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	LMSP05019IXR
Common Name	LacCer(d22:1(4E)/16:0)
Systematic Name	N-(hexadecanoyl)-1-β-lactosyl-4E-docosasphingenine
Synonyms	-
Exact Mass	917.6803 (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	C50H95NO13
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	IADABTJOUAPVGO-XIFSKZILSA-N
InChI	InChI=1S/C50H95NO13/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-39(54)3 8(51-42(55)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2)37-61-49-47(60)45(58)48(41(3 6-53)63-49)64-50-46(59)44(57)43(56)40(35-52)62-50/h31,33,38-41,43-50,52-54,56-60 H,3-30,32,34-37H2,1-2H3,(H,51,55)/b33-31+/t38-,39+,40+,41+,43-,44?,45?,46?,47?,4 8+,49+,50-/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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)