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	LMSP05019FZJ
Common Name	GalCer(t21:0/12:0)
Systematic Name	N-(dodecanoyl)-1-β-galactosyl-4R-hydroxyheneicosasphinganine
Synonyms	-
Exact Mass	703.5598 (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	C39H77NO9
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	SDIINMBBSLDEAI-ZUWPCPLNSA-N
InChI	InChI=1S/C39H77NO9/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-27-32(42)35(44)31 (30-48-39-38(47)37(46)36(45)33(29-41)49-39)40-34(43)28-26-24-22-19-12-10-8-6-4-2 /h31-33,35-39,41-42,44-47H,3-30H2,1-2H3,(H,40,43)/t31-,32+,33+,35-,36-,37?,38?,3 9+/m0/s1
SMILES	[C@](CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)([H])(NC(CCCCCCCCCCC)=O)[C@]([H])(O)[C@@ H](CCCCCCCCCCCCCCCCC)O
MS Spectra	-
Status	Active (generated by computational methods)