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	LMSP05019IYI
Common Name	LacCer(d22:1(4E)/20:0)
Systematic Name	N-(eicosanoyl)-1-β-lactosyl-4E-docosasphingenine
Synonyms	-
Exact Mass	973.7429 (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	C54H103NO13
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	BLBZWNBOUUWKBV-DMCXAFBHSA-N
InChI	InChI=1S/C54H103NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43(58) 42(55-46(59)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)41-65-53-51(64) 49(62)52(45(40-57)67-53)68-54-50(63)48(61)47(60)44(39-56)66-54/h35,37,42-45,47-5 4,56-58,60-64H,3-34,36,38-41H2,1-2H3,(H,55,59)/b37-35+/t42-,43+,44+,45+,47-,48?, 49?,50?,51?,52+,53+,54-/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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)