[1S-(1A,3ß,4ß,5A)]-3-[[3-(3,4-DIHYDROXYPHENYL)-1-OXOALLYL]OXY]-1,4,5-TRIHYDROXYCYCLOHEXANECARBOXYLIC ACID

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key CWVRJTMFETXNAD-BMNNCGMMSA-N
Smiles O[C@@H]1C[C@](O)(C[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H]1O)C(O)=O
InChI
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14+,16+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H18O9
Molecular Weight 354.1
AlogP -0.65
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 4.0
Polar Surface Area 164.75
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 534-61-2
NORMAN SUSDAT
CONTENTS