9-Hydroxy-10,12,15-octadecatrienoic acid
PubChem CID: 6439873
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| Compound Synonyms | 9(S)-HOTrE, 89886-42-0, 9S-HOTrE, 9(S)-HOT, 9-Hydroxy-10,12,15-octadecatrienoic acid, 9S-hydroxy-10E,12Z,15Z-octadecatrienoic acid, (9S,10E,12Z,15Z)-9-hydroxyoctadeca-10,12,15-trienoic acid, 9(S)-HYDROXY-10(E),12(Z),15(Z)-OCTADECATRIENOIC ACID, (9S)-(10E,12Z,15Z)-9-Hydroxyoctadecatri-10,12,15-enoic acid, 10,12,15-Octadecatrienoic acid, 9-hydroxy-, (9S,10E,12Z,15Z)-, 9-OH-10,12,15-Odta, (S,10E,12Z,15Z)-9-hydroxyoctadeca-10,12,15-trienoic acid, SCHEMBL8263230, CHEBI:80447, RIGGEAZDTKMXSI-MEBVTJQTSA-N, DTXSID601345732, LMFA02000024, AKOS040756087, PD020943, HY-113510, G91559, SR-01000946951, (9S,10E,12Z,15Z)-9-hydroxyoctadecatrienoic acid, SR-01000946951-1, Q27149496, (10E,12Z,15Z)-9-OH-10,12,15-ODTA, 10-12-15-Octadecatrienoic acid, 9-hydroxy-, (S-(E,Z,Z))-, 10,12,15-Octadecatrienoicacid,9-hydroxy-,(9S,10E,12Z,15Z)- |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 329.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (9S,10E,12Z,15Z)-9-hydroxyoctadeca-10,12,15-trienoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 4.7 |
| Molecular Formula | C18H30O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RIGGEAZDTKMXSI-MEBVTJQTSA-N |
| Fcsp3 | 0.6111111111111112 |
| Logs | -3.435 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.915 |
| Compound Name | 9-Hydroxy-10,12,15-octadecatrienoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 294.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 294.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 294.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -3.7432969999999988 |
| Inchi | InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+/t17-/m1/s1 |
| Smiles | CC/C=C\C/C=C\C=C\[C@H](CCCCCCCC(=O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arabidopsis Thaliana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ehretia Dicksonii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Nicotiana Tabacum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Source_db:cmaup_ingredients