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	LMSP05019DZO
Common Name	GalCer(d15:1(4E)/28:0)
Systematic Name	N-(octacosanoyl)-1-β-galactosyl-4E-pentadecasphingenine
Synonyms	-
Exact Mass	825.7058 (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	C49H95NO8
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	CRCXYKMDNQETHV-FXSGBZMKSA-N
InChI	InChI=1S/C49H95NO8/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29 -31-33-35-37-39-45(53)50-42(41-57-49-48(56)47(55)46(54)44(40-51)58-49)43(52)38-3 6-34-32-30-14-12-10-8-6-4-2/h36,38,42-44,46-49,51-52,54-56H,3-35,37,39-41H2,1-2H 3,(H,50,53)/b38-36+/t42-,43+,44+,46-,47?,48?,49+/m0/s1
SMILES	[C@](CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCC)=O) [C@]([H])(O)/C=C/CCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)