(9S,10E,12Z,15Z)-9-Hydroxy-10,12,15-octadecatrienoic acid
PubChem CID: 13917187
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| Compound Synonyms | (9S,10E,12Z,15Z)-9-Hydroxy-10,12,15-octadecatrienoic acid, (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoic acid, 9-Hydroxy-10,12,15-octadecatrienoic acid, 89886-42-0, 21402-68-6, 10,12,15-Octadecatrienoic acid, 9-hydroxy-, SCHEMBL10720877, CHEBI:89388, Q27161577, 9-Hydroxy-(S-(E,Z,Z))-10-12-15-Octadecatrienoic acid |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Other Octadecanoids |
| Deep Smiles | CC/C=C/C/C=C/C=C/CCCCCCCCC=O)O)))))))))O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Fatty acyls |
| Description | Constituent of Artocarpus communis (breadfruit). (9S,10E,12Z,15Z)-9-Hydroxy-10,12,15-octadecatrienoic acid is found in fruits. |
| Classyfire Subclass | Lineolic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 329.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoic acid |
| Class | Fatty Acyls |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.7 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Lineolic acids and derivatives |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H30O3 |
| Inchi Key | RIGGEAZDTKMXSI-JPAZTHTMSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 13.0 |
| Synonyms | 10-12-15-Octadecatrienoic acid, 9-hydroxy-, (S-(E,Z,Z))-, 4-acetylpiperidinium Chloride, 9-Hydroxy-(S-(e,Z,Z))-10-12-15-octadecatrienoic acid, 9-Hydroxy-10,12,15-octadecatrienoic acid, (9S,10E,12Z,15Z)-9-Hydroxy-10,12,15-octadecatrienoate, 4-Acetylpiperidinium chloride, (10E,12E,15E)-9-Hydroxyoctadeca-10,12,15-trienoate, 9-OH-10,12,15-ODTA, (10E,12Z,15Z)-9-OH-10,12,15-ODTA, (9s, 10e, 12z, 15z)-9-hydroxy-10, 12, 15-octadecatrienoic acid, (9s,10e,12,15z)-9-hydroxy-10,12,15-octadecatrienoic acid |
| Esol Class | Soluble |
| Functional Groups | C/C=C/C, C/C=C/C=C/C, CC(=O)O, CO |
| Compound Name | (9S,10E,12Z,15Z)-9-Hydroxy-10,12,15-octadecatrienoic acid |
| Kingdom | Organic compounds |
| Exact Mass | 294.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 294.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 294.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 3.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| 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+ |
| Smiles | CC/C=C/C/C=C/C=C/C(CCCCCCCC(=O)O)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 3.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Lineolic acids and derivatives |
| Np Classifier Superclass | Octadecanoids |
- 1. Outgoing r'ship
FOUND_INto/from Pistia Stratiotes (Plant) Rel Props:Reference:ISBN:9788172362140; ISBN:9788172362461