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	LMSP05019FCL
Common Name	GalCer(t19:0/15:0)
Systematic Name	N-(pentadecanoyl)-1-β-galactosyl-4R-hydroxynonadecasphinganine
Synonyms	-
Exact Mass	717.5755 (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	C40H79NO9
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	HPFKNJQUQALHIB-ZLLKZRPUSA-N
InChI	InChI=1S/C40H79NO9/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-33(43)36(45)32(31-49 -40-39(48)38(47)37(46)34(30-42)50-40)41-35(44)29-27-25-23-21-19-16-14-12-10-8-6- 4-2/h32-34,36-40,42-43,45-48H,3-31H2,1-2H3,(H,41,44)/t32-,33+,34+,36-,37-,38?,39 ?,40+/m0/s1
SMILES	[C@](CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)([H])(NC(CCCCCCCCCCCCCC)=O)[C@]([H])(O)[ C@@H](CCCCCCCCCCCCCCC)O
MS Spectra	-
Status	Active (generated by computational methods)