Structure Database (LMSD)

Common Name
3-oxoglycyrrhetinic acid
Systematic Name
3,11-dioxoolean-12-en-30-oic acid
Synonyms
  • 3-Oxoglycyrrhetinate
  • 3-oxoglycyrrhetinic acid
LM ID
LMPR0106150012
Formula
C30H44O4
Exact Mass
Calculate m/z
468.32396
Status
Curated
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)
QGWDYPREORDRIT-LPXJIFNVSA-N
InChi (Click to copy)
InChI=1S/C30H44O4/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/h16,19,21,23H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,23+,26+,27-,28-,29+,30+/m0/s1
SMILES (Click to copy)
[C@]12([H])C(=O)C=C3[C@]4([H])C[C@@](CC[C@@]4(CC[C@@]3(C)[C@]1(C)CC[C@@]1([H])C(C)(C)C(CC[C@]21C)=O)C)(C)C(=O)O

Other Databases

KEGG ID
C02943
CHEBI ID
16404
PubChem CID
111253

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 5
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 490.36
Topological Polar Surface Area 71.44
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 6.62
Molar Refractivity 132.07

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Created at
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Updated at
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