2-Hydroxy-6-(8Z,11Z)-8,11,14-pentadecatrien-1-ylbenzoic acid
PubChem CID: 9875131
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| Compound Synonyms | Anacardic acid triene, 103904-73-0, CHEMBL455368, 2-hydroxy-6-[(8Z,11Z)-pentadeca-8,11,14-trienyl]benzoic acid, 2-Hydroxy-6-[(8Z,11Z)-pentadeca-8,11,14-trien-1-yl]benzoic acid, 2-hydroxy-6-(8Z,11Z)-8,11,14-pentadecatrien-1-yl-benzoicacid, 2-Hydroxy-6-(8Z,11Z)-8,11,14-pentadecatrien-1-ylbenzoic acid, F5X3PZ4LDA, 8,11,14-Anacardic acid, 2-hydroxy-6-((8Z,11Z)-pentadeca-8,11,14-trienyl)benzoic acid, 2-Hydroxy-6-((8Z,11Z)-pentadeca-8,11,14-trien-1-yl)benzoic acid, NSC-638512, Salicylic acid, 6-(8,11,14-pentadecatrienyl)-, 6-[8(Z),11(Z),14-pentadecatrienyl]salicylic acid, 6-{8(Z),11(Z),14-pentadecatrienyl}salicylic acid, Benzoic acid, 2-hydroxy-6-(8,11,14-pentadecatrienyl)-, MEGxp0_000812, SCHEMBL4142096, ACon1_001118, DTXSID70872877, CHEBI:183726, 2-Pentadecyl-6-hydroxybenzoic acid, BDBM50292429, LMPK15040001, AKOS040736422, NCGC00169660-01, NCGC00169660-02, HY-126738, Q527648, (15:3)-Anacardic acid, >=85% (LC/MS-ELSD), BRD-K93380348-001-01-8, 2-Hydroxy-6-(8,11,14-pentadecatrien-1-yl)benzoic acid, 6[8''(Z ),11''(Z ),14''-pentadecatrienyl]salicylicacid, Benzoic acid, 2-hydroxy-6-(8,11,14-pentadecatrien-1-yl)-, Benzoic acid, 2-hydroxy-6-(8Z,11Z)-8,11,14-pentadecatrien-1-yl- |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 425.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-hydroxy-6-[(8Z,11Z)-pentadeca-8,11,14-trienyl]benzoic acid |
| Prediction Hob | 0.0 |
| Target Id | NPT1079, NPT4248, NPT1080, NPT2653 |
| Xlogp | 7.6 |
| Molecular Formula | C22H30O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QUVGEKPNSCFQIR-UTOQUPLUSA-N |
| Fcsp3 | 0.4090909090909091 |
| Logs | -2.856 |
| Rotatable Bond Count | 13.0 |
| Logd | 4.101 |
| Compound Name | 2-Hydroxy-6-(8Z,11Z)-8,11,14-pentadecatrien-1-ylbenzoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 342.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 342.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.0709697999999985 |
| Inchi | InChI=1S/C22H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h2,4-5,7-8,15,17-18,23H,1,3,6,9-14,16H2,(H,24,25)/b5-4-,8-7- |
| Smiles | C=CC/C=C\C/C=C\CCCCCCCC1=C(C(=CC=C1)O)C(=O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anacardium Occidentale (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aronia Arbutifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Clibadium Mexiae (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Justicia Hayatai (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Pteris Dactylina (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Pyrostegia Venusta (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Viscaria Viscosa (Plant) Rel Props:Source_db:cmaup_ingredients