Jasmonic acid (CED0001664)

Record Information
Version1.0
Creation Date2016-05-26 01:46:03 UTC
Update Date2026-08-18 19:46:51 UTC
SynCED IDCED0001664
Secondary Accession Numbers
  • CHEM030252
Identification
Common NameJasmonic acid
ClassSmall Molecule
Description
Jasmonic acid is an organic compound with the chemical formula C12H18O3 and an average molecular weight of 210.27 g/mol. Jasmonic acid belongs to the lineolic acids and derivatives, a subclass of fatty acyls within the organic compounds. It is further classified under the superclass of lipids and lipid-like molecules. This compound is found in or released from six recorded sources across two primary categories. Within food, food processing, and cookware, it is associated with the preparation of malt, the preparation of vinegar, the preparation of wort, and the treatment of hops. Additionally, it is identified in household cleaning and consumer products, specifically relating to pipe accessories and other smoking requisites.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
(-)-Jasmonic acidChEBI
(1R,2R)-3-oxo-2-(2Z)-2-Penten-ylcyclopentanacetic acidChEBI
(1R,2R)-3-oxo-2-(Pent-2Z-enyl)-cyclopentaneacetic acidChEBI
2-{(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl}acetateChEBI
JasmonateChEBI
{(1R,2R)-3-oxo-2-[(Z)pent-2-enyl]cyclopent-2-enyl}acetic acidKegg
(-)-JasmonateKegg
(1R,2R)-3-oxo-2-(2Z)-2-Penten-ylcyclopentanacetateGenerator
(1R,2R)-3-oxo-2-(Pent-2Z-enyl)-cyclopentaneacetateGenerator
2-{(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl}acetic acidGenerator
{(1R,2R)-3-oxo-2-[(Z)pent-2-enyl]cyclopent-2-enyl}acetateGenerator
7-Epi-jasmonic acidMeSH
(Z)-trans-3-Oxo-2-(2-pentenyl)-cyclopentaneacetic acidPhytoBank
[1R-[1alpha,2beta(Z)]]-3-Oxo-2-(2-pentenyl)-cyclopentaneacetic acidPhytoBank
[1R-[1α,2β(Z)]]-3-Oxo-2-(2-pentenyl)-cyclopentaneacetic acidPhytoBank
(1R,2R)-3-Oxo-2-(2Z)-2-pentenyl-cyclopentaneacetic acidPhytoBank
(1R,2R)-3-Oxo-2-(2Z)-2-penten-1-ylcyclopentaneacetic acidPhytoBank
(1R,2R)-Jasmonic acidPhytoBank
(3R,7R)(-)-Jasmonic acidPhytoBank
JAPhytoBank
Chemical FormulaC12H18O3
Average Molecular Mass210.270 g/mol
Monoisotopic Mass210.126 g/mol
CAS Registry Number6894-38-8
IUPAC Name2-[(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]acetic acid
Traditional Namejasmonic acid
SMILESCC\C=C/C[C@@H]1[C@@H](CC(O)=O)CCC1=O
InChI IdentifierInChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1
InChI KeyZNJFBWYDHIGLCU-HWKXXFMVSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as jasmonic acids. These are lipids containing or derived from a jasmonic acid, with a structure characterized by the presence of an alkene chain linked to a 2-(3-oxocyclopentyl)acetic acid moiety.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassLineolic acids and derivatives
Direct ParentJasmonic acids
Alternative Parents
Substituents
  • Jasmonic acid
  • Cyclic ketone
  • Ketone
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological Roles
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.92 g/LALOGPS
logP2.36ALOGPS
logP2.41ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)4.71ChemAxon
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity58.56 m³·mol⁻¹ChemAxon
Polarizability22.93 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrumsplash10-0gc1-3910000000-fc5414b8972660237107Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-00di-1960000000-15b13e2686e63dbec8acNot AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0fur-5920000000-56a3bfca05d9c2a0fb58Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-053r-6900000000-6dbc88cef2dd120798d4Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-0fy9-9450000000-0d94fd142631685c4b7bNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-9000000000-2d9af7143ec50cf2d0d0Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-9000000000-2d9af7143ec50cf2d0d0Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-066r-2930000000-fa66a377eb1b1fca8f5cNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-014i-0900000000-6a243c2851549d3933a0Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-0090000000-32f15e4d1ce43554b369Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-1090000000-0eea64532a321522940aNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-1090000000-dcd76ae3b160ae066dacNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-1090000000-04497dd8bc966faba21cNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-2090000000-1aa739b17227b8175964Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-2090000000-c3df319b32792e702631Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-4090000000-aa4a7a821d19b44f0cd5Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-5090000000-82f8a4dbefd75fc32972Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