Vaccenic acid
PubChem CID: 5281127
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| Compound Synonyms | trans-Vaccenic acid, 693-72-1, trans-11-Octadecenoic acid, octadec-11-enoic acid, VACCENIC ACID, (E)-Octadec-11-enoic acid, 11-Octadecenoic acid, 11-trans-Octadecenoic acid, 143-25-9, 11E-octadecenoic acid, 11-Octadecenoic acid, (11E)-, trans-octadec-11-enoic acid, 11-Octadecenoic acid, (E)-, (11E)-octadec-11-enoic acid, MFCD00002734, GQ72OGU4EV, vaccenate, 11-octadecenoate, trans-11-octadecenoate, (E)-11-octadecenoic acid, C18:1n-7, 11-aOctadecenoic acid, trans-11-Octadecensaeure, Octadec-11-enoicacid, (11Z)-Octadecenoate, UNII-GQ72OGU4EV, 11Z-octadecenoate, EINECS 211-758-9, cis-Vaccenoyl alcohol, Octadec-11-ensaeure, 11(E)-vaccenic acid, 11-Octadecenoyl alcohol, AI3-36458, (11E)-Octadecenoic acid, (11Z)-Octadecenoic acid, C18:1 trans-11, Delta(11)-Octadecensaeure, 18:1 trans-11, octadec-11(E)-enoic acid, VACCENIC ACID [MI], SCHEMBL38907, SCHEMBL38908, 11-Octadecen-1-ol, (Z)-, VACCENIC ACID [WHO-DD], CHEBI:28727, CHEBI:36023, MSK1741, DTXSID301009341, AAA69372, LMFA01030077, AKOS015892938, 1ST1741, NCGC00484954-01, AS-57528, C18:1 (n-7), HY-113427, 18:1E(N-7), CS-0059470, NS00041923, trans-Vaccenic acid, >=99% (capillary GC), 18:1 (n-7), C08367, F82236, Q419047, C18:1 (11), F1779992-4E48-4116-9E7B-004DEF567B15, TVA |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 234.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-octadec-11-enoic acid |
| Prediction Hob | 0.0 |
| Class | Fatty Acyls |
| Xlogp | 6.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acids and conjugates |
| Molecular Formula | C18H34O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UWHZIFQPPBDJPM-BQYQJAHWSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -4.628 |
| Rotatable Bond Count | 15.0 |
| State | Liquid |
| Logd | 3.794 |
| Synonyms | (11E)-Octadecenoic acid, (e)-11-Octadecenoic acid, 11(e)-Vaccenic acid, 18:1 trans-11, C18:1 trans-11, Octadec-11(e)-enoic acid, trans-11-Octadecenoic acid, trans-11-Octadecensaeure, trans-Octadec-11-enoic acid, TVA, (11E)-Octadecenoate, (e)-11-Octadecenoate, 11(e)-Vaccenate, Octadec-11(e)-enoate, trans-11-Octadecenoate, trans-Octadec-11-enoate, Vaccenate, (e)-Octadec-11-enoate, 11-Octadecenoic acid, (e)-isomer, 11-Octadecenoic acid, trans-Vaccenic acid, FA(18:1(11Z)), FA(18:1n7), Vaccenic acid |
| Compound Name | Vaccenic acid |
| 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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Esol | -6.082351999999999 |
| 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 |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Long-chain fatty acids |
- 1. Outgoing r'ship
FOUND_INto/from Hippophae Rhamnoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Oplopanax Elatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Portulaca Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Salvia Hispanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all