Metabolite glycyrrhetinic acid

Name

glycyrrhetinic acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 470.694
Monoisotopic: 470.339609961

Chemical Formula

C₃₀H₄₆O₄

InChI Key

MPDGHEJMBKOTSU-JCODCKRESA-N

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

IUPAC Name

(2S,4aS,6aS,6bR,8aR,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

SMILES

[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CCC(O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O

Reactions

Glycyrrhizic acid

Glucuronic acid and glycyrrhetinic acid

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0000900000-7bb606cbcb1592d002b0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0000900000-8e20617d5164a32d689e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0abi-0113900000-ded3739568908e9d2ae4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0000900000-111cd839fdf276eccca8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0000900000-ab4c6117ce9a38696e1b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0gb9-3549200000-6af9a586a4da3aac3988

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	205.4788	predicted	DeepCCS 1.0 (2019)
[M+H]+	207.35474	predicted	DeepCCS 1.0 (2019)
[M+Na]+	212.96057	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 17960687
BindingDB: 50185127
ChEBI: 15939
ChEMBL: CHEMBL441687
Wikipedia: Enoxolone

Predicted Properties

Property	Value	Source
Water Solubility	0.00172 mg/mL	ALOGPS
logP	5.45	ALOGPS
logP	6.03	Chemaxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	4.44	Chemaxon
pKa (Strongest Basic)	-0.84	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	4	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	74.6 Å²	Chemaxon
Rotatable Bond Count	1	Chemaxon
Refractivity	134.27 m³·mol^-1	Chemaxon
Polarizability	55.18 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite glycyrrhetinic acid

Structure for glycyrrhetinic acid

Collision Cross Sections (CCS)