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	LMSP05019DAM
Common Name	GlcCer(d22:1(4E)/39:0)
Systematic Name	N-(nonatriacontanoyl)-1-β-glucosyl-4E-docosasphingenine
Synonyms	-
Exact Mass	1077.9875 (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	C67H131NO8
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	XIWRSKSCHPUAOO-LQBWVTDXSA-N
InChI	InChI=1S/C67H131NO8/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-3 2-33-34-35-36-37-38-39-41-43-45-47-49-51-53-55-57-63(71)68-60(59-75-67-66(74)65( 73)64(72)62(58-69)76-67)61(70)56-54-52-50-48-46-44-42-40-20-18-16-14-12-10-8-6-4 -2/h54,56,60-62,64-67,69-70,72-74H,3-53,55,57-59H2,1-2H3,(H,68,71)/b56-54+/t60-, 61+,62+,64+,65?,66?,67+/m0/s1
SMILES	[C@](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)