-6090000000-910ea32926dde4e482cbNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-9080000000-56dfbbb726baa8bf1ca7Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-9030000000-a7e12bbe5010ba971a9cNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-9010000000-8184a91f4d8f167c8442Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-9000000000-dcce12c198d67bee2dbeNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-9000000000-47b37bf1431de1c71ac6Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-9000000000-b8485c47ca16500d47c9Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-014i-0900000000-950facc2be1cf2c82d8aNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-9000000000-e3fd77637016e123cdf0Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000j-0900000000-040f7ed5f38f5823a12fNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-2090400000-c723f443748062335ce6Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-4090300000-040d95a6572bf3cbc652Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-9051000000-1fa05530da91632d2417Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-9010000000-dbd41d4868135139a501Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-0093000000-edfc703665fdff99ebb5Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03di-0790000000-e22a4e06fb117bd9dccbNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03di-0970000000-24cacb7323fc8f01bf0eNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03di-0950000000-addee67f0a1382b3fcacNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0il3-0920000000-8790b3025e5ef80b6523Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0f8c-1900000000-634f28fed476e0ae7dc4Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0kal-3900000000-52015a5f80a2d236d1d0Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-4900000000-5a39efdab9aa1d90dea0Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-053u-7900000000-6ceaa3f6b45e34e60575Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-05o3-9700000000-b074c4e1a4ffe9569da1Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-05o3-9600000000-3f4acb882297a3328d9dNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0apl-9500000000-fc7bbf65ca01fd3f027fNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0api-9300000000-39a26747bf52868b01d1Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0apl-9300000000-dd502db570491c417f96Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0apl-9200000000-43ace5655fa3b38fb663Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-05po-9100000000-34527e2de086b6001857Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-05ox-9100000000-8d17e2c91cd5586144c7Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-0900000000-af24a6a9d429f105ea92Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-0900000000-be9ce8f64dc267cf9b97Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03di-0970000000-7305ff5b0309da2656b8Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03di-0970000000-b6a78e44f721190b18beNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03e9-0950000000-b10c3d73ef27400e5ed0Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0il0-0920000000-6035a368876677946529Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0gx3-0920000000-47c9cdf6e4765d047271Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0gx3-0910000000-4c2dcb4f05e788504599Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0f89-0900000000-6a7ad7708e7700a059c3Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0f89-1900000000-0144ede2ec9922022931Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0kai-2900000000-5a4dc772d47a290328bfNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0kai-3900000000-dc21c85eeaa844d3badcNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-053r-5900000000-600fd683e0e496a1bb24Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0apl-9700000000-5e6f18f4d569fbb0dc70Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0apl-9400000000-30a6a3baee50dc1a17ecNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-069u-9200000000-bbf1cee7480d6f202b95Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0693-9200000000-52920db559feb8d709efNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0693-9200000000-59b1a6fbe761ea793584Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000x-0900000000-cb1e32ceab56871a5772Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-4900000000-7b00a6762d7428bc73faNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-9000000000-0ae8d2338f48c17984cdNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001l-4900000000-7fdfbdd0e443e572c48fNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-9000000000-791c4364189bf936d4c3Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-0900000