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	LMSP05019IPR
Common Name	LacCer(d21:1(4E)/22:0)
Systematic Name	N-(docosanoyl)-1-β-lactosyl-4E-heneicosasphingenine
Synonyms	-
Exact Mass	987.7586 (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	C55H105NO13
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	NGQVYNJWGOKDPB-TUDMEQDYSA-N
InChI	InChI=1S/C55H105NO13/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39- 47(60)56-43(44(59)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2)42-66-54-52( 65)50(63)53(46(41-58)68-54)69-55-51(64)49(62)48(61)45(40-57)67-55/h36,38,43-46,4 8-55,57-59,61-65H,3-35,37,39-42H2,1-2H3,(H,56,60)/b38-36+/t43-,44+,45+,46+,48-,4 9?,50?,51?,52?,53+,54+,55-/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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)