Structure Database (LMSD)

Common Name
Lupeol acetate
Systematic Name
Synonyms
LM ID
LMPR0106130002
Formula
C32H52O2
Exact Mass
Calculate m/z
468.39673
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)
ODSSDTBFHAYYMD-YOJQYFTNSA-N
InChi (Click to copy)
InChI=1S/C32H52O2/c1-20(2)22-12-15-29(6)18-19-31(8)23(27(22)29)10-11-25-30(7)16-14-26(34-21(3)33)28(4,5)24(30)13-17-32(25,31)9/h22-27H,1,10-19H2,2-9H3/t22-,23+,24-,25+,26-,27+,29+,30-,31+,32+/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](OC(=O)C)C(C)(C)[C@]3([H])CC[C@@]21C

Other Databases

KEGG ID
C08630
CHEBI ID
69744
PubChem CID
92157

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 5
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 512.66
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 8.88
Molar Refractivity 140.71

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Created at
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Updated at
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