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	LMSP05019IZI
Common Name	LacCer(d22:1(4E)/28:0)
Systematic Name	N-(octacosanoyl)-1-β-lactosyl-4E-docosasphingenine
Synonyms	-
Exact Mass	1085.8681 (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	C62H119NO13
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	GRTLCXLNSZEHFZ-QPJGRNQSSA-N
InChI	InChI=1S/C62H119NO13/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34- 36-38-40-42-44-46-54(67)63-50(51(66)45-43-41-39-37-35-33-31-29-20-18-16-14-12-10 -8-6-4-2)49-73-61-59(72)57(70)60(53(48-65)75-61)76-62-58(71)56(69)55(68)52(47-64 )74-62/h43,45,50-53,55-62,64-66,68-72H,3-42,44,46-49H2,1-2H3,(H,63,67)/b45-43+/t 50-,51+,52+,53+,55-,56?,57?,58?,59?,60+,61+,62-/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(CCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)