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	LMSP05019DL9
Common Name	GalCer(d14:1(8E)/13:0)
Systematic Name	N-(tridecanoyl)-1-β-galactosyl-8E-tetradecasphingenine
Synonyms	-
Exact Mass	601.4554 (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	C33H63NO8
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	WRPCQMUAIJVWDS-CTFLUEFCSA-N
InChI	InChI=1S/C33H63NO8/c1-3-5-7-9-11-13-15-17-19-21-23-29(37)34-26(27(36)22-20-18-16 -14-12-10-8-6-4-2)25-41-33-32(40)31(39)30(38)28(24-35)42-33/h12,14,26-28,30-33,3 5-36,38-40H,3-11,13,15-25H2,1-2H3,(H,34,37)/b14-12+/t26-,27+,28+,30-,31?,32?,33+ /m0/s1
SMILES	[C@](CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)([H])(NC(CCCCCCCCCCCC)=O)[C@]([H])(O)CCC C/C=C/CCCCC
MS Spectra	-
Status	Active (generated by computational methods)