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	LMSP0509AA07
Common Name	-
Systematic Name	Galα1-4Galβ-Cer(d18:1/24:1(15Z))
Synonyms	-
Exact Mass	971.7273 (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	C54H101NO13
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Gal- (Gala series) [SP0509]
PubChem Compound ID (CID)	44261962
InChIKey	MKOKWBRPIBQYJJ-ACGDZLDESA-N
InChI	InChI=1S/C54H101NO13/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34- 36-38-46(59)55-42(43(58)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)41-65-53-51(64) 49(62)52(45(40-57)67-53)68-54-50(63)48(61)47(60)44(39-56)66-54/h17-18,35,37,42-4 5,47-54,56-58,60-64H,3-16,19-34,36,38-41H2,1-2H3,(H,55,59)/b18-17-,37-35+/t42-,4 3+,44?,45?,47-,48-,49+,50?,51?,52-,53+,54?/m0/s1
SMILES	CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1OC(CO)[C@H](O[C@@H]2OC(CO)[C@H]( O)[C@H](O)C2O)[C@H](O)C1O)[C@H](O)/C=C/CCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 68 Rings 2 Aromatic Rings 0 Rotatable Bonds 43   van der Waals Molecular Volume 1035.39 Topological Polar Surface Area 232.00 Hydrogen Bond Donors 9 Hydrogen Bond Acceptors 13   logP 12.40 Molar Refractivity 275.28