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	LMSP05019EBM
Common Name	GalCer(d16:1(4E)/13:0)
Systematic Name	N-(tridecanoyl)-1-β-galactosyl-4E-hexadecasphingenine
Synonyms	-
Exact Mass	629.4867 (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	C35H67NO8
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	NWNZTFVREJOACS-IABATTLNSA-N
InChI	InChI=1S/C35H67NO8/c1-3-5-7-9-11-13-15-16-18-20-22-24-29(38)28(27-43-35-34(42)33 (41)32(40)30(26-37)44-35)36-31(39)25-23-21-19-17-14-12-10-8-6-4-2/h22,24,28-30,3 2-35,37-38,40-42H,3-21,23,25-27H2,1-2H3,(H,36,39)/b24-22+/t28-,29+,30+,32-,33?,3 4?,35+/m0/s1
SMILES	[C@](CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)([H])(NC(CCCCCCCCCCCC)=O)[C@]([H])(O)/C= C/CCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)