(9S,10S)-9,10-dihydroxystearic acid
PubChem CID: 12235230
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| Compound Synonyms | (9S,10S)-9,10-dihydroxystearic acid, (9S,10S)-9,10-dihydroxyoctadecanoic acid, (S,S)-9,10-dihydroxystearic acid, 9S,10S-dihydroxyoctadecanoic acid, CHEBI:49254, (9S,10S)-dihydroxystearic acid, (9S,10S)-dihydroxdyoctadecanoic acid, (S,S)-9,10-dihydroxyoctadecanoic acid, NIOSH/RG1250000, LMFA02000238, RG12500000, Q27121568 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Other Octadecanoids |
| Deep Smiles | CCCCCCCC[C@@H][C@H]CCCCCCCC=O)O)))))))))O))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 255.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P34913 |
| Iupac Name | (9S,10S)-9,10-dihydroxyoctadecanoic acid |
| Class | Fatty Acyls |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.1 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acids and conjugates |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H36O4 |
| Inchi Key | VACHUYIREGFMSP-IRXDYDNUSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 16.0 |
| State | Solid |
| Synonyms | (9S,10S)-9,10-Dihydroxystearic acid, (9S,10S)-Dihydroxdyoctadecanoic acid, (9S,10S)-Dihydroxystearic acid, (S,S)-9,10-Dihydroxystearic acid, (9S,10S)-9,10-Dihydroxystearate, (9S,10S)-Dihydroxdyoctadecanoate, (9S,10S)-Dihydroxystearate, (S,S)-9,10-Dihydroxystearate, (9S,10S)-9,10-Dihydroxyoctadecanoic acid, (9S,10S)-9,10-Dihydroxyoctadecanoate, 9,10-dihydroxy-stearic acid, 9,10-dihydroxystearic acid, 9,10-dihydroxystearic-acid |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O, CO |
| Compound Name | (9S,10S)-9,10-dihydroxystearic acid |
| Kingdom | Organic compounds |
| Exact Mass | 316.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.261 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 316.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)/t16-,17-/m0/s1 |
| Smiles | CCCCCCCC[C@@H]([C@H](CCCCCCCC(=O)O)O)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Long-chain fatty acids |
| Np Classifier Superclass | Octadecanoids |
- 1. Outgoing r'ship
FOUND_INto/from Arachis Hypogaea (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Helianthus Tuberosus (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/1567426 - 3. Outgoing r'ship
FOUND_INto/from Lycopodium Clavatum (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 4. Outgoing r'ship
FOUND_INto/from Shorea Robusta (Plant) Rel Props:Reference:ISBN:9788172363093 - 5. Outgoing r'ship
FOUND_INto/from Vicia Sativa (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/1567426