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	LMSP05019EPB
Common Name	GalCer(t17:0/38:0)
Systematic Name	N-(octatriacontanoyl)-1-β-galactosyl-4R-hydroxyheptadecasphinganine
Synonyms	-
Exact Mass	1011.9041 (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	C61H121NO9
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	YGFDJWHCGCMCTO-OWNZUMQTSA-N
InChI	InChI=1S/C61H121NO9/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-2 9-30-31-32-33-34-35-36-37-38-40-42-44-46-48-50-56(65)62-53(52-70-61-60(69)59(68) 58(67)55(51-63)71-61)57(66)54(64)49-47-45-43-41-39-14-12-10-8-6-4-2/h53-55,57-61 ,63-64,66-69H,3-52H2,1-2H3,(H,62,65)/t53-,54+,55+,57-,58-,59?,60?,61+/m0/s1
SMILES	[C@](CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC CCCCCC)=O)[C@]([H])(O)[C@@H](CCCCCCCCCCCCC)O
MS Spectra	-
Status	Active (generated by computational methods)