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	LMSP05019GDB
Common Name	GalCer(d22:1(4E)/10:0)
Systematic Name	N-(decanoyl)-1-β-galactosyl-4E-docosasphingenine
Synonyms	-
Exact Mass	671.5336 (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	C38H73NO8
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	XPPZIGZBJVUPRA-DFHIDUAUSA-N
InChI	InChI=1S/C38H73NO8/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-23-25-27-32(41)31 (39-34(42)28-26-24-21-10-8-6-4-2)30-46-38-37(45)36(44)35(43)33(29-40)47-38/h25,2 7,31-33,35-38,40-41,43-45H,3-24,26,28-30H2,1-2H3,(H,39,42)/b27-25+/t31-,32+,33+, 35-,36?,37?,38+/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 CCCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)