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	LMSP05019DFB
Common Name	GalCer(d14:0/12:0)
Systematic Name	N-(dodecanoyl)-1-β-galactosyl-tetradecasphinganine
Synonyms	-
Exact Mass	589.4554 (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	C32H63NO8
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	TZZJHECLYSDIMA-OWKFQUPZSA-N
InChI	InChI=1S/C32H63NO8/c1-3-5-7-9-11-13-15-17-19-21-26(35)25(24-40-32-31(39)30(38)29 (37)27(23-34)41-32)33-28(36)22-20-18-16-14-12-10-8-6-4-2/h25-27,29-32,34-35,37-3 9H,3-24H2,1-2H3,(H,33,36)/t25-,26+,27+,29-,30?,31?,32+/m0/s1
SMILES	[C@](CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)([H])(NC(CCCCCCCCCCC)=O)[C@]([H])(O)CCCC CCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)