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	LMSP05019GCF
Common Name	GalCer(t22:0/21:0)
Systematic Name	N-(heneicosanoyl)-1-β-galactosyl-4R-hydroxydocosasphinganine
Synonyms	-
Exact Mass	843.7163 (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	C49H97NO9
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	BJUGWCVAZUWXBV-SDRAWDBTSA-N
InChI	InChI=1S/C49H97NO9/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-44(53 )50-41(40-58-49-48(57)47(56)46(55)43(39-51)59-49)45(54)42(52)37-35-33-31-29-27-2 5-23-20-18-16-14-12-10-8-6-4-2/h41-43,45-49,51-52,54-57H,3-40H2,1-2H3,(H,50,53)/ t41-,42+,43+,45-,46-,47?,48?,49+/m0/s1
SMILES	[C@](CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)([H])(NC(CCCCCCCCCCCCCCCCCCCC)=O)[C@]([H ])(O)[C@@H](CCCCCCCCCCCCCCCCCC)O
MS Spectra	-
Status	Active (generated by computational methods)