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	LMSP0501AC02
Common Name	GalCer(d18:1/18:0)
Systematic Name	Galβ-Cer(d18:1/18:0)
Synonyms	-
Exact Mass	727.5962 (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	C42H81NO8
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	44260149
InChIKey	YMYQEDCYNANIPI-KMYDIEBBSA-N
InChI	InChI=1S/C42H81NO8/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(34 -50-42-41(49)40(48)39(47)37(33-44)51-42)36(45)31-29-27-25-23-21-19-16-14-12-10-8 -6-4-2/h29,31,35-37,39-42,44-45,47-49H,3-28,30,32-34H2,1-2H3,(H,43,46)/b31-29+/t 35-,36+,37?,39-,40-,41?,42+/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 CCCCCCCCCCC
MS Spectra	View MoNA MS spectra
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 51 Rings 1 Aromatic Rings 0 Rotatable Bonds 35   van der Waals Molecular Volume 798.84 Topological Polar Surface Area 150.78 Hydrogen Bond Donors 6 Hydrogen Bond Acceptors 8   logP 10.74 Molar Refractivity 211.98