000-1787838de594043775bbNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-0900000000-6474a0542488e572555fNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-0900000000-bea0cc1a4f5278a3588cNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-0900000000-def9d5ea2618966f02dfNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-0900000000-eef925410d22ceb568c5Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000x-0900000000-6c1adee803f0bbe05001Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001l-0900000000-6f53a09fcd8bcb5597c0Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-0900000000-70c7cca1cbf94dacb6feNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-0900000000-19449f96087ee5cb37b6Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-1900000000-9db8a505ae276f5b15caNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-1900000000-aa854cf5c4925b8b37e1Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-2900000000-bcec0e6c0d64e7b705f0Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a5c-5900000000-8eea57c6aad2f180848cNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4l-8900000000-058afb39d200e04134baNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4l-9700000000-791878b4b64dbdcc3704Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-054o-9500000000-52769490334232ee9dc2Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-05ox-9400000000-0411afef4963cf300758Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-0900000000-41bb02f429e6d03d36cfNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-9000000000-0ae8d2338f48c17984cdNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0aor-1900000000-18d47eff2740bdfbc8cdNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-9000000000-e00a200a55116760055cNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-9200000000-38d93dcb528d549f9d82Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-0900000000-39689e2163932549eca9Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-0900000000-5b55f6af56b2d72921a2Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-0900000000-3962eb1a419370fae20bNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0059-0900000000-6474bdce4b493dab6a95Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0059-0900000000-886f52f5999bba9d3c49Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-003r-0900000000-d9e32d96dcd2d6628cb2Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0560-1900000000-5df44af05c3561f512a5Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-05po-2900000000-cfa8e33bf540cde0b8e2Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-05mo-4900000000-114c98ca3a7d158f61d8Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-05mo-6900000000-4e10a115ada2fe716698Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-05ox-7900000000-24fd2f8a1256c8988cfdNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-016u-9800000000-c1cadd82342949f6e2fcNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-0900000000-db17878c4a3ee637d938Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-3900000000-bbbf4333037ea6675e25Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-0900000000-30fb896fa692c1298814Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-1900000000-026c408d51a36962cb56Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-2900000000-fd7edf0eb6420f3ef154Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-2900000000-50c46aa2d7c9900a59c7Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0zgl-3900000000-91467902b050ca071605Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a59-5900000000-f8baf13fd60f8a849642Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a59-9600000000-41a088f273998b9dd848Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0arr-9300000000-61637e30a3f66da4de18Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-069r-9100000000-b24f0f675d1c21b056c5Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-016r-9100000000-8006239396c6bf023408Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001l-5900000000-761a61da43e82fc16d07Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-9000000000-17b12b7966a0673b00b7Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-0900000000-742da40aa5589c85263eNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-0900000000-15b988e15d8499bec992Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-0900000000-a1e40455b956cd1c6cd9Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-1900000000-4bac0d184b475db255d2Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a59-2900000000-dfe84d7492ab8bd93564Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-3900000000-d25c43a0cd2f1119b5c6Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-4900000000-0f9050c4bcc5559d07ceNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