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	LMSP05019CYX
Common Name	GlcCer(d21:1(4E)/33:0)
Systematic Name	N-(tritriacontanoyl)-1-β-glucosyl-4E-heneicosasphingenine
Synonyms	-
Exact Mass	979.8779 (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	C60H117NO8
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	DDOFGBPRVKBQDB-FPMNDICOSA-N
InChI	InChI=1S/C60H117NO8/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-3 2-33-34-36-38-40-42-44-46-48-50-56(64)61-53(52-68-60-59(67)58(66)57(65)55(51-62) 69-60)54(63)49-47-45-43-41-39-37-35-20-18-16-14-12-10-8-6-4-2/h47,49,53-55,57-60 ,62-63,65-67H,3-46,48,50-52H2,1-2H3,(H,61,64)/b49-47+/t53-,54+,55+,57+,58?,59?,6 0+/m0/s1
SMILES	[C@](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC CC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)