Liquiritic acid
Basic information
- CAS
10379-72-3- Standard SMILES
CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12- InChIKey
MPDGHEJMBKOTSU-IDZWEYSVSA-N- Molecular formula
- C30H46O4
- Average molar mass
- 470.7 g/mol
- Monoisotopic mass
- 470.33960994
Overview
Liquiritic acid is a triterpenoid.
Names & identifiers
- Preferred name
- Liquiritic acid
- IUPAC
- (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
- English name
- (3beta,20alpha)-3-hydroxy-11-oxoolean-12-en-29-oic acid
- Molecular formula
- C30H46O4
- Molecular weight
- 470.68
Names & synonyms
Liquiritic acid10379-72-3(3beta,20alpha)-3-Hydroxy-11-oxoolean-12-en-29-oic acidDTXSID8058742(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 ACIDRefChem:1088497DTXCID1032434233-838-2(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 acid3beta-hydroxy-11-oxoolean-12-en-29-oic acidEINECS 233-838-2beta-Liquiritic acid
Show more names
3β-Hydroxy-11-oxoolean-12-en-29-oic acid3β-hydroxy-11-oxo-olean-12-en-29-oic acid(3β,20α)-3-hydroxy-11-oxoolean-12-en-29-oic acidOlean-12-en-29-oic acid, 3-hydroxy-11-oxo-, (3β,20α)-
SCHEMBL2762928CHEBI:191835NS000861143-Hydroxy-11-oxo-(3beta,20alpha)-Olean-12-en-29-oic acidOlean-12-en-29-oic acid, 3beta-hydroxy-11-oxo- (7CI,8CI)
Properties
Computed structural properties
- XLogP
- 6.4
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 965
Experimental & physicochemical properties
Melting Point298 - 303 °C
Physical DescriptionSolid
Physicochemical properties
- Melting point
- 330 °C · 330 °C(Solv: acetic acid (64-19-7))
- Boiling point
- 588.3 · 588.3±50.0 °C(Predicted)
- Density
- 1.14 · 1.14±0.1 g/cm3(Predicted)
- pka
- 4.71 · 4.71±0.70(Predicted)
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Additional notes
DefinitionChEBI: Liquiritic acid is a triterpenoid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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