In-Silico Structure database (LMISSD)

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMSP05019DXP
Common Name	GalCer(d15:1(4E)/10:0)
Systematic Name	N-(decanoyl)-1-β-galactosyl-4E-pentadecasphingenine
Synonyms	-
Exact Mass	573.4241 (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	C31H59NO8
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	SMMZICPVLNNVMH-KRHREURSSA-N
InChI	InChI=1S/C31H59NO8/c1-3-5-7-9-11-12-13-15-16-18-20-25(34)24(32-27(35)21-19-17-14 -10-8-6-4-2)23-39-31-30(38)29(37)28(36)26(22-33)40-31/h18,20,24-26,28-31,33-34,3 6-38H,3-17,19,21-23H2,1-2H3,(H,32,35)/b20-18+/t24-,25+,26+,28-,29?,30?,31+/m0/s1
SMILES	[C@](CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)([H])(NC(CCCCCCCCC)=O)[C@]([H])(O)/C=C/C CCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)