12(13)-EpOME
PubChem CID: 5356421
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| Compound Synonyms | 12(13)-EpOME, (+/-)-12(13)-epoxy-9Z-octadecenoic acid, CHEBI:38299, (Z)-11-(3-pentyloxiran-2-yl)undec-9-enoic acid, 12,13-epoxy-9(Z)-octadecenoic acid, LEUKOTOXIN B (12,13-EODE), (9Z)-12,13-epoxyoctadecenoic acid, isoleukotoxin, (9Z)-11-(3-pentyloxiran-2-yl)undec-9-enoic acid, 12,13-cis-epoxyoctadecenoic acid, cis-12,13-ep, 9c-18:1, cis-12,13-epoxy-9-octadecenoic acid, (9Z)-11-(3-pentyloxiran-2-yl)undec-9-enoate, NSC56858, 12,13-epoxyoleic acid, BSPBio_001362, 12,13-EpOME, BML2-D12, SCHEMBL2229311, CHEMBL2447889, BCBcMAP01_000030, CCPPLLJZDQAOHD-FLIBITNWSA-N, DTXSID301017265, HMS1361E04, HMS1791E04, HMS1989E04, HMS3402E04, 12(13)-EpOME-[d4], LMFA02000038, NSC-56858, 12(13)-Epoxy-9Z-octadecenoic acid, IDI1_033832, NCGC00161324-01, NCGC00161324-02, NCGC00161324-03, NS00116332, Q28487679, 9-Undecenoic acid, 11-(3-pentyl-2-oxiranyl)-, (9Z)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC1 |
| Np Classifier Class | Epoxy fatty acids |
| Deep Smiles | CCCCCCOC3C/C=CCCCCCCCC=O)O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | C1CO1 |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 299.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P08684, P11712, P33261, P05181, Q9HB55, Q16678, P33260, P24903, Q8N118, P20813, P20815, Q16696, P24462, P13584, Q86W10, P05177, P11511, P10632, Q96SQ9, P51589, P20853, P11509, A0N0X8, Q6NWU0, P27695 |
| Iupac Name | (Z)-11-(3-pentyloxiran-2-yl)undec-9-enoic acid |
| Class | Fatty Acyls |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.6 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acids and conjugates |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H32O3 |
| Scaffold Graph Node Bond Level | C1CO1 |
| Inchi Key | CCPPLLJZDQAOHD-FLIBITNWSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 14.0 |
| State | Solid |
| Synonyms | (9Z)-11-(3-Pentyloxiran-2-yl)undec-9-enoic acids, (9Z)-12,13-Epoxyoctadecenoic acid, 12(13)-EpOME, 12,13-cis-Epoxyoctadecenoic acid, 12,13-Epoxy-9(Z)-octadecenoic acid, 12,13-Epoxy-cis-9-octadecenoic acid, 12,13-Monoepoxy-cis-9-octadecenoic acid, Acide vernolique, cis-12,13-Ep, 9C-18:1, cis-12,13-Epoxy-9-octadecenoic acid, Vernolic acids, Vernolsaeure, Vernolsaeuren, (9Z)-12,13-Epoxyoctadecenoate, 12,13-cis-Epoxyoctadecenoate, 12,13-Epoxy-9(Z)-octadecenoate, 12,13-Epoxy-cis-9-octadecenoate, 12,13-Monoepoxy-cis-9-octadecenoate, cis-12,13-Epoxy-9-octadecenoate, (+/-)-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, 12,13-Epoxyoctadec-9(Z)-enoate, 12,13-Epoxyoctadec-9(Z)-enoic acid, Vernolic acid, cis-12-Epoxyoctadeca-cis-9-enoate, cis-12-Epoxyoctadeca-cis-9-enoic acid, Vernoleate, 12,13-EOA, 12,13-Epoxy-9-octadecenoic acid, Vernolate, 12,13-epoxyoleic acid |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=CC, CC(=O)O, CC1OC1C |
| Compound Name | 12(13)-EpOME |
| Kingdom | Organic compounds |
| Exact Mass | 296.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 296.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 296.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| 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)/b11-8- |
| Smiles | CCCCCC1C(O1)C/C=C\CCCCCCCC(=O)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Long-chain fatty acids |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Abelmoschus Esculentus (Plant) Rel Props:Reference:ISBN:9788172363178 - 2. Outgoing r'ship
FOUND_INto/from Abelmoschus Moschatus (Plant) Rel Props:Reference:ISBN:9788185042114 - 3. Outgoing r'ship
FOUND_INto/from Hibiscus Hispidissimus (Plant) Rel Props:Reference:ISBN:9788185042114 - 4. Outgoing r'ship
FOUND_INto/from Hibiscus Surattensis (Plant) Rel Props:Reference:ISBN:9788185042114