Identification

PhytoHub ID
PHUB000950
Name
Glycyrrhetinic acid 3-O-sulfate
Synonyms
Not Available
CAS Number
Not Available
Average Mass
550.75
Monoisotopic Mass
550.296424995
Chemical Formula
C30H46O7S
IUPAC Name
(2S,4aS,6aS,6bR,8aR,10S,12aS,12bR,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-(sulfooxy)-3,4,5,6,7,8,8a,10,11,12,12b,14b-dodecahydro-1H-picene-2-carboxylic acid
InChI Key
IKLVARHEXXESBF-YKLVYJNSSA-N
InChI Identifier
InChI=1S/C30H46O7S/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)37-38(34,35)36)20(31)16-18-19-17-27(4,24(32)33)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23H,8-15,17H2,1-7H3,(H,32,33)(H,34,35,36)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1
SMILES
[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](OS(O)(=O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
4.51e-04 g/l
LogS (ALOGPS)
-6.09
LogP (ALOGPS)
2.47
Hydrogen Acceptors
6
Hydrogen Donors
2
Rotatable Bond Count
3
Polar Surface Area
117.97
Refractivity
144.2603
Polarizability
61.02146949769191
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-5.103019387855211
pKa (strongest acidic)
-1.3782972080487363
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Precursor Taxonomy

PrecursorFamilyClassSub-class
GlycyrrhizinTerpenoidsTriterpenoidsSaponinsShow Precursor

Spectra

No spectra information available

Food Sources

PrecursorFood SourceFood Source Group
GlycyrrhizinLiquoriceConfectioneries and desserts PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Glycyrrhizin Glycyrrhetinic acid 3-O-sulfatehuman ratbile, plasma, urineC30H46O7S550.296424995 Publications
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