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	LMSP05019GMJ
Common Name	LacCer(d14:1(4E)/10:0)
Systematic Name	N-(decanoyl)-1-β-lactosyl-4E-tetradecasphingenine
Synonyms	-
Exact Mass	721.4612 (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	C36H67NO13
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	HUXZUWNJBOLIHH-GMAOBSMMSA-N
InChI	InChI=1S/C36H67NO13/c1-3-5-7-9-11-12-14-15-17-19-25(40)24(37-28(41)20-18-16-13-1 0-8-6-4-2)23-47-35-33(46)31(44)34(27(22-39)49-35)50-36-32(45)30(43)29(42)26(21-3 8)48-36/h17,19,24-27,29-36,38-40,42-46H,3-16,18,20-23H2,1-2H3,(H,37,41)/b19-17+/ t24-,25+,26+,27+,29-,30?,31?,32?,33?,34+,35+,36-/m0/s1
SMILES	[C@](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)C(O)C2O)C(O)C1O)([H])(N C(CCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)