CID 5462988
PubChem CID: 5462988
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| Compound Synonyms | methyl (9E,12Z)-octadeca-9,12-dienoate, DTXSID301282658, Cis-9, trans-12 methyl linoleate, MSK1890-100M, Methyl trans-9,cis-12-octadecadienoate, Methyl (9E,12Z)-octadecadienoate Solution in Methanol, 100ug/mL |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Description | Mixture with <ht>CNB89-S</ht> (*FEMA 3411*) is used as a flavouring ingredient. Methyl linoleate is found in many foods, some of which are white mustard, cloves, soft-necked garlic, and flaxseed. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 279.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl (9E,12Z)-octadeca-9,12-dienoate |
| Prediction Hob | 1.0 |
| Class | Lineolic acids and derivatives |
| Xlogp | 6.9 |
| Superclass | Lipids and lipid-like molecules |
| Molecular Formula | C19H34O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WTTJVINHCBCLGX-QEFCTBRHSA-N |
| Fcsp3 | 0.7368421052631579 |
| Logs | -4.343 |
| Rotatable Bond Count | 15.0 |
| Logd | 4.6 |
| Synonyms | (Z,Z)-9,12-octadecadienoic acid methyl ester, 9,12-Octadecadienoic acid (9Z,12Z)-, methyl ester, 9,12-Octadecadienoic acid (Z,Z)-, methyl ester, 9,12-Octadecadienoic acid, methyl ester, 9,12-Octadecadienoic acid, methyl ester, (Z,Z), 9,12-Octadecadienoic acid, methyl ester, (Z,Z)-, cis-9,cis-12-Octadecadienoic acid, methyl ester, Cis-linoleic acid methyl ester, Linoleic acid methyl ester, Linoleic acid, methyl ester, Linoleic acid, methyl ester (8CI), Linoleic acid,methyl ester, Methyl (9Z,12Z)-9,12-octadecadienoate, methyl (9Z,12Z)-octadeca-9,12-dienoate, Methyl (Z,Z)-9,12-octadecadienoate, methyl (Z,Z)-9,12-octadienoate, Methyl 9-cis,12-cis-octadecadienoate, Methyl cis,cis-9, 12-octadecadienoate, Methyl cis,cis-9,12-octadecadienoate, Methyl ester(Z,Z)-9,12-octadecadienoic acid, Methyl lineoleate, Methyl linolate, Methyl linoleate, Methyl linoleate, native, methyl octadeca-9,12-dienoate, Methyl octadecadienoate, Natural methyl linoleate |
| Substituent Name | Octadecanoid, Fatty acid methyl ester, Fatty acid ester, Fatty acyl, Methyl ester, Carboxylic acid ester, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic acyclic compound |
| Compound Name | CID 5462988 |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 294.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 294.256 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 294.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.9723698 |
| Inchi | InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11H,3-6,9,12-18H2,1-2H3/b8-7-,11-10+ |
| Smiles | CCCCC/C=C\C/C=C/CCCCCCCC(=O)OC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Akebia Quinata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Akebia Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Arnebia Euchroma (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Arnebia Guttata (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Citrus Maxima (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Euphorbia Hirta (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Houttuynia Cordata (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Leonurus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Linum Usitatissimum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 14. Outgoing r'ship
FOUND_INto/from Lithospermum Erythrorhizon (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Murraya Exotica (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Saussurea Costus (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:fooddb_chem_all