Structure Database (LMSD)

Common Name
Lupeol
Systematic Name
Synonyms
LM ID
LMPR0106130001
Formula
C30H50O
Exact Mass
Calculate m/z
426.386165
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]
Baccharane triterpenoids [PR010613]

String Representations

InChiKey (Click to copy)
MQYXUWHLBZFQQO-QGTGJCAVSA-N
InChi (Click to copy)
InChI=1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21+,22-,23+,24-,25+,27+,28-,29+,30+/m0/s1
SMILES (Click to copy)
[C@@]12(C)CC[C@@]3(C)CC[C@@]([H])(C(=C)C)[C@]3([H])[C@@]1([H])CC[C@]1([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]21C

Other Databases

KEGG ID
C08628
CHEBI ID
6570
PubChem CID
259846
Cayman ID
11215

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 5
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 471.91
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.31
Molar Refractivity 131.16

Admin

Created at
-
Updated at
-