4l-7900000000-7580946567162b5aa4e5Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a6u-9700000000-bbc42dfe8737d7f9ca8dNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-05ox-9500000000-4d5c496a124fedf159edNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-3900000000-384dafe2195788af361aNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-9000000000-ab233c95e97f460dd100Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03dl-1940000000-cbdd7749a0552b6dcb18Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-015c-9700000000-4b9efb60332c4d520667Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0f9x-9100000000-e7e90e131d7ac7d27a35Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0aor-0690000000-d03d837380060d855a00Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0aor-3950000000-30695cc3cca6390fcaceNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4m-9400000000-c0d8ea2d3164bace07b2Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-9000000000-ec3571c239d0c5c37921Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-9000000000-396cf428ae175e04137fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-0ee0c89f8c924a9c618fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0gyp-2910000000-a69f966566f2bc59fb69Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001j-5900000000-2ec8ca38efed6833e272Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-005c-9000000000-95226024b29c669c7cfdNot AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
2404.0 Log mg/kg [1400:4300]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionDescriptionReference
Oxidative StressHas Therapeutic Effect OnNot AvailableNot AvailablePMC13455340
injuryAssociated With?Not AvailableNot AvailablePMC10443375
MycosesHas Therapeutic Effect OnNot AvailableNot AvailablePMC8127832
DroughtsAssociated With?Not AvailableNot AvailablePMC10537498
Exposure Sources
Source IDSourceSectorReference
CEDs000010Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.Agriculture & land managementPubChem
CEDs000013Soil?Soil serves as a critical medium for plant growth and sustains various ecological functions; however, it can become a reservoir for synthetic chemical contamination.Agriculture & land managementPMC11727372
CEDs000233Brushes?Brushes used in personal care and cosmetics can be a source of synthetic chemical contamination due to the materials and coatings used in their manufacturing.Personal care & cosmeticsPubChem
CEDs000514Discharge Lamps?Discharge lamps, including fluorescent and high-intensity discharge (HID) lamps, are commonly used for lighting applications due to their energy efficiency and brightness.Electrical & Electronic EquipmentPubChem
CEDs000518Electrically Stimulated Smoking Devices?Electrically stimulated smoking devices, commonly known as e-cigarettes or vape pens, utilize electrical components to heat a liquid solution, often containing nicotine, flavorings, and other additives, to produce an aerosol for inhalation.Electrical & Electronic EquipmentPubChem
CEDs000521Fixed Capacitors And Their Manufacture?Fixed capacitors are passive electronic components used to store and release electrical energy, playing a critical role in various circuits.Electrical & Electronic EquipmentPubChem
CEDs000537Television Systems?Television systems can be a source of synthetic chemical contamination due to the various materials and components used in their manufacture and operation.Electrical & Electronic EquipmentPubChem
CEDs000544Fermentation Processes For Beer?Fermentation processes for beer involve the conversion of sugars into alcohol and carbon dioxide by yeast.Food, food processing & cookwarePubChem
CEDs000545Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.Food, food processing & cookwarePubChem
CEDs000547Preparation Of Malt?Malt preparation involves the germination and drying of cereal grains, primarily barley, to produce malt for brewing and food products.Food, food processing & cookwarePubChem
CEDs000548Preparation Of Vinegar?Vinegar is produced through the fermentation of ethanol by acetic acid bacteria, resulting in a solution that typically contains 4-8% acetic acid.Food, food processing & cookwarePubChem
CEDs000550Preparation Of Wort?The preparation of wort involves the extraction of sugars from malted grains, a crucial step in the brewing process.Food, food processing & cookwarePubChem
CEDs000553Treatment Of Hops?Hops, a key ingredient in brewing and food flavoring, can be a source of synthetic chemical contamination due to various agricultural practices.Food, food processing & cookwarePubChem
CEDs000555Bleaching Agents?Bleaching agents are chemical substances used to whiten or lighten materials, often employed in various cleaning products for their stain removal and disinfecting properties.Household cleaning & consumer productsPubChem
