Vernolic acid
PubChem CID: 6449780
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| Compound Synonyms | Vernolic acid, 503-07-1, (+)-vernolic acid, Vernoleate, Leukotoxin B, 17966-13-1, Vernolic acid (+)-form, isoleukotoxin, cis-12-Epoxyoctadeca-cis-9-enoate, UNII-FR42854EPW, 12S,13R-EpOME, cis-12,13-Epoxyoleic acid, cis-12-Epoxyoctadeca-cis-9-enoic acid, FR42854EPW, Vernolic acid, cis-(+/-)-, (9Z)-(12S,13R)-12,13-Epoxyoctadecenoic acid, (+/-)12(13)-EpOME, 4S5JF40ZOQ, (Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoic acid, 12S,13R-epoxy-9Z-octadecenoic acid, cis-12,13-epoxy-9(z)-octadecenoic acid, 9-Undecenoic acid, 11-((2R,3S)-3-pentyl-2-oxiranyl)-, (9Z)-rel-, 9-Undecenoic acid, 11-(3-pentyloxiranyl)-, (2S-(2alpha(Z),3alpha))-, UNII-4S5JF40ZOQ, Vernolic acid, cis-(+)-, (Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoic acid, iso-Leukotoxin, (+)-Vernolsaeure, (+)-leukotoxin B, VERNOLEIC ACID, cis-(+)-vernolic acid, (+/-)-Vernolic Acid, 11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoic acid, SCHEMBL55116, (+/-)-cis-12,13-Epoxy-9(Z)-octadecenoic acid, CHEBI:27706, DTXSID40895851, CCPPLLJZDQAOHD-GJGKEFFFSA-N, HY-W782236A, 9-Undecenoic acid, 11-(3-pentyloxiranyl)-, (2alpha(Z),3alpha)-, LMFA02000282, (+)-12(S),13(R)-vernolic acid, HY-W782236, VERNOLIC ACID (+)-FORM [MI], 12(S),13(R)-Epoxy-9(Z)-octadecenoic acid, (+)-Vernolic Acid, 12S,13R-Epoxy-oleic Acid, , SR-01000946972, (+)-12,13-EPOXY-9-CIS-OCTADECENOIC ACID, SR-01000946972-1, Q28530676, CIS-(+)-12,13-EPOXYOCTADEC-CIS-9-ENOIC ACID, OCTADEC-CIS-(+)-12,13-EPOXY-CIS-9-ENOIC ACID, OLEIC ACID, 12,13-EPOXY-, (12S,13R)-(+)-, (9Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoic acid, 9-UNDECENOIC ACID, 11-((2S,3R)-3-PENTYL-2-OXIRANYL)-, (9Z)-, 9-UNDECENOIC ACID, 11-(3-PENTYLOXIRANYL)-, (2.ALPHA.(Z),3.ALPHA.)-, cis-12,13-Epoxy-9(Z)-octadecenoic acidcis-12,13-Epoxyoctadeca-cis-9-enoic acid, rel-(9Z)-11-[(2R,3S)-3-Pentyl-2-oxiranyl]-9-undecenoic acid, (+/-)Vernolic acid, |
|---|---|
| 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 | CCCCC[C@H]O[C@H]3C/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 | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoic acid |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H32O3 |
| Scaffold Graph Node Bond Level | C1CO1 |
| Inchi Key | CCPPLLJZDQAOHD-GJGKEFFFSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 14.0 |
| Synonyms | vernolic (cis-12,13-epoxyoctadec-cis-9-enoic acid, vernolic acid, vernolic-acid |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=CC, CC(=O)O, C[C@@H]1O[C@@H]1C |
| Compound Name | Vernolic acid |
| 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 |
| 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-/t16-,17+/m1/s1 |
| Smiles | CCCCC[C@@H]1[C@@H](O1)C/C=C\CCCCCCCC(=O)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty Acids and Conjugates |
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