Compound Summary for: CID 25202446

Molecular Formula: C14H20O13-2   Molecular Weight: 396.3008   InChIKey: GKFPPCXIBHQRQT-UHFFFAOYSA-L
Compound Information
CID 25202446
Create Date: 2009-03-31
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 396.3008 [g/mol]
Molecular FormulaC14H20O13-2
XLogP3-AA-2.4
H-Bond Donor4
H-Bond Acceptor13
Rotatable Bond Count4
Exact Mass396.090391
MonoIsotopic Mass396.090391
Topological Polar Surface Area207
Heavy Atom Count27
Formal Charge-2
Complexity530
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count10
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Descriptors
IUPAC Name6-(2-carboxylato-4,5-dihydroxy-6-methoxyoxan-3-yl)oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate
InChIInChI=1S/C14H22O13/c1-23-7-3(15)6(18)14(27-9(7)11(19)20)25-8-4(16)5(17)13(24-2)26-10(8)12(21)22/h3-10,13-18H,1-2H3,(H,19,20)(H,21,22)/p-2
InChIKeyGKFPPCXIBHQRQT-UHFFFAOYSA-L
Canonical SMILESCOC1C(C(C(OC1C(=O)[O-])OC2C(C(C(OC2C(=O)[O-])OC)O)O)O)O
Isomeric SMILESCOC1C(C(C(OC1C(=O)[O-])OC2C(C(C(OC2C(=O)[O-])OC)O)O)O)O
Old Version Substance Information