CEDs000556Cigar Cigarettes?Cigar cigarettes are a source of synthetic chemical contamination due to the combustion of various tobacco blends and additives.Household cleaning & consumer productsPubChem
CEDs000560Other Smoking Requisites?Other smoking requisites, including items such as lighters, matches, and rolling papers, can introduce synthetic chemical contamination through various components and additives.Household cleaning & consumer productsPubChem
CEDs000561Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.Household cleaning & consumer productsPubChem
CEDs000562Pipe Accessories?Pipe accessories, such as fittings, connectors, and seals, are components used in plumbing systems to facilitate the flow of liquids and gases.Household cleaning & consumer productsPubChem
CEDs000563Soap Detergents?Soap detergents are synthetic surfactants designed to enhance the cleaning efficacy of water by reducing surface tension, allowing for better interaction with dirt and grease.Household cleaning & consumer productsPubChem
CEDs000569Tobacco Smoke Filters?Tobacco smoke filters are designed to reduce the inhalation of harmful substances in cigarette smoke, including tar and other particulate matter.Household cleaning & consumer productsPubChem
CEDs000578Making Cigars?The process of making cigars involves several steps, including the cultivation of tobacco, fermentation, and the application of various additives to enhance flavor and preservation.Industrial manufacturing & chemical processingPubChem
CEDs000580Manufacture Preparation Of Tobacco Products?The manufacture and preparation of tobacco products involve various processes that can result in the introduction of synthetic chemicals into the environment.Industrial manufacturing & chemical processingPubChem
CEDs000596Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.Agriculture & land managementPubChem
CEDs000597Chemosterilants?Chemosterilants are synthetic chemicals designed to induce sterility in target pest populations, thereby controlling their reproduction and mitigating damage to crops.Agriculture & land managementPubChem
CEDs000600Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.Agriculture & land managementPubChem
CEDs000602Molluscicides?Molluscicides are synthetic chemicals specifically designed to control and eliminate mollusks, such as snails and slugs, which can be detrimental to crops and agricultural productivity.Agriculture & land managementPubChem
CEDs000603Nematocides?Nematocides are synthetic chemicals specifically designed to control nematodes, which are microscopic roundworms that can cause significant damage to crops and plants.Agriculture & land managementPubChem
CEDs000604Pest Attractants?Pest attractants are synthetic chemicals designed to lure specific pests for monitoring or control purposes.Agriculture & land managementPubChem
CEDs000605Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.Agriculture & land managementPubChem
CEDs000606Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.Agriculture & land managementPubChem
CEDs000607Rodenticides(1)?Rodenticides are synthetic chemicals specifically formulated to control rodent populations, serving as a crucial tool in managing pests that can damage crops and spread diseases.Agriculture & land managementPubChem
CEDs000608Rodenticides?Rodenticides are chemical substances specifically designed to control rodent populations by causing death through various mechanisms, including anticoagulation or neurotoxicity.Agriculture & land managementPubChem
CEDs000609Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.Personal care & cosmeticsPubChem
CEDs000610Aftersun Products?Aftersun products are designed to soothe and hydrate the skin after sun exposure, often containing various synthetic chemicals such as emollients, preservatives, and fragrances.Personal care & cosmeticsPubChem
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsPubChem
CEDs000613Depilatories?Depilatories are products designed to remove unwanted hair through the application of synthetic chemicals that break down the protein structure of hair, facilitating its removal.Personal care & cosmeticsPubChem
CEDs000614Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.Personal care & cosmeticsPubChem
CEDs000615Eye Makeup Products?Eye makeup products, including mascaras, eyeliners, and eyeshadows, often contain a variety of synthetic chemicals such as pigments, preservatives, and film-forming agents.Personal care & cosmeticsPubChem
CEDs000617Lip Care Products?Lip care products, including lipsticks, balms, and glosses, often contain a variety of synthetic chemicals such as parabens, phthalates, and synthetic fragrances.Personal care & cosmeticsPubChem
