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	LMSP05019IGW
Common Name	LacCer(d20:1(4E)/26:0)
Systematic Name	N-(hexacosanoyl)-1-β-lactosyl-4E-eicosasphingenine
Synonyms	-
Exact Mass	1029.8055 (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	C58H111NO13
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	UJLMHQWIPGMTBI-VXYXEJOASA-N
InChI	InChI=1S/C58H111NO13/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34- 36-38-40-42-50(63)59-46(47(62)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2)45- 69-57-55(68)53(66)56(49(44-61)71-57)72-58-54(67)52(65)51(64)48(43-60)70-58/h39,4 1,46-49,51-58,60-62,64-68H,3-38,40,42-45H2,1-2H3,(H,59,63)/b41-39+/t46-,47+,48+, 49+,51-,52?,53?,54?,55?,56+,57+,58-/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(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)