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	LMSP05019GDD
Common Name	GalCer(d22:1(4E)/12:0)
Systematic Name	N-(dodecanoyl)-1-β-galactosyl-4E-docosasphingenine
Synonyms	-
Exact Mass	699.5649 (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	C40H77NO8
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	WFXZNWDJPQMPTK-BMYWYRRPSA-N
InChI	InChI=1S/C40H77NO8/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-23-25-27-29-34(43)33 (32-48-40-39(47)38(46)37(45)35(31-42)49-40)41-36(44)30-28-26-24-21-12-10-8-6-4-2 /h27,29,33-35,37-40,42-43,45-47H,3-26,28,30-32H2,1-2H3,(H,41,44)/b29-27+/t33-,34 +,35+,37-,38?,39?,40+/m0/s1
SMILES	[C@](CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)([H])(NC(CCCCCCCCCCC)=O)[C@]([H])(O)/C=C /CCCCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)