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	LMSP05019CMP
Common Name	GlcCer(d20:1(4E)/21:0)
Systematic Name	N-(heneicosanoyl)-1-β-glucosyl-4E-eicosasphingenine
Synonyms	-
Exact Mass	797.6745 (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	C47H91NO8
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	DWGYJCBDTSCQRV-MUYAOIFFSA-N
InChI	InChI=1S/C47H91NO8/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-43(51 )48-40(39-55-47-46(54)45(53)44(52)42(38-49)56-47)41(50)36-34-32-30-28-26-24-22-1 8-16-14-12-10-8-6-4-2/h34,36,40-42,44-47,49-50,52-54H,3-33,35,37-39H2,1-2H3,(H,4 8,51)/b36-34+/t40-,41+,42+,44+,45?,46?,47+/m0/s1
SMILES	[C@](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)([H])(NC(CCCCCCCCCCCCCCCCCCCC)=O)[C@]([ H])(O)/C=C/CCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)