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	LMSP05019GCS
Common Name	GalCer(t22:0/25:0)
Systematic Name	N-(pentacosanoyl)-1-β-galactosyl-4R-hydroxydocosasphinganine
Synonyms	-
Exact Mass	899.7789 (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	C53H105NO9
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	MRZRZTUVMGFVOJ-IQQIWLJOSA-N
InChI	InChI=1S/C53H105NO9/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-3 8-40-42-48(57)54-45(44-62-53-52(61)51(60)50(59)47(43-55)63-53)49(58)46(56)41-39- 37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h45-47,49-53,55-56,58-61H,3-44H2,1-2 H3,(H,54,57)/t45-,46+,47+,49-,50-,51?,52?,53+/m0/s1
SMILES	[C@](CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@ ]([H])(O)[C@@H](CCCCCCCCCCCCCCCCCC)O
MS Spectra	-
Status	Active (generated by computational methods)