CEDs000618Lip Makeup Products?Lip makeup products, such as lipsticks, lip glosses, and lip liners, often contain a variety of synthetic chemicals, including pigments, preservatives, and emollients.Personal care & cosmeticsPubChem
CEDs000632Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.Textiles, leather & furnishingsPubChem
CEDs000643Headwear?Headwear made from synthetic materials often incorporates chemicals used in the manufacturing and finishing processes, such as dyes, flame retardants, and water repellents.Textiles, leather & furnishingsPubChem
CEDs000671Airplanes And Helicopters?Airplanes and helicopters are significant sources of synthetic chemical contamination primarily through the use of aviation fuels, lubricants, and de-icing agents.Aviation & AerospacePubChem
CEDs000678Nitrogenous Fertilisers?Nitrogenous fertilizers are synthetic chemical compounds primarily used to enhance plant growth by supplying essential nitrogen, a crucial nutrient for photosynthesis and protein synthesis.Agriculture & land managementPubChem
CEDs000679Phosphatic Fertilisers?Phosphatic fertilizers are synthetic chemical products primarily composed of phosphorus, which is essential for plant growth.Agriculture & land managementPubChem
CEDs000685Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.Building & ConstructionPubChem
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingPubChem
CEDs000698Jewellery?Jewellery production often involves the use of various synthetic chemicals during the extraction and processing of metals.Mining & metal processingPubChem
CEDs000734Coating Compositions?Coating compositions, which include paints, sealants, and varnishes, are formulated with a variety of synthetic chemicals such as solvents, resins, pigments, and additives.Building & ConstructionPubChem
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsPubChem
CEDs000740Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.Paper, pulp & fiber productsPubChem
CEDs000743Sludge Treatment?Sludge treatment involves the processing of waste materials generated from wastewater treatment plants, which often contain a variety of organic and inorganic substances.Wastewater, sanitation & biosolidsPubChem
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsPubChem
CEDs00952Maize LeavesAgriculture & land managementPMC11857212
CEDs01187RiceFood, food processing & cookwarePMC10979413
CEDs01208FruitFood, food processing & cookwarePMC8359797
CEDs01216Artificial DietFood, food processing & cookwarePMC5713248
CEDs01291Wheat SeedlingsFood, food processing & cookwarePMC12609586
CEDs01554Wheat LeavesFood, food processing & cookwarePMC12287138
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Purine nucleoside phosphorylase YfiH structureClick to view 3D structurePurine nucleoside phosphorylase YfiHP33644Escherichia coli (strain K12)KnownNot Available
Prostaglandin E2 receptor EP2 subtype structureClick to view 3D structureProstaglandin E2 receptor EP2 subtypeP43116HumansPredicted (SEA)
Prediction Confidence Score
0.299
Applicability Domain
0.323
Statistical Significance
0.0036
Supporting Reference Compounds
95
E-value
27.7143
Prostaglandin E2 receptor EP3 subtype structureClick to view 3D structureProstaglandin E2 receptor EP3 subtypeP43115HumansPredicted (SEA)
Prediction Confidence Score
0.281
Applicability Domain
0.323
Statistical Significance
0.0085
Supporting Reference Compounds
102
E-value
66.4054
Prostacyclin receptor structureClick to view 3D structureProstacyclin receptorP43119HumansPredicted (SEA)
Prediction Confidence Score
0.274
Applicability Domain
0.323
Statistical Significance
0.0052
Supporting Reference Compounds
63
E-value
40.7151
Prostaglandin E2 receptor EP4 subtype structureClick to view 3D structureProstaglandin E2 receptor EP4 subtypeP35408HumansPredicted (SEA)
Prediction Confidence Score
0.27
Applicability Domain
0.323
Statistical Significance
0.0126
Supporting Reference Compounds
92
E-value
98.3236
Click to view 3D structureProstaglandin E2 receptor EP1 subtypeP35375Mus musculusPredicted (SEA)
Prediction Confidence Score
0.268
Applicability Domain
0.323
Statistical Significance
0.0031
Supporting Reference Compounds
24
E-value
24.289
Click to view 3D structureProstaglandin E2 receptor EP3 subtypeP30557Mus musculusPredicted (SEA)
Prediction Confidence Score
0.268
Applicability Domain
0.323
Statistical Significance
0.0041
Supporting Reference Compounds
32
E-value
32.3074
Click to view 3D structureProstaglandin E2 receptor EP4 subtypeP32240Mus musculusPredicted (SEA)
Prediction Confidence Score
0.268
Applicability Domain
0.323
Statistical Significance
0.0043
Supporting Reference Compounds
29
E-value
33.4752
Click to view 3D structureProstaglandin E2 receptor EP2 subtypeQ62053Mus musculusPredicted (SEA)
