Artemoin A (CED0039183)

Record Information

Version

1.0

Creation Date

2016-05-25 23:58:48 UTC

Update Date

2026-04-05 16:31:37 UTC

Accession Number

CHEM027782

Identification

Common Name

Artemoin A

Class

Small Molecule

Description

Artemoin A is an organic compound with the chemical formula C35H66O4. Artemoin A belongs to the fatty alcohols, a subclass of fatty acyls within the organic compounds. With an average molecular weight of 550.90 g/mol, Artemoin A is a heavy molecule. This substance has been found in or released from one recorded source: indoor air, specifically within air, dust, and atmospheric transport. The recorded exposure route for this compound is inhalation.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(19,20-Dihydroxytriacontyl)-5-methyl-2(5H)-furanone	ChEBI
3-(19,20-Dihydroxytriacontyl)-5-methyl-2,5-dihydrofuran-2-one	ChEBI

Chemical Formula

C₃₅H₆₆O₄

Average Molecular Mass

550.896 g/mol

Monoisotopic Mass

550.496 g/mol

CAS Registry Number

Not Available

IUPAC Name

3-(19,20-dihydroxytriacontyl)-5-methyl-2,5-dihydrofuran-2-one

Traditional Name

3-(19,20-dihydroxytriacontyl)-5-methyl-5H-furan-2-one

SMILES

CCCCCCCCCCC(O)C(O)CCCCCCCCCCCCCCCCCCC1=CC(C)OC1=O

InChI Identifier

InChI=1S/C35H66O4/c1-3-4-5-6-7-19-22-25-28-33(36)34(37)29-26-23-20-17-15-13-11-9-8-10-12-14-16-18-21-24-27-32-30-31(2)39-35(32)38/h30-31,33-34,36-37H,3-29H2,1-2H3

InChI Key

KKUONIIRIFHWJC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as annonaceous acetogenins. These are waxy derivatives of fatty acids (usually C32 or C34), containing a terminal carboxylic acid combined with a 2-propanol unit at the C-2 position to form a methyl- substituted alpha,beta-unsaturated-gamma-lactone. One of their interesting structural features is a single, adjacent, or nonadjacent tetrahydrofuran (THF) or tetrahydropyran (THP) system with one or two flanking hydroxyl group(s) at the center of a long hydrocarbon chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Annonaceous acetogenins

Alternative Parents

Substituents

Annonaceae acetogenin skeleton
Long chain fatty alcohol
2-furanone
Dihydrofuran
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Lactone
1,2-diol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Alcohol
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	4.8e-05 g/L	ALOGPS
logP	9.86	ALOGPS
logP	11.78	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Acidic)	13.88	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	166.48 m³·mol⁻¹	ChemAxon
Polarizability	74.57 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-00fr-4913410000-567b337002978962a6cc	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0f9w-8544359000-163dc90bc4f0c6e7ef2f	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0100190000-db7d9acc67d293e8aece	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-3914240000-5eef36aa4a8b4a116d52	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0gvx-9872300000-c64fa24c1ee5f3234c29	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0000090000-ca3229313e336a4346a3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-1605190000-b30e95327d54884d86b7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-07bb-4918110000-b561a1a86d6cc1ed914a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0001190000-5c70b4daea46f909a5ba	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-2204090000-a2592e1106717f5eeec8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01t9-4309010000-818a28e591d67fc51354	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0gc0-1001190000-a9da090100612d77b719	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0fsi-2000290000-82a6b9e6fcea4e03ca5d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-05nf-9001100000-1d98ec0d837ae124231c	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
6669.0	Log mg/kg	[3800:12000]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
19	Indoor air	Air, dust & atmospheric transport	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 11	Q8HXG6	Bos taurus	Predicted (SEA)	0.233548
Click to view 3D structure	3-oxoacyl-[acyl-carrier-protein] synthase 1	P9WQD9	Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)	Predicted (SEA)	1.63483
Click to view 3D structure	Nuclear receptor subfamily 4 group A member 2	Q07917	Rattus norvegicus	Predicted (SEA)	2.25763
Click to view 3D structure	Sarcoplasmic/endoplasmic reticulum calcium ATPase 3	Q64518	Mus musculus	Predicted (SEA)	16.504
Click to view 3D structure	Polyunsaturated fatty acid 5-lipoxygenase	P09917	Humans	Predicted (SEA)	151.105
Click to view 3D structure	M-phase inducer phosphatase 2	P30305	Humans	Predicted (SEA)	13.7015
Click to view 3D structure	Potassium channel subfamily K member 2	Q920B6	Rattus norvegicus	Predicted (SEA)	2.56902
Click to view 3D structure	Prostaglandin E2 receptor EP2 subtype	P43116	Humans	Predicted (SEA)	76.6815
Click to view 3D structure	Alkaline ceramidase 2	Q5QJU3	Humans	Predicted (SEA)	45.8532
Click to view 3D structure	Prostaglandin E2 receptor EP1 subtype	P35375	Mus musculus	Predicted (SEA)	25.0674
Click to view 3D structure	Prostaglandin E2 receptor EP3 subtype	P30557	Mus musculus	Predicted (SEA)	33.2416
Click to view 3D structure	Prostaglandin E2 receptor EP4 subtype	P32240	Mus musculus	Predicted (SEA)	34.4872
Click to view 3D structure	Prostaglandin E2 receptor EP2 subtype	Q62053	Mus musculus	Predicted (SEA)	20.7079
Click to view 3D structure	Prostaglandin E2 receptor EP4 subtype	P35408	Humans	Predicted (SEA)	112.804
Click to view 3D structure	Prostaglandin E2 receptor EP3 subtype	P43115	Humans	Predicted (SEA)	148.692
Click to view 3D structure	M-phase inducer phosphatase 2	P30306	Mus musculus	Predicted (SEA)	5.60514
Click to view 3D structure	CAI-1 autoinducer sensor kinase/phosphatase CqsS	Q9KM66	Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)	Predicted (SEA)	10.1204
Click to view 3D structure	Vitamin K epoxide reductase complex subunit 1	Q6TEK4	Rattus norvegicus	Predicted (SEA)	9.6533
Click to view 3D structure	Cannabinoid receptor 1	P21554	Humans	Predicted (SEA)	510.535
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	308.828
Click to view 3D structure	G-protein coupled receptor 84	Q9NQS5	Humans	Predicted (SEA)	17.1268
Click to view 3D structure	1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1	P08487	Bos taurus	Predicted (SEA)	17.2047
Click to view 3D structure	Diacylglycerol lipase-alpha	Q9Y4D2	Humans	Predicted (SEA)	74.1903
Click to view 3D structure	Interleukin-6 receptor subunit beta	P40189	Humans	Predicted (SEA)	1.79053
Click to view 3D structure	Cannabinoid receptor 2	P34972	Humans	Predicted (SEA)	467.017