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	LMSP05019DJT
Common Name	GalCer(t14:0/38:0)
Systematic Name	N-(octatriacontanoyl)-1-β-galactosyl-4R-hydroxytetradecasphinganine
Synonyms	-
Exact Mass	969.8572 (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	C58H115NO9
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	KJEBIXRZAOOBGW-GBOIDWAESA-N
InChI	InChI=1S/C58H115NO9/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-2 8-29-30-31-32-33-34-35-36-37-38-39-41-43-45-47-53(62)59-50(49-67-58-57(66)56(65) 55(64)52(48-60)68-58)54(63)51(61)46-44-42-40-12-10-8-6-4-2/h50-52,54-58,60-61,63 -66H,3-49H2,1-2H3,(H,59,62)/t50-,51+,52+,54-,55-,56?,57?,58+/m0/s1
SMILES	[C@](CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC CCCCCC)=O)[C@]([H])(O)[C@@H](CCCCCCCCCC)O
MS Spectra	-
Status	Active (generated by computational methods)