(3beta,20alpha)-3-Hydroxy-11-oxoolean-12-en-29-oic acid
PubChem CID: 112111
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Liquiritic acid, 10379-72-3, (3beta,20alpha)-3-Hydroxy-11-oxoolean-12-en-29-oic acid, (2R,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid, EINECS 233-838-2, SCHEMBL2762928, DTXSID8058742, CHEBI:191835, NS00086114, 3-Hydroxy-11-oxo-(3beta,20alpha)-Olean-12-en-29-oic acid, Olean-12-en-29-oic acid, 3beta-hydroxy-11-oxo- (7CI,8CI), (2R,4AS,6AS,6BR,8AR,10S,12AS,12BR,14BR)-10-HYDROXY-2,4A,6A,6B,9,9,12A-HEPTAMETHYL-13-OXO-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICENE-2-CARBOXYLIC ACID |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Description | Isolated from Glycyrrhiza glabra (licorice). Liquiritic acid is found in tea and herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 965.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2R,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Xlogp | 6.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Triterpenoids |
| Molecular Formula | C30H46O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MPDGHEJMBKOTSU-IDZWEYSVSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.725 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | 4.272 |
| Synonyms | (3beta,20alpha)-3-Hydroxy-11-oxoolean-12-en-29-oic acid, 3-Hydroxy-11-oxo-(3beta,20alpha)-olean-12-en-29-Oic acid, Liquiritic acid, Olean-12-en-29-oic acid, 3-hydroxy-11-oxo-, (3beta,20alpha)-, Olean-12-en-29-oic acid, 3beta-hydroxy-11-oxo- (7CI,8CI), Liquiritate, (3beta,20alpha)-3-Hydroxy-11-oxoolean-12-en-29-Oic acid, Olean-12-en-29-Oic acid, 3beta-hydroxy-11-oxo- (7ci,8ci), (2R,4AS,6as,6BR,8ar,10S,12as,12BR,14BR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylate |
| Compound Name | (3beta,20alpha)-3-Hydroxy-11-oxoolean-12-en-29-oic acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.34 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 470.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Esol | -6.151002800000002 |
| Inchi | InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27+,28-,29+,30+/m0/s1 |
| Smiles | C[C@]12CC[C@@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)C(=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all