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	LMSP05019FQN
Common Name	GalCer(d20:1(4E)/18:0)
Systematic Name	N-(octadecanoyl)-1-β-galactosyl-4E-eicosasphingenine
Synonyms	-
Exact Mass	755.6275 (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	C44H85NO8
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	PBFXUKBNODSJND-VGNRXBDKSA-N
InChI	InChI=1S/C44H85NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(47)37(36-52 -44-43(51)42(50)41(49)39(35-46)53-44)45-40(48)34-32-30-28-26-24-22-20-18-16-14-1 2-10-8-6-4-2/h31,33,37-39,41-44,46-47,49-51H,3-30,32,34-36H2,1-2H3,(H,45,48)/b33 -31+/t37-,38+,39+,41-,42?,43?,44+/m0/s1
SMILES	[C@](CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])( O)/C=C/CCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)