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	LMSP0501AC04
Common Name	GalCer(d18:1/22:0)
Systematic Name	Galβ-Cer(d18:1/22:0)
Synonyms	-
Exact Mass	783.6588 (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	C46H89NO8
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	44260151
InChIKey	YIGARKIIFOHVPF-NOWGBCNKSA-N
InChI	InChI=1S/C46H89NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-42 (50)47-39(38-54-46-45(53)44(52)43(51)41(37-48)55-46)40(49)35-33-31-29-27-25-23-1 6-14-12-10-8-6-4-2/h33,35,39-41,43-46,48-49,51-53H,3-32,34,36-38H2,1-2H3,(H,47,5 0)/b35-33+/t39-,40+,41?,43-,44-,45?,46+/m0/s1
SMILES	CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1O)NC(=O)CCCCCC CCCCCCCCCCCCCCC
MS Spectra	View MoNA MS spectra
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 55 Rings 1 Aromatic Rings 0 Rotatable Bonds 39   van der Waals Molecular Volume 868.04 Topological Polar Surface Area 150.78 Hydrogen Bond Donors 6 Hydrogen Bond Acceptors 8   logP 12.30 Molar Refractivity 230.45