11-(3-Pentyloxiran-2-yl)undec-9-enoic acid
PubChem CID: 1416
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| Compound Synonyms | 11-(3-pentyloxiran-2-yl)undec-9-enoic acid, NCIOpen2_002285, CBiol_001810, KBioGR_000082, KBioSS_000082, SCHEMBL1568580, KBio2_000082, KBio2_002650, KBio2_005218, KBio3_000163, KBio3_000164, DTXSID60987409, Bio1_000096, Bio1_000585, Bio1_001074, Bio2_000082, Bio2_000562, 12,13-epoxy-octadeca-9-enoic acid |
|---|---|
| Topological Polar Surface Area | 49.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Description | 12,13-EpOME is the 12,13-cis epoxide of linoleic acid, generated by neutrophils during the oxidative burst. The toxicity and biosynthesis of 12,13-EpOME has not been well differentiated from 9,10-EpOME, but has been presumed to be essentially the same.P [HMDB]. Vernolic acid is found in rice. |
| 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 | 11-(3-pentyloxiran-2-yl)undec-9-enoic 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 | CCPPLLJZDQAOHD-UHFFFAOYSA-N |
| Fcsp3 | 0.8333333333333334 |
| Rotatable Bond Count | 14.0 |
| State | Solid |
| Synonyms | (+/-)-12(13)-epoxy-9Z-octadecenoate, (+/-)-12(13)-epoxy-9Z-octadecenoic acid, (9Z)-11-(3-pentyloxiran-2-yl)undec-9-enoate, (9Z)-11-(3-pentyloxiran-2-yl)undec-9-enoic acid, (9Z)-11-(3-Pentyloxiran-2-yl)undec-9-enoic acids, (9Z)-12,13-epoxyoctadecenoate, (9Z)-12,13-epoxyoctadecenoic acid, 12,13-cis-Epoxyoctadecenoate, 12,13-cis-Epoxyoctadecenoic acid, 12,13-epoxy-9(Z)-octadecenoate, 12,13-epoxy-9(Z)-octadecenoic acid, 12,13-Epoxy-cis-9-octadecenoate, 12,13-Epoxy-cis-9-octadecenoic acid, 12,13-epoxyoctadec-9(Z)-enoate, 12,13-epoxyoctadec-9(Z)-enoic acid, 12,13-Monoepoxy-cis-9-octadecenoate, 12,13-Monoepoxy-cis-9-octadecenoic acid, 12(13)-EpOME, Acide vernolique, cis-12,13-Ep, 9c-18:1, cis-12,13-Epoxy-9-octadecenoate, cis-12,13-Epoxy-9-octadecenoic acid, Vernolic acids, Vernolsaeure, Vernolsaeuren |
| Substituent Name | Long-chain fatty acid, Heterocyclic fatty acid, Epoxy fatty acid, Unsaturated 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 | 11-(3-Pentyloxiran-2-yl)undec-9-enoic 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/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20) |
| Smiles | CCCCCC1C(O1)CC=CCCCCCCCC(=O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all