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	LMSP05019BTP
Common Name	GlcCer(t18:0/13:0)
Systematic Name	N-(tridecanoyl)-1-β-glucosyl-4R-hydroxysphinganine
Synonyms	-
Exact Mass	675.5285 (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	C37H73NO9
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	WIABOROJFJRNMG-HTDYXNKVSA-N
InChI	InChI=1S/C37H73NO9/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-30(40)33(42)29(28-46-37 -36(45)35(44)34(43)31(27-39)47-37)38-32(41)26-24-22-20-18-14-12-10-8-6-4-2/h29-3 1,33-37,39-40,42-45H,3-28H2,1-2H3,(H,38,41)/t29-,30+,31+,33-,34+,35?,36?,37+/m0/ s1
SMILES	[C@](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)([H])(NC(CCCCCCCCCCCC)=O)[C@]([H])(O)[C @@H](CCCCCCCCCCCCCC)O
MS Spectra	-
Status	Active (generated by computational methods)