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	LMSP05019FNP
Common Name	GalCer(d20:0/31:0)
Systematic Name	N-(hentriacontanoyl)-1-β-galactosyl-eicosasphinganine
Synonyms	-
Exact Mass	939.8466 (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	C57H113NO8
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	OEVZOTDGLJLXPH-RJQWUBAOSA-N
InChI	InChI=1S/C57H113NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-3 1-33-35-37-39-41-43-45-47-53(61)58-50(49-65-57-56(64)55(63)54(62)52(48-59)66-57) 51(60)46-44-42-40-38-36-34-32-18-16-14-12-10-8-6-4-2/h50-52,54-57,59-60,62-64H,3 -49H2,1-2H3,(H,58,61)/t50-,51+,52+,54-,55?,56?,57+/m0/s1
SMILES	[C@](CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC) =O)[C@]([H])(O)CCCCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)