1,10-Dihydroxy-9-(hydroxymethyl)-1,2,6A,6B,9,12A-hexamethyl-2,3,4,5,6,7,8,8A,10,11,12,12B,13,14B-tetradecahydropicene-4A-carboxylic acid
PubChem CID: 12315074
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| Compound Synonyms | Compound NP-019266, SCHEMBL22853928, PCA19978, AKOS040738248, NCGC00385826-01, 1,10-Dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid, 1,10-DIHYDROXY-9-(HYDROXYMETHYL)-1,2,6A,6B,9,12A-HEXAMETHYL-2,3,4,5,6,7,8,8A,10,11,12,12B,13,14B-TETRADECAHYDROPICENE-4A-CARBOXYLIC ACID |
|---|---|
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Inchi Key | YLHQFGOOMKJFLP-UHFFFAOYSA-N |
| Rotatable Bond Count | 2.0 |
| Synonyms | Barbinervic acid, Rotundic acid |
| Heavy Atom Count | 35.0 |
| Compound Name | 1,10-Dihydroxy-9-(hydroxymethyl)-1,2,6A,6B,9,12A-hexamethyl-2,3,4,5,6,7,8,8A,10,11,12,12B,13,14B-tetradecahydropicene-4A-carboxylic acid |
| Description | Rotundic acid, also known as rotundate, is a member of the class of compounds known as triterpenoids. Triterpenoids are terpene molecules containing six isoprene units. Rotundic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Rotundic acid can be found in olive, which makes rotundic acid a potential biomarker for the consumption of this food product. |
| Exact Mass | 488.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.35 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 945.0 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 488.7 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C30H48O5/c1-18-9-14-30(24(33)34)16-15-27(4)19(23(30)29(18,6)35)7-8-21-25(2)12-11-22(32)26(3,17-31)20(25)10-13-28(21,27)5/h7,18,20-23,31-32,35H,8-17H2,1-6H3,(H,33,34) |
| Smiles | CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C2C1(C)O)C)C(=O)O |
| Xlogp | 5.3 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C30H48O5 |
- 1. Outgoing r'ship
FOUND_INto/from Olea Europaea (Plant) Rel Props:Source_db:fooddb_chem_all