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	LMSP05019EPC
Common Name	GalCer(t17:0/39:0)
Systematic Name	N-(nonatriacontanoyl)-1-β-galactosyl-4R-hydroxyheptadecasphinganine
Synonyms	-
Exact Mass	1025.9198 (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	C62H123NO9
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	RJANXJTXZIUAOO-UINSSDSSSA-N
InChI	InChI=1S/C62H123NO9/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-2 9-30-31-32-33-34-35-36-37-38-39-41-43-45-47-49-51-57(66)63-54(53-71-62-61(70)60( 69)59(68)56(52-64)72-62)58(67)55(65)50-48-46-44-42-40-14-12-10-8-6-4-2/h54-56,58 -62,64-65,67-70H,3-53H2,1-2H3,(H,63,66)/t54-,55+,56+,58-,59-,60?,61?,62+/m0/s1
SMILES	[C@](CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC CCCCCCC)=O)[C@]([H])(O)[C@@H](CCCCCCCCCCCCC)O
MS Spectra	-
Status	Active (generated by computational methods)