Vaccenic acid, cis-
PubChem CID: 5282761
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| Compound Synonyms | cis-vaccenic acid, 506-17-2, cis-11-Octadecenoic acid, (Z)-octadec-11-enoic acid, Asclepic acid, 11Z-Octadecenoic acid, 11-Octadecenoic acid, (Z)-, (Z)-11-Octadecenoic acid, VACCENIC ACID, cis-octadec-11-enoic acid, Vaccenic acid, cis-, UNII-400K7322UW, CHEBI:50464, MFCD00063187, 11(Z)-Octadecenoic acid, 400K7322UW, (11Z)-octadec-11-enoic acid, DTXSID70881242, 11-OCTADECENOIC ACID, CIS-, 18:1Z(N-7), C18:1n-7, VCA, trans-11-Octadecensaeure, (Z)-11-Octadecenoic Acid (Solution in Ethanol), cis-11-Vaccenic acid, 11-cis-Octadecenoic acid, cis-D11-Octadecenoic acid, (Z)-octadec-11-enoicacid, SCHEMBL97463, cis-Vaccenic acid (Standard), CHEMBL1236642, 11-Octadecenoic acid, (11Z)-, DTXCID401022514, AAA50617, CIS-delta11-OCTADECENOIC ACID, HY-113427AR, LMFA01030076, AKOS022172997, DB04801, HY-113427A, CIS-.DELTA.11-OCTADECENOIC ACID, DA-62348, TS-08993, CS-0136110, NS00071142, C21944, Q27095533, CIS-VACCENIC ACID (C18:1) (CONSTITUENT OF KRILL OIL), 4IF |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Unsaturated fatty acids |
| Deep Smiles | CCCCCC/C=CCCCCCCCCCC=O)O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Fatty acyls |
| Description | Occurs in small proportions in ruminant fats (e.g., butter) via biohydrogenation of dietary polyene acids. Vaccenic acid is found in many foods, some of which are almond, romaine lettuce, butter, and pak choy. |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 234.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O14746, P02769 |
| Iupac Name | (Z)-octadec-11-enoic acid |
| Prediction Hob | 0.0 |
| Class | Fatty Acyls |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Target Id | NPT144 |
| Xlogp | 6.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acids and conjugates |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H34O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UWHZIFQPPBDJPM-FPLPWBNLSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.8333333333333334 |
| Logs | -3.308 |
| Rotatable Bond Count | 15.0 |
| State | Solid |
| Logd | 3.447 |
| Synonyms | (11E)-Octadecenoate, (11E)-Octadecenoic acid, (11Z)-Octadecenoate, (11Z)-Octadecenoic acid, (E)-11-Octadecenoic acid, (E)-Octadec-11-enoate, (E)-Octadec-11-enoic acid, (Z)-11-Octadecenoate, (Z)-Octadec-11-enoate, 11-Octadecenoate, 11-Octadecenoic acid, 11-Octadecenoic acid, (E)-, 11E-Octadecenoate, 11E-Octadecenoic acid, 11t-Octadececonoic acid, 11Z-Octadecenoate, 18:1 trans-11, Asclepate, C18:1n-7, cis-11-Octadecenoate, cis-Octadec-11-enoate, cis-Octadec-11-enoic acid, trans-11-Octadecenoate, trans-11-Octadecenoic acid, trans-11-Octadecensaeure, trans-18:1n-7, Vaccenate, Vaccenic acid, (Z)-11-Octadecenoic acid, (Z)-Octadec-11-enoic acid, Asclepic acid, VACCENIC ACID, VACCENate, cis-11-Octadecenoic acid, 11Z-Octadecenoic acid, cis-Vaccenate, cis-11-octadecenoic acid |
| Substituent Name | Long-chain fatty acid, Unsaturated fatty acid, Straight chain fatty acid, Monocarboxylic acid or derivatives, Carboxylic acid, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic acyclic compound |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=CC, CC(=O)O |
| Compound Name | Vaccenic acid, cis- |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 282.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 282.256 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 282.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -5.4145015999999995 |
| Inchi | InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7- |
| Smiles | CCCCCC/C=C\CCCCCCCCCC(=O)O |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Long-chain fatty acids |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Asclepias Curassavica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Brassica Juncea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Hippophae Rhamnoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Juglans Regia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Lepidonia Jonesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Monodora Angolensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Pinus Koraiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Portulaca Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Sesamum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Sinapis Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all