Coniferonic acid
PubChem CID: 13751481
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| Compound Synonyms | coniferonic acid, 5Z,9Z,12Z,15Z-octadecatetraenoic acid, (5Z,9Z,12Z,15Z)-octadecatetraenoic acid, CHEBI:86135, C18:4n-3,6,9,13, 18:4(5Z,9Z,12Z,15Z), (5,9,12,15)-coniferonic acid, 5,9,12,15-octadecatetraenoic acid, (5Z,9Z,12Z,15Z)-octadeca-5,9,12,15-tetraenoic acid, all-cis-octadeca-5,9,12,15-tetraenoic acid, delta5-alpha-linolenic acid, LMFA01030355, Q27158924 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 335.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (5Z,9Z,12Z,15Z)-octadeca-5,9,12,15-tetraenoic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Is Pains | False |
| Molecular Formula | C18H28O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DNOBNGNBPVOMLW-XRPCLMINSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 12.0 |
| Compound Name | Coniferonic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 276.209 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 276.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 276.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 4.0 |
| Esol | -3.886604 |
| Inchi | InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10,13-14H,2,5,8,11-12,15-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-,14-13- |
| Smiles | CC/C=C\C/C=C\C/C=C\CC/C=C\CCCC(=O)O |
| Defined Bond Stereocenter Count | 4.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chlamydomonas Reinhardtii (Plant) Rel Props:Source_db:cmaup_ingredients