Prediction Confidence Score
0.268
Applicability Domain
0.323
Statistical Significance
0.0026
Supporting Reference Compounds
25
E-value
20.2408
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)
Prediction Confidence Score
0.253
Applicability Domain
0.295 Low confidence
Statistical Significance
0.0689
Supporting Reference Compounds
127
E-value
536.148
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)
Prediction Confidence Score
0.251
Applicability Domain
0.295 Low confidence
Statistical Significance
0.0961
Supporting Reference Compounds
192
E-value
748.287
Click to view 3D structureSodium- and chloride-dependent betaine transporterP48065HumansPredicted (SEA)
Prediction Confidence Score
0.25
Applicability Domain
0.308
Statistical Significance
8.00e-05
Supporting Reference Compounds
8
E-value
0.622794
Click to view 3D structureProstaglandin E2 receptor EP1 subtypeP34995HumansPredicted (SEA)
Prediction Confidence Score
0.249
Applicability Domain
0.323
Statistical Significance
0.0325
Supporting Reference Compounds
78
E-value
253.01
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)
Prediction Confidence Score
0.239
Applicability Domain
0.295 Low confidence
Statistical Significance
0.0748
Supporting Reference Compounds
89
E-value
582.234
Click to view 3D structureSolute carrier organic anion transporter family member 2A1Q9EPT5Mus musculusPredicted (SEA)
Prediction Confidence Score
0.238
Applicability Domain
0.262 Low confidence
Statistical Significance
0.001
Supporting Reference Compounds
2
E-value
8.01847
Click to view 3D structureSolute carrier organic anion transporter family member 2B1Q9JHI3Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.235
Applicability Domain
0.254 Low confidence
Statistical Significance
0.0011
Supporting Reference Compounds
2
E-value
8.79696
Click to view 3D structureProstaglandin D2 receptorQ13258HumansPredicted (SEA)
Prediction Confidence Score
0.234
Applicability Domain
0.319
Statistical Significance
0.0654
Supporting Reference Compounds
81
E-value
509.523
Click to view 3D structureOxoeicosanoid receptor 1Q8TDS5HumansPredicted (SEA)
Prediction Confidence Score
0.233
Applicability Domain
0.31
Statistical Significance
0.0014
Supporting Reference Compounds
4
E-value
11.0546
Gamma-aminobutyric acid receptor subunit rho-1 structureClick to view 3D structureGamma-aminobutyric acid receptor subunit rho-1P24046HumansPredicted (SEA)
Prediction Confidence Score
0.23
Applicability Domain
0.25 Low confidence
Statistical Significance
1.00e-04
Supporting Reference Compounds
9
E-value
0.778492
Click to view 3D structureProstaglandin E2 receptor EP4 subtypeP43114Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.229
Applicability Domain
0.323
Statistical Significance
0.0076
Supporting Reference Compounds
16
E-value
59.3211
Thromboxane A2 receptor structureClick to view 3D structureThromboxane A2 receptorP21731HumansPredicted (SEA)
Prediction Confidence Score
0.225
Applicability Domain
0.237 Low confidence
Statistical Significance
0.112
Supporting Reference Compounds
96
E-value
871.6
Click to view 3D structureEsteraseA3QR02Chilo suppressalisPredicted (SEA)
Prediction Confidence Score
0.224
Applicability Domain
0.224 Low confidence
Statistical Significance
0.0012
Supporting Reference Compounds
1
E-value
9.10836
Click to view 3D structureNuclear receptor subfamily 4 group A member 2Q07917Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.224
Applicability Domain
0.254 Low confidence
Statistical Significance
0.0022
Supporting Reference Compounds
3
E-value
17.049
Prostaglandin F2-alpha receptor structureClick to view 3D structureProstaglandin F2-alpha receptorP43088HumansPredicted (SEA)
Prediction Confidence Score
0.219
Applicability Domain
0.323
Statistical Significance
0.0824
Supporting Reference Compounds
50
E-value
641.4
Retinoic acid receptor RXR-alpha structureClick to view 3D structureRetinoic acid receptor RXR-alphaP19793HumansPredicted (SEA)
Prediction Confidence Score
0.217
Applicability Domain
0.31
Statistical Significance
0.0682
Supporting Reference Compounds
82
E-value
530.932
Free fatty acid receptor 1 structureClick to view 3D structureFree fatty acid receptor 1O14842HumansPredicted (SEA)
Prediction Confidence Score
0.216
Applicability Domain
0.283 Low confidence
Statistical Significance
0.1076
Supporting Reference Compounds
56
E-value
837.424
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0032797
FooDB IDFDB015493
Phenol Explorer IDNot Available
KNApSAcK IDC00000218
BiGG IDNot Available
BioCyc IDCPD-734
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkJasmonic_acid
Chemspider ID4444606
ChEBI ID18292
PubChem Compound ID5281166
Kegg Compound IDC08491
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available