Octadeca-6,9,12-trienoic acid
PubChem CID: 3453
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| Compound Synonyms | octadeca-6,9,12-trienoic acid, 6,9,12-Octadecatrienoic acid, (6Z,9Z,12Z)-, g-Linolenic acid, CBiol_001954, KBioGR_000058, KBioSS_000058, KBio2_000058, KBio2_002626, KBio2_005194, KBio3_000115, KBio3_000116, DTXSID90859423, VZCCETWTMQHEPK-UHFFFAOYSA-N, Bio1_000240, Bio1_000729, Bio1_001218, Bio2_000058, Bio2_000538, AKOS028108972, SY038317, cis-6,cis-9,cis-12,Octadecadienoic acid, F15072, CH3(CH2)4CH=CHCH2CH=CHCH2CH=CH(CH2)4COOH, CH3(CH2)4-CH=CHCH2CH=CHCH2CH=CH(CH2)4COOH, Q27164074 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 301.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | octadeca-6,9,12-trienoic acid |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Xlogp | 5.9 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Lineolic acids and derivatives |
| Molecular Formula | C18H30O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VZCCETWTMQHEPK-UHFFFAOYSA-N |
| Fcsp3 | 0.6111111111111112 |
| Logs | -4.975 |
| Rotatable Bond Count | 13.0 |
| Logd | 3.782 |
| Synonyms | g-Linolenate, g-Linolenic acid, gamma-Linolenate, Γ-linolenate, Γ-linolenic acid |
| Compound Name | Octadeca-6,9,12-trienoic acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 278.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 278.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 278.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Esol | -4.8537032 |
| Inchi | InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20) |
| Smiles | CCCCCC=CCC=CCC=CCCCCC(=O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Lineolic acids and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Cannabis Sativa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Isatis Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Persicaria Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Raphanus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients