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	LMSP05019FSG
Common Name	GalCer(d20:1(4E)/36:0)
Systematic Name	N-(hexatriacontanoyl)-1-β-galactosyl-4E-eicosasphingenine
Synonyms	-
Exact Mass	1007.9092 (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	C62H121NO8
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	PRDANTJTPFNQCM-XIBBOKJVSA-N
InChI	InChI=1S/C62H121NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-3 1-32-33-34-35-36-38-40-42-44-46-48-50-52-58(66)63-55(54-70-62-61(69)60(68)59(67) 57(53-64)71-62)56(65)51-49-47-45-43-41-39-37-18-16-14-12-10-8-6-4-2/h49,51,55-57 ,59-62,64-65,67-69H,3-48,50,52-54H2,1-2H3,(H,63,66)/b51-49+/t55-,56+,57+,59-,60? ,61?,62+/m0/s1
SMILES	[C@](CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC CCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)