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	LMSP05019EYB
Common Name	GalCer(d18:0/30:0)
Systematic Name	N-(triacontanoyl)-1-β-galactosyl-sphinganine
Synonyms	-
Exact Mass	897.7997 (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	C54H107NO8
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	DXFRQWZHBRTZPI-LICFOQCRSA-N
InChI	InChI=1S/C54H107NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-3 0-32-34-36-38-40-42-44-50(58)55-47(46-62-54-53(61)52(60)51(59)49(45-56)63-54)48( 57)43-41-39-37-35-33-31-16-14-12-10-8-6-4-2/h47-49,51-54,56-57,59-61H,3-46H2,1-2 H3,(H,55,58)/t47-,48+,49+,51-,52?,53?,54+/m0/s1
SMILES	[C@](CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCC)= O)[C@]([H])(O)CCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)