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	LMSP05019EDM
Common Name	GalCer(d16:1(4E)/32:0)
Systematic Name	N-(dotriacontanoyl)-1-β-galactosyl-4E-hexadecasphingenine
Synonyms	-
Exact Mass	895.7840 (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	C54H105NO8
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	DHLDUBZHAUDVTO-ONUZLJLNSA-N
InChI	InChI=1S/C54H105NO8/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-2 9-30-31-32-34-36-38-40-42-44-50(58)55-47(46-62-54-53(61)52(60)51(59)49(45-56)63- 54)48(57)43-41-39-37-35-33-14-12-10-8-6-4-2/h41,43,47-49,51-54,56-57,59-61H,3-40 ,42,44-46H2,1-2H3,(H,55,58)/b43-41+/t47-,48+,49+,51-,52?,53?,54+/m0/s1
SMILES	[C@](CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC )=O)[C@]([H])(O)/C=C/CCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)