Structure database (LMSD)

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMST01040123
Common Name	Stigmasterol (W)
Systematic Name	stigmasta-5,22E-dien-3β-ol
Synonyms	-
Exact Mass	412.3705 (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	C29H48O
Category	Sterol Lipids [ST]
Main Class	Sterols [ST01]
Sub Class	Stigmasterols and C24-ethyl derivatives [ST0104]
LIPIDBANK ID	SST9068
PubChem CID	5280794
KEGG ID	C05442
HMDB ID	HMDB0000937
CHEBI ID	28824
CAYMAN ID	18079
InChIKey	HCXVJBMSMIARIN-PHZDYDNGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI	InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16- 28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-, 21-,23+,24+,25-,26+,27+,28+,29-/m1/s1
SMILES	C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)/C=C/[C@@H](CC)C(C)C)CC[C@ @]4([H])[C@]3([H])CC=C2C[C@@H](O)C1
MS Spectra	View MoNA MS spectra
Status	Active
Calculated physicochemical properties (?):
Heavy Atoms 30 Rings 4 Aromatic Rings 0 Rotatable Bonds 5   van der Waals Molecular Volume 464.33 Topological Polar Surface Area 20.23 Hydrogen Bond Donors 1 Hydrogen Bond Acceptors 1   logP 8.09 Molar Refractivity 128.63