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	LMSP05019HJS
Common Name	LacCer(d17:0/20:0)
Systematic Name	N-(eicosanoyl)-1-β-lactosyl-heptadecasphinganine
Synonyms	-
Exact Mass	905.6803 (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	C49H95NO13
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	HEALSPXLZPGYQO-BNSZDDGISA-N
InChI	InChI=1S/C49H95NO13/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-41(54)5 0-37(38(53)32-30-28-26-24-22-16-14-12-10-8-6-4-2)36-60-48-46(59)44(57)47(40(35-5 2)62-48)63-49-45(58)43(56)42(55)39(34-51)61-49/h37-40,42-49,51-53,55-59H,3-36H2, 1-2H3,(H,50,54)/t37-,38+,39+,40+,42-,43?,44?,45?,46?,47+,48+,49-/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)CCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)