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	LMSP05019BML
Common Name	GlcCer(d17:1(4E)/36:0)
Systematic Name	N-(hexatriacontanoyl)-1-β-glucosyl-4E-heptadecasphingenine
Synonyms	-
Exact Mass	965.8623 (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	C59H115NO8
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	KTZRASBXIRGEFK-NXBGDLCGSA-N
InChI	InChI=1S/C59H115NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-3 0-31-32-33-34-35-36-37-39-41-43-45-47-49-55(63)60-52(51-67-59-58(66)57(65)56(64) 54(50-61)68-59)53(62)48-46-44-42-40-38-16-14-12-10-8-6-4-2/h46,48,52-54,56-59,61 -62,64-66H,3-45,47,49-51H2,1-2H3,(H,60,63)/b48-46+/t52-,53+,54+,56+,57?,58?,59+/ m0/s1
SMILES	[C@](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC CCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)