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	LMSP05019IEK
Common Name	LacCer(d20:0/25:0)
Systematic Name	N-(pentacosanoyl)-1-β-lactosyl-eicosasphinganine
Synonyms	-
Exact Mass	1017.8055 (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	C57H111NO13
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	DTTQRHFOLLECFU-MREZLZIYSA-N
InChI	InChI=1S/C57H111NO13/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35- 37-39-41-49(62)58-45(46(61)40-38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2)44-68- 56-54(67)52(65)55(48(43-60)70-56)71-57-53(66)51(64)50(63)47(42-59)69-57/h45-48,5 0-57,59-61,63-67H,3-44H2,1-2H3,(H,58,62)/t45-,46+,47+,48+,50-,51?,52?,53?,54?,55 +,56+,57-/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(CCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)