Structure Database (LMSD)

Common Name
bayogenin
Systematic Name
2β,3β,23-trihydroxyolean-12-en-28-oic acid
Synonyms
  • (2beta,3beta,4alpha)-2,3,23-trihydroxyolean-12-en-28-oic acid
  • 2beta,23-dihydroxyoleanolic acid
LM ID
LMPR0106150007
Formula
C30H48O5
Exact Mass
Calculate m/z
488.350175
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)
RWNHLTKFBKYDOJ-JEERONPWSA-N
InChi (Click to copy)
InChI=1S/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1
SMILES (Click to copy)
[C@@]12([C@]3(C)CC[C@]4(C(=O)O)[C@@]([H])(CC(C)(C)CC4)C3=CC[C@]1([H])[C@]1(C)[C@]([H])([C@@](CO)(C)[C@@H](O)[C@@H](O)C1)CC2)C

Other Databases

CHEBI ID
50481
PubChem CID
12305221
Cayman ID
35822

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 5
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 504.43
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 6.03
Molar Refractivity 137.00

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Created at
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Updated at
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