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	LMSP05019FEK
Common Name	GalCer(t19:0/34:0)
Systematic Name	N-(tetratriacontanoyl)-1-β-galactosyl-4R-hydroxynonadecasphinganine
Synonyms	-
Exact Mass	983.8728 (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	C59H117NO9
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	ATRQBKPCGQUFPB-HRGAIZQPSA-N
InChI	InChI=1S/C59H117NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-3 0-31-32-33-34-36-38-40-42-44-46-48-54(63)60-51(50-68-59-58(67)57(66)56(65)53(49- 61)69-59)55(64)52(62)47-45-43-41-39-37-35-16-14-12-10-8-6-4-2/h51-53,55-59,61-62 ,64-67H,3-50H2,1-2H3,(H,60,63)/t51-,52+,53+,55-,56-,57?,58?,59+/m0/s1
SMILES	[C@](CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC CC)=O)[C@]([H])(O)[C@@H](CCCCCCCCCCCCCCC)O
MS Spectra	-
Status	Active (generated by computational methods)