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	LMSP05019DLW
Common Name	GalCer(d14:1(4E)/30:0)
Systematic Name	N-(triacontanoyl)-1-β-galactosyl-4E-tetradecasphingenine
Synonyms	-
Exact Mass	839.7214 (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	C50H97NO8
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	WUBHDTNCFADJMW-YBNZCZFQSA-N
InChI	InChI=1S/C50H97NO8/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28 -29-30-32-34-36-38-40-46(54)51-43(44(53)39-37-35-33-31-12-10-8-6-4-2)42-58-50-49 (57)48(56)47(55)45(41-52)59-50/h37,39,43-45,47-50,52-53,55-57H,3-36,38,40-42H2,1 -2H3,(H,51,54)/b39-37+/t43-,44+,45+,47-,48?,49?,50+/m0/s1
SMILES	[C@](CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCC)= O)[C@]([H])(O)/C=C/CCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)