Structure Database (LMSD)

Common Name
Betulinic acid
Systematic Name
3β-Hydroxy-lup-20(29)-en-28-oic acid
Synonyms
LM ID
LMPR0106140004
Formula
C30H48O3
Exact Mass
Calculate m/z
456.360345
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]
Lupane triterpenoids [PR010614]

String Representations

InChiKey (Click to copy)
QGJZLNKBHJESQX-FZFNOLFKSA-N
InChi (Click to copy)
InChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1
SMILES (Click to copy)
C1[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC[C@@]2([C@@]4([C@](CC[C@@]32C)(C(O)=O)CC[C@H]4C(C)=C)[H])[H])C(C)(C)[C@@H](O)C1

Other Databases

KEGG ID
C08619
HMDB ID
HMDB0030094
CHEBI ID
3087
PubChem CID
64971
Cayman ID
11686
GuidePharm ID
3945

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 5
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 486.85
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 7.38
Molar Refractivity 133.12

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Created at
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Updated at
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