Structure database (LMSD)

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LM IDLMPR0106130002
Common NameLupeol acetate
Systematic Name-
Synonyms-
Exact Mass
468.3967 (neutral)    Calculate m/z:
FormulaC32H52O2
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC30 isoprenoids (triterpenes) [PR0106]
Class Level 4Baccharane triterpenoids [PR010613]
PubChem CID92157
KEGG IDC08630
InChIKeyODSSDTBFHAYYMD-YOJQYFTNSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=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[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
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms34Rings5Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
512.66Topological Polar
Surface Area
26.30Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP8.88Molar
Refractivity
140.71