Structure Database (LMSD)

Common Name
Betulin
Systematic Name
Lup-20(29)-ene-3β,28-diol
Synonyms
LM ID
LMPR0106140005
Formula
C30H50O2
Exact Mass
Calculate m/z
442.38108
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)
FVWJYYTZTCVBKE-ROUWMTJPSA-N
InChi (Click to copy)
InChI=1S/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22-,23+,24-,25+,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)(CO)CC[C@H]4C(C)=C)[H])[H])C(C)(C)[C@@H](O)C1

Other Databases

KEGG ID
C08618
CHEBI ID
3086
PubChem CID
72326

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 5
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 480.70
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 7.57
Molar Refractivity 133.06

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Created at
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Updated at
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