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	LMSP05019EXP
Common Name	GalCer(d18:0/21:0)
Systematic Name	N-(heneicosanoyl)-1-β-galactosyl-sphinganine
Synonyms	-
Exact Mass	771.6588 (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	C45H89NO8
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	OECONIWMVJKIER-JFZZCXJXSA-N
InChI	InChI=1S/C45H89NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-41(49 )46-38(37-53-45-44(52)43(51)42(50)40(36-47)54-45)39(48)34-32-30-28-26-24-22-16-1 4-12-10-8-6-4-2/h38-40,42-45,47-48,50-52H,3-37H2,1-2H3,(H,46,49)/t38-,39+,40+,42 -,43?,44?,45+/m0/s1
SMILES	[C@](CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)([H])(NC(CCCCCCCCCCCCCCCCCCCC)=O)[C@]([H ])(O)CCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)