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	LMSP05019DOI
Common Name	GalCer(d14:2(4E,6E)/11:0)
Systematic Name	N-(undecanoyl)-1-β-galactosyl-4E,6E-tetradecasphingadienine
Synonyms	-
Exact Mass	571.4084 (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	C31H57NO8
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	RQJJEYFMVIVFAP-XXONTMBWSA-N
InChI	InChI=1S/C31H57NO8/c1-3-5-7-9-11-13-14-16-18-20-25(34)24(32-27(35)21-19-17-15-12 -10-8-6-4-2)23-39-31-30(38)29(37)28(36)26(22-33)40-31/h14,16,18,20,24-26,28-31,3 3-34,36-38H,3-13,15,17,19,21-23H2,1-2H3,(H,32,35)/b16-14+,20-18+/t24-,25+,26+,28 -,29?,30?,31+/m0/s1
SMILES	[C@](CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)([H])(NC(CCCCCCCCCC)=O)[C@]([H])(O)/C=C/ C=C/CCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)