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	LMSP05019ERC
Common Name	GalCer(d17:1(4E)/28:0)
Systematic Name	N-(octacosanoyl)-1-β-galactosyl-4E-heptadecasphingenine
Synonyms	-
Exact Mass	853.7371 (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	C51H99NO8
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	SZYADZZAUMTEKP-SYBXMJNISA-N
InChI	InChI=1S/C51H99NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-31 -33-35-37-39-41-47(55)52-44(43-59-51-50(58)49(57)48(56)46(42-53)60-51)45(54)40-3 8-36-34-32-30-16-14-12-10-8-6-4-2/h38,40,44-46,48-51,53-54,56-58H,3-37,39,41-43H 2,1-2H3,(H,52,55)/b40-38+/t44-,45+,46+,48-,49?,50?,51+/m0/s1
SMILES	[C@](CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCC)=O) [C@]([H])(O)/C=C/CCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)