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	LMSP05019DLA
Common Name	GalCer(d14:1(4E)/21:0)
Systematic Name	N-(heneicosanoyl)-1-β-galactosyl-4E-tetradecasphingenine
Synonyms	-
Exact Mass	713.5806 (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	C41H79NO8
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	VNRQXCADLCPPSI-JHLQNLRNSA-N
InChI	InChI=1S/C41H79NO8/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27-29-31-37(45 )42-34(35(44)30-28-26-24-22-12-10-8-6-4-2)33-49-41-40(48)39(47)38(46)36(32-43)50 -41/h28,30,34-36,38-41,43-44,46-48H,3-27,29,31-33H2,1-2H3,(H,42,45)/b30-28+/t34- ,35+,36+,38-,39?,40?,41+/m0/s1
SMILES	[C@](CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)([H])(NC(CCCCCCCCCCCCCCCCCCCC)=O)[C@]([H ])(O)/C=C/CCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)