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	LMSP05019BLC
Common Name	GlcCer(d17:1(4E)/19:0)
Systematic Name	N-(nonadecanoyl)-1-β-glucosyl-4E-heptadecasphingenine
Synonyms	-
Exact Mass	727.5962 (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	C42H81NO8
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	IFSCGGPKVPGZSF-WKNYTNFBSA-N
InChI	InChI=1S/C42H81NO8/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-38(46)43-35 (34-50-42-41(49)40(48)39(47)37(33-44)51-42)36(45)31-29-27-25-23-21-16-14-12-10-8 -6-4-2/h29,31,35-37,39-42,44-45,47-49H,3-28,30,32-34H2,1-2H3,(H,43,46)/b31-29+/t 35-,36+,37+,39+,40?,41?,42+/m0/s1
SMILES	[C@](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)([H])(NC(CCCCCCCCCCCCCCCCCC)=O)[C@]([H] )(O)/C=C/CCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)