Structure Database (LMSD)

Common Name
18alpha-Glycyrrhetinic acid
Systematic Name
(18α)-3β-Hydroxy-11-oxoolean-12-en-30-oic acid
Synonyms
LM ID
LMPR0106150026
Formula
C30H46O4
Exact Mass
Calculate m/z
470.33961
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C30 isoprenoids (triterpenes) [PR0106]
Oleanane triterpenoids [PR010615]

String Representations

InChiKey (Click to copy)
MPDGHEJMBKOTSU-PMTKVOBESA-N
InChi (Click to copy)
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-/m1/s1
SMILES (Click to copy)
C1[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])C(=O)C=C2[C@@]4([H])C[C@](C(O)=O)(C)CC[C@]4(C)CC[C@@]32C)C(C)(C)[C@@H](O)C1

Other Databases

HMDB ID
HMDB0034517
PubChem CID
73398

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 5
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 493.00
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 6.70
Molar Refractivity 133.58

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Created at
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Updated at
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