Strobilurin A (CED0016924)

Record Information
Version1.0
Creation Date2016-05-25 21:42:14 UTC
Update Date2026-08-19 16:06:47 UTC
Accession NumberCHEM024446
Identification
Common NameStrobilurin A
ClassSmall Molecule
Description
Strobilurin A is an organic compound with the formula C16H18O3 and an average molecular weight of 258.31 g/mol. Strobilurin A belongs to the styrenes, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid substance is found in or released from two recorded sources: antibiotics in healthcare, pharmaceuticals, and veterinary products, as well as indoor air via dust and atmospheric transport. Recorded exposure routes for this compound include oral and inhalation.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Methyl 2-(methoxymethylene)-3-methyl-6-phenyl-3,5-hexadienoate, 9ciHMDB
MuciderminHMDB
MucidinHMDB
Mucidin bHMDB
Methyl (2Z,3E,5Z)-2-(methoxymethylidene)-3-methyl-6-phenylhexa-3,5-dienoic acidHMDB
Strobilurin aMeSH
Chemical FormulaC16H18O3
Average Molecular Mass258.312 g/mol
Monoisotopic Mass258.126 g/mol
CAS Registry Number52110-55-1
IUPAC Namemethyl (2Z,3E,5Z)-2-(methoxymethylidene)-3-methyl-6-phenylhexa-3,5-dienoate
Traditional Namemethyl (2Z,3E,5Z)-2-(methoxymethylidene)-3-methyl-6-phenylhexa-3,5-dienoate
SMILESCO\C=C(\C(\C)=C\C=C/C1=CC=CC=C1)/C(=O)OC
InChI IdentifierInChI=1S/C16H18O3/c1-13(15(12-18-2)16(17)19-3)8-7-11-14-9-5-4-6-10-14/h4-12H,1-3H3/b11-7-,13-8+,15-12-
InChI KeyJSCQSBGXKRTPHZ-VTCBNAHJSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassStyrenes
Direct ParentStyrenes
Alternative Parents
Substituents
  • Styrene
  • Fatty acid ester
  • Fatty acyl
  • Vinylogous ester
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Methyl ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxide
  • Organooxygen compound
  • Organic oxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
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 Solubility0.0065 g/LALOGPS
logP4.18ALOGPS
logP3.34ChemAxon
logS-4.6ALOGPS
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity78.16 m³·mol⁻¹ChemAxon
Polarizability28.55 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-002g-4980000000-22543cb1f034a3b4a35aNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-0490000000-59e3a5b8bfefd0960c79Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-1920000000-a38fda97db749c3a466bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0uy3-4900000000-4ab4acc606fe5e363d31Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-0090000000-07949ce9b75668e910aaNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-0190000000-70279297d2a0a54ac6cbNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-053s-9830000000-0e8651413f1542266d8dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00or-0970000000-f94d1ba13529a9cd72f0Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014l-1910000000-49609918a2b99c42e252Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000f-4900000000-3f60ac9d2e5b64ed7f14Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-08fr-0190000000-b55461356152ba2b2b93Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052e-0900000000-6465e7ddae8f05ba258eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000y-4910000000-824bb1757e2e3433b327Not AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
1634.0Log mg/kg[920:2900]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
19Indoor airAir, dust & atmospheric transportNot Available
306AntibioticsHealthcare, pharmaceuticals & veterinary productsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureSortase AQ8CM62Streptococcus mutansPredicted (SEA)9.34191
Click to view 3D structureTransient receptor potential cation channel subfamily A member 1Q6RI86Rattus norvegicusPredicted (SEA)10.2761
Cytochrome P450 1B1 structureClick to view 3D structureCytochrome P450 1B1Q16678HumansPredicted (SEA)50.2127
Amine oxidase [flavin-containing] B structureClick to view 3D structureAmine oxidase [flavin-containing] BP27338HumansPredicted (SEA)219.613
Transient receptor potential cation channel subfamily V member 1 structureClick to view 3D structureTransient receptor potential cation channel subfamily V member 1Q8NER1HumansPredicted (SEA)71.8548
Transcription factor EB structureClick to view 3D structureTranscription factor EBP19484HumansPredicted (SEA)11.2103
Interstitial collagenase structureClick to view 3D structureInterstitial collagenaseP03956HumansPredicted (SEA)296.294
Matrix metalloproteinase-9 structureClick to view 3D structureMatrix metalloproteinase-9P14780HumansPredicted (SEA)399.678
72 kDa type IV collagenase structureClick to view 3D structure72 kDa type IV collagenaseP08253HumansPredicted (SEA)488.348
Nuclear factor erythroid 2-related factor 2 structureClick to view 3D structureNuclear factor erythroid 2-related factor 2Q16236HumansPredicted (SEA)24.9896
Tissue factor structureClick to view 3D structureTissue factorP13726HumansPredicted (SEA)45.4639
Click to view 3D structure17-beta-hydroxysteroid-dehydrogenaseO93874Cochliobolus lunatusPredicted (SEA)8.87481
Protein deacetylase HDAC6 structureClick to view 3D structureProtein deacetylase HDAC6Q9UBN7HumansPredicted (SEA)1025.74
Histone deacetylase 8 structureClick to view 3D structureHistone deacetylase 8Q9BY41HumansPredicted (SEA)633.148
Histone deacetylase 1 structureClick to view 3D structureHistone deacetylase 1Q13547HumansPredicted (SEA)985.104
Histone deacetylase 2 structureClick to view 3D structureHistone deacetylase 2Q92769HumansPredicted (SEA)588.54
Cytochrome P450 1A2 structureClick to view 3D structureCytochrome P450 1A2P05177HumansPredicted (SEA)1238.19
Histone deacetylase 3 structureClick to view 3D structureHistone deacetylase 3O15379HumansPredicted (SEA)514.116
Histone deacetylase 4 structureClick to view 3D structureHistone deacetylase 4P56524HumansPredicted (SEA)384.653
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)2521.3
Transient receptor potential cation channel subfamily A member 1 structureClick to view 3D structureTransient receptor potential cation channel subfamily A member 1O75762HumansPredicted (SEA)34.3315
Click to view 3D structureCytochrome bP24964Sus scrofaPredicted (SEA)1.94623
Histone deacetylase 7 structureClick to view 3D structureHistone deacetylase 7Q8WUI4HumansPredicted (SEA)374.066
Sentrin-specific protease 7 structureClick to view 3D structureSentrin-specific protease 7Q9BQF6HumansPredicted (SEA)320.427
Click to view 3D structurePolyamine deacetylase HDAC10Q969S8HumansPredicted (SEA)349.232
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0030420
FooDB IDFDB002284
Phenol Explorer IDNot Available
KNApSAcK IDC00018154
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkStrobilurin
Chemspider ID30776832
ChEBI IDNot Available
PubChem Compound ID131751015
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.