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	LMSP05019IOB
Common Name	LacCer(d21:1(4E)/10:0)
Systematic Name	N-(decanoyl)-1-β-lactosyl-4E-heneicosasphingenine
Synonyms	-
Exact Mass	819.5708 (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	C43H81NO13
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	SAHSUPUCFWALQI-RZPQZNNNSA-N
InChI	InChI=1S/C43H81NO13/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-22-24-26-32(47)31(4 4-35(48)27-25-23-20-10-8-6-4-2)30-54-42-40(53)38(51)41(34(29-46)56-42)57-43-39(5 2)37(50)36(49)33(28-45)55-43/h24,26,31-34,36-43,45-47,49-53H,3-23,25,27-30H2,1-2 H3,(H,44,48)/b26-24+/t31-,32+,33+,34+,36-,37?,38?,39?,40?,41+,42+,43-/m0/s1
SMILES	[C@](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)C(O)C2O)C(O)C1O)([H])(N C(CCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)