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	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