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	LMSP05019AUS
Common Name	GlcCer(d15:1(4E)/31:0)
Systematic Name	N-(hentriacontanoyl)-1-β-glucosyl-4E-pentadecasphingenine
Synonyms	-
Exact Mass	867.7527 (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	C52H101NO8
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	XSZRYCSQVQVGIC-GPRXMEBKSA-N
InChI	InChI=1S/C52H101NO8/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-2 9-30-31-32-34-36-38-40-42-48(56)53-45(44-60-52-51(59)50(58)49(57)47(43-54)61-52) 46(55)41-39-37-35-33-14-12-10-8-6-4-2/h39,41,45-47,49-52,54-55,57-59H,3-38,40,42 -44H2,1-2H3,(H,53,56)/b41-39+/t45-,46+,47+,49+,50?,51?,52+/m0/s1
SMILES	[C@](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC )=O)[C@]([H])(O)/C=C/CCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)