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	LMSP05019FNS
Common Name	GalCer(d20:0/34:0)
Systematic Name	N-(tetratriacontanoyl)-1-β-galactosyl-eicosasphinganine
Synonyms	-
Exact Mass	981.8936 (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	C60H119NO8
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	TYHGLEXMHUOCQV-LEZACFSUSA-N
InChI	InChI=1S/C60H119NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-3 1-32-33-34-36-38-40-42-44-46-48-50-56(64)61-53(52-68-60-59(67)58(66)57(65)55(51- 62)69-60)54(63)49-47-45-43-41-39-37-35-18-16-14-12-10-8-6-4-2/h53-55,57-60,62-63 ,65-67H,3-52H2,1-2H3,(H,61,64)/t53-,54+,55+,57-,58?,59?,60+/m0/s1
SMILES	[C@](CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC CC)=O)[C@]([H])(O)CCCCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)