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	LMSP05019FNX
Common Name	GalCer(d20:0/39:0)
Systematic Name	N-(nonatriacontanoyl)-1-β-galactosyl-eicosasphinganine
Synonyms	-
Exact Mass	1051.9718 (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	C65H129NO8
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	HAZRAXPRNQEVCV-FUAMIBOYSA-N
InChI	InChI=1S/C65H129NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-3 1-32-33-34-35-36-37-38-39-41-43-45-47-49-51-53-55-61(69)66-58(57-73-65-64(72)63( 71)62(70)60(56-67)74-65)59(68)54-52-50-48-46-44-42-40-18-16-14-12-10-8-6-4-2/h58 -60,62-65,67-68,70-72H,3-57H2,1-2H3,(H,66,69)/t58-,59+,60+,62-,63?,64?,65+/m0/s1
SMILES	[C@](CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC CCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)