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	LMSP05019JT6
Common Name	GalCer(d14:2(4E,8E)/12:0(2OH[R]))
Systematic Name	N-(2R-hydroxytridecanoyl)-1-β-galactosyl-4E,8E-tetradecasphingadienine
Synonyms	GalCer(d26:2h); GalCer(d14:2/12:0h)
Exact Mass	601.4190 (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	C32H59NO9
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	PXKJUVIMUVCUNI-DSISRGMZSA-N
InChI	InChI=1S/C32H59NO9/c1-3-5-7-9-11-13-15-16-18-20-25(35)24(23-41-32-30(39)29(38)28 (37)27(22-34)42-32)33-31(40)26(36)21-19-17-14-12-10-8-6-4-2/h11,13,18,20,24-30,3 2,34-39H,3-10,12,14-17,19,21-23H2,1-2H3,(H,33,40)/b13-11+,20-18+/t24-,25+,26+,27 +,28-,29?,30?,32+/m0/s1
SMILES	[C@](CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)([H])(NC([C@H](O)CCCCCCCCCC)=O)[C@]([H]) (O)/C=C/CC/C=C/CCCCC
MS Spectra	-
Status	Active (generated by computational methods)