(10e,15z)-9,12,13-Trihydroxyoctadeca-10,15-dienoic acid
PubChem CID: 44559173
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| Compound Synonyms | (10e,15z)-9,12,13-trihydroxyoctadeca-10,15-dienoic acid, 95341-44-9, (10E,15Z)-9,12,13-Trihydroxy-10,15-octadecadienoic acid, 185147-97-1, Compound NP-000547, 9,12,13-TRIHYDROXYOCTADECA-10,15-DIENOIC ACID, CHEMBL469620, SCHEMBL23827832, CHEBI:91218, KHA14797, AKOS040735503, 51146-90-8, NS00097245, Q27163134, 9,12,13-trihydroxy-10(e),15(z)-octadecadienoic acid, (10E,15Z)-9,12,13-trihydroxyoctadeca-10,15-dienoic acid, >=90% (LC/MS-ELSD) |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Np Classifier Class | Other Octadecanoids |
| Deep Smiles | CC/C=CCCC/C=C/CCCCCCCCC=O)O)))))))))O))))O))O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Fatty acyls |
| Description | Isolated from rice infected with blast disease and confers activity against rice blast disease. Corchorifatty acid F is found in cereals and cereal products, herbs and spices, and green vegetables. |
| Classyfire Subclass | Lineolic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 351.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (10E,15Z)-9,12,13-trihydroxyoctadeca-10,15-dienoic acid |
| Prediction Hob | 0.0 |
| Class | Fatty Acyls |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.6 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Lineolic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H32O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MKYUCBXUUSZMQB-MKZMYESJSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7222222222222222 |
| Logs | -3.759 |
| Rotatable Bond Count | 14.0 |
| Logd | 1.121 |
| Synonyms | Corchorifatty acid F, 9,12,13-Trihydroxy-10(e),15(Z)-octadecadienoic acid, 9,12,13-Trihydroxy-10(e),15(Z)-octadecadienoate, (10E,15Z)-9,12,13-Trihydroxy-10,15-octadecadienoate, corchorifatty acid f |
| Esol Class | Soluble |
| Functional Groups | C/C=C/C, C/C=CC, CC(=O)O, CO |
| Compound Name | (10e,15z)-9,12,13-Trihydroxyoctadeca-10,15-dienoic acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 328.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 328.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.5777837999999993 |
| Inchi | InChI=1S/C18H32O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h3,7,13-17,19-21H,2,4-6,8-12H2,1H3,(H,22,23)/b7-3-,14-13+ |
| Smiles | CC/C=C\CC(C(/C=C/C(CCCCCCCC(=O)O)O)O)O |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Lineolic acids and derivatives |
| Np Classifier Superclass | Octadecanoids |
- 1. Outgoing r'ship
FOUND_INto/from Arabidopsis Thaliana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Chaenomeles Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Chaenomeles Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Corchorus Olitorius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Malva Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all