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	LMSP05019GMK
Common Name	LacCer(d14:1(4E)/11:0)
Systematic Name	N-(undecanoyl)-1-β-lactosyl-4E-tetradecasphingenine
Synonyms	-
Exact Mass	735.4769 (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	C37H69NO13
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	WSPHOIXPXHZCLX-IIMAFYLNSA-N
InChI	InChI=1S/C37H69NO13/c1-3-5-7-9-11-13-14-16-18-20-26(41)25(38-29(42)21-19-17-15-1 2-10-8-6-4-2)24-48-36-34(47)32(45)35(28(23-40)50-36)51-37-33(46)31(44)30(43)27(2 2-39)49-37/h18,20,25-28,30-37,39-41,43-47H,3-17,19,21-24H2,1-2H3,(H,38,42)/b20-1 8+/t25-,26+,27+,28+,30-,31?,32?,33?,34?,35+,36+,37-/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(CCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)