Kaurenoic acid thujanol ester
PubChem CID: 157009933
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| Compound Synonyms | Kaurenoic acid thujanol ester |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | CMRBNBQSOJNLFB-AHPUQKNMSA-N |
| Rotatable Bond Count | 4.0 |
| Synonyms | (-)-ent-Kaur-16-en-19-oic-acid thujanol ester, 16-Kauren-19-oic acid thujanol ester, Cunabic acid thujanol ester, ent-Kaurenoic acid thujanol ester, Kaurenoic acid thujanol ester |
| Heavy Atom Count | 32.0 |
| Compound Name | Kaurenoic acid thujanol ester |
| Description | Kaurenoic acid thujanol ester is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Kaurenoic acid thujanol ester can be found in sunflower, which makes kaurenoic acid thujanol ester a potential biomarker for the consumption of this food product. |
| Exact Mass | 438.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.35 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 838.0 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 438.7 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (4-methyl-1-propan-2-ylcyclohex-3-en-1-yl) (1S,4S,5R,9S,10R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C30H46O2/c1-20(2)30(16-10-21(3)11-17-30)32-26(31)28(6)14-7-13-27(5)24(28)12-15-29-18-22(4)23(19-29)8-9-25(27)29/h10,20,23-25H,4,7-9,11-19H2,1-3,5-6H3/t23-,24+,25+,27-,28-,29-,30?/m1/s1 |
| Smiles | CC1=CCC(CC1)(C(C)C)OC(=O)[C@@]2(CCC[C@@]3([C@@H]2CC[C@]45[C@H]3CC[C@H](C4)C(=C)C5)C)C |
| Xlogp | 8.4 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C30H46O2 |
- 1. Outgoing r'ship
FOUND_INto/from Helianthus Annuus (Plant) Rel Props:Source_db:fooddb_chem_all