(-)-Vernolic acid
PubChem CID: 5281128
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| Compound Synonyms | (-)-vernolic acid, (-)-leukotoxin B, 32381-42-3, Vernolic acid, cis-(-)-, Vernolic acid (-)-form [MI], (-)-Vernolsaeure, UNII-FF156V3318, (12R,13S)-(-)-12,13-Epoxyoleic acid, FF156V3318, 9-Undecenoic acid, 11-((2R,3S)-3-pentyl-2-oxiranyl)-, (9Z)-, (-)-12(R),13(S)-vernolic acid, cis-12S,13R,-ep, 9c-18:1, (9Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoic acid, cis-12,13-Epoxy-cis-9-octadecenoic acid, (12R,13S)-(9Z)-12,13-Epoxyoctadecenoic acid, (9Z)-(12R,13S)-12,13-Epoxyoctadecenoic acid, (9Z)-11-[(2R,3S)-3-Pentyl-2-oxiranyl]-9-undecenoic acid, (Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoic acid, cis-(-)-vernolic acid, (Z)-11-((2R,3S)-3-Pentyloxiran-2-yl)undec-9-enoic acid, SCHEMBL2507620, CHEBI:38300, DTXSID001205124, HY-W749979, 12R,13S-epoxy-9(Z)-octadecenoic acid, C08368, Q7922031 |
|---|---|
| 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-[(2R,3S)-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-BEBBCNLGSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 14.0 |
| Synonyms | cis-12,13-epoxy-cis-9-octadecenoic 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+/m0/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 |
- 1. Outgoing r'ship
FOUND_INto/from Hibiscus Sabdariffa (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788185042114