trans-13-Octadecenoic acid
PubChem CID: 6161490
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| Compound Synonyms | trans-13-Octadecenoic acid, 13-Octadecenoic acid, 693-71-0, (E)-octadec-13-enoic acid, 13E-octadecenoic acid, TRANS-13-OCTADECENOICACID, DTXSID60880901, 13126-39-1, (Z)-octadec-13-enoic acid, 18:1(13E), (13Z)-octadec-13-enoic acid, C18:1n-5, (E)-13-Octadecenoic acid, 7378-89-4, (13E)-octadecenoic acid, 13-Octadecenoic acid, (Z)-, SCHEMBL2320463, (13E)-octadec-13-enoic acid, CHEBI:143770, DTXCID401022245, LMFA01030880, AS-85546, NS00076555, 631-337-7, 636-216-2 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Description | Constituent of various lipid fractions from fish and some cooked foods. (Z)-13-Octadecenoic acid is found in fishes. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 234.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-octadec-13-enoic acid |
| Prediction Hob | 0.0 |
| Class | Fatty Acyls |
| Xlogp | 7.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acids and conjugates |
| Molecular Formula | C18H34O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BDLLSHRIFPDGQB-AATRIKPKSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -4.634 |
| Rotatable Bond Count | 15.0 |
| Logd | 3.773 |
| Synonyms | 13-octadecenoic Acid, 13-Octadecenoic acid, (Z)- |
| 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 |
| Compound Name | trans-13-Octadecenoic 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 |
| 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/h5-6H,2-4,7-17H2,1H3,(H,19,20)/b6-5+ |
| Smiles | CCCC/C=C/CCCCCCCCCCCC(=O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Bupleurum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Bupleurum Falcatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Bupleurum Scorzonerifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Prunus Mume (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all