9,10-Epoxy-12-octadecenoic acid
PubChem CID: 5283018
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| Compound Synonyms | 9,10-Epoxy-12-octadecenoic acid, 65167-83-1, 9,10-Epoxy-12-octadecenoate, 8-[3-[(E)-oct-2-enyl]oxiran-2-yl]octanoic acid, CHEMBL28484, 9,10-EpOME(12), (+)-CORONARIC ACID, 3-(2-Octenyl)oxiraneoctanoic acid, cis-9,10-Epoxy-12(Z)-octadecenoic acid, SCHEMBL2228907, 9,10-EODE, CHEBI:190311, BDBM50280210, LMFA02000280, Oxiraneoctanoic acid, 3-(2-octenyl)-, 8-[((E)-3-Oct-2-enyl)-oxiranyl]-octanoic acid, (E)-8-(3-(Oct-2-en-1-yl)oxiran-2-yl)octanoic acid |
|---|---|
| Topological Polar Surface Area | 49.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Description | Found in Chrysanthemum coronarium (chop-suey greens) and some other seed oil. Isolated from rice plant, Fukuyuki. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 299.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Enzyme Uniprot Id | A0N0X8, Q6NWU0 |
| Iupac Name | 8-[3-[(E)-oct-2-enyl]oxiran-2-yl]octanoic acid |
| Prediction Hob | 0.0 |
| Class | Fatty Acyls |
| Xlogp | 5.6 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acids and conjugates |
| Molecular Formula | C18H32O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FBUKMFOXMZRGRB-JXMROGBWSA-N |
| Fcsp3 | 0.8333333333333334 |
| Rotatable Bond Count | 14.0 |
| State | Solid |
| Synonyms | (+/-)-9(10)-epoxy-12Z-octadecenoate, (+/-)-9(10)-epoxy-12Z-octadecenoic acid, (9R,10S)-(12Z)-9,10-Epoxyoctadecenoic acid, 9,10-EOA, 9,10-Epoxy-12Z-octadecenoate, 9,10-Epoxy-12Z-octadecenoic acid, 9,10-Epoxyoctadec-12(Z)-enoate, 9,10-Epoxyoctadec-12(Z)-enoic acid, 9,10-Epoxyoctadecenoate, 9,10-Epoxyoctadecenoic acid, 9(10)-EpOME, 9(10)-Epoxyoctadec-12Z-enoate, 9(10)-Epoxyoctadec-12Z-enoic acid, Coronarate, Coronaric acid |
| Substituent Name | Medium-chain fatty acid, Heterocyclic fatty acid, Epoxy fatty acid, Oxacycle, Organoheterocyclic compound, Monocarboxylic acid or derivatives, Ether, Oxirane, Dialkyl ether, Carboxylic acid, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic heteromonocyclic compound |
| Compound Name | 9,10-Epoxy-12-octadecenoic acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 296.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 296.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 296.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.263096199999999 |
| Inchi | InChI=1S/C18H32O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)/b10-7+ |
| Smiles | CCCCC/C=C/CC1C(O1)CCCCCCCC(=O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chrysanthemum Coronarium (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all