CID 14055735
PubChem CID: 14055735
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| Compound Synonyms | 89786-84-5, 1,10,11-trihydroxy-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, 3beta-Myrianthic acid, MEGxp0_000692, SCHEMBL17584882, (1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10S,11R,12aR,14bS)-1,10,11-trihydroxy-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, VCA86878, FM165769, PD197606 |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Inchi Key | YCOKATFNRPZIIU-UHFFFAOYSA-N |
| Rotatable Bond Count | 2.0 |
| Synonyms | 19alpha-Hydroxyasiatic acid, 23-Hydroxytormentic acid |
| Heavy Atom Count | 36.0 |
| Compound Name | CID 14055735 |
| Description | Constituent of Quercus ilex (holly oak). 3beta-Myrianthic acid is found in olive, coffee and coffee products, and fats and oils. |
| Exact Mass | 504.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.345 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 978.0 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 504.7 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,10,11-trihydroxy-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 | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C30H48O6/c1-17-9-12-30(24(34)35)14-13-27(4)18(22(30)29(17,6)36)7-8-21-25(2)15-19(32)23(33)26(3,16-31)20(25)10-11-28(21,27)5/h7,17,19-23,31-33,36H,8-16H2,1-6H3,(H,34,35) |
| Smiles | CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1(C)O)C)C(=O)O |
| Xlogp | 4.3 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C30H48O6 |
- 1. Outgoing r'ship
FOUND_INto/from Olea Europaea (Plant) Rel Props:Source_db:fooddb_chem_all