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	LMSP05019JTJ
Common Name	GalCer(d14:2(4E,6E)/10:0(2OH[R]))
Systematic Name	N-(2R-hydroxydecanoyl)-1-β-galactosyl-4E,6E-tetradecasphingadienine
Synonyms	GalCer(d24:2h); GalCer(d14:2/10:0h)
Exact Mass	573.3877 (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	C30H55NO9
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	XSBWLCLGCNFLQX-ZVCIPFIHSA-N
InChI	InChI=1S/C30H55NO9/c1-3-5-7-9-11-12-13-15-16-18-23(33)22(31-29(38)24(34)19-17-14 -10-8-6-4-2)21-39-30-28(37)27(36)26(35)25(20-32)40-30/h13,15-16,18,22-28,30,32-3 7H,3-12,14,17,19-21H2,1-2H3,(H,31,38)/b15-13+,18-16+/t22-,23+,24+,25+,26-,27?,28 ?,30+/m0/s1
SMILES	[C@](CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)([H])(NC([C@H](O)CCCCCCCC)=O)[C@]([H])(O )/C=C/C=C/CCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)