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	LMSP05019AG7
Common Name	GlcCer(d14:1(8E)/10:0)
Systematic Name	N-(decanoyl)-1-β-glucosyl-8E-tetradecasphingenine
Synonyms	-
Exact Mass	559.4084 (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	C30H57NO8
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	SEEGGEYJAAGTDU-BEXWNHLKSA-N
InChI	InChI=1S/C30H57NO8/c1-3-5-7-9-11-12-14-15-17-19-24(33)23(31-26(34)20-18-16-13-10 -8-6-4-2)22-38-30-29(37)28(36)27(35)25(21-32)39-30/h11-12,23-25,27-30,32-33,35-3 7H,3-10,13-22H2,1-2H3,(H,31,34)/b12-11+/t23-,24+,25+,27+,28?,29?,30+/m0/s1
SMILES	[C@](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)([H])(NC(CCCCCCCCC)=O)[C@]([H])(O)CCCC/ C=C/CCCCC
MS Spectra	-
Status	Active (generated by computational methods)