Structure database (LMSD)

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MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMPR0106170001
Common Name	α-Amyrin
Systematic Name	-
Synonyms	-
Exact Mass	426.3862 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C30H50O
Category	Prenol Lipids [PR]
Main Class	Isoprenoids [PR01]
Sub Class	C30 isoprenoids (triterpenes) [PR0106]
Class Level 4	Pachysanane triterpenoids [PR010617]
PubChem CID	73170
KEGG ID	C08615
InChIKey	FSLPMRQHCOLESF-SFMCKYFRSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI	InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13 -24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19-20,22-25,31H,10-18H2,1-8H3/t19-,20+,2 2+,23-,24+,25+,27-,28+,29-,30-/m1/s1
SMILES	[C@@]12(C)CC[C@@]3([H])C(C)(C)[C@H](CC[C@]3(C)[C@@]1([H])CC=C1[C@]3([H])[C@@H](C )[C@@H](CC[C@@]3(CC[C@@]21C)C)C)O
Status	Active
Calculated physicochemical properties (?):
Heavy Atoms 31 Rings 5 Aromatic Rings 0 Rotatable Bonds 0   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