Valoneic acid
PubChem CID
12444662
Structure
Molecular Formula
Synonyms
- Valoneaic acid
- Valoneic acid
- G4WG3M7WNB
- 517-54-4
- UNII-G4WG3M7WNB
Molecular Weight
506.3 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2007-02-08
- Modify:2024-12-28
Description
4-(6-carboxy-2,3,4-trihydroxyphenoxy)-4',5,5',6,6'-pentahydroxy-[1,1'-biphenyl]-2,2'-dicarboxylic acid is a tannin.
Chemical Structure Depiction
2-[6-carboxy-4-(6-carboxy-2,3,4-trihydroxyphenoxy)-2,3-dihydroxyphenyl]-3,4,5-trihydroxybenzoic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C21H14O15/c22-7-1-4(19(30)31)10(15(27)12(7)24)11-5(20(32)33)3-9(14(26)16(11)28)36-18-6(21(34)35)2-8(23)13(25)17(18)29/h1-3,22-29H,(H,30,31)(H,32,33)(H,34,35)
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
RUOFGJLCWJUJRS-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
C1=C(C(=C(C(=C1O)O)O)C2=C(C(=C(C=C2C(=O)O)OC3=C(C(=C(C=C3C(=O)O)O)O)O)O)O)C(=O)O
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)
C21H14O15
Computed by PubChem 2.1 (PubChem release 2019.06.18)
- Valoneaic acid
- Valoneic acid
- G4WG3M7WNB
- 517-54-4
- UNII-G4WG3M7WNB
- Diphenic acid, 4-(6-carboxy-2,3,4-trihydroxyphenoxy)-4,5,5,6,6-pentahydroxy-
- (1,1-Biphenyl)-2,2-dicarboxylic acid, 4-(6-carboxy-2,3,4-trihydroxyphenoxy)-4,5,5,6,6-pentahydroxy-
- 4-(6-Carboxy-2,3,4-trihydroxyphenoxy)-4,5,5,6,6-pentahydroxy(1,1-biphenyl)-2,2-dicarboxylic acid
- DTXSID60498505
- CHEBI:180730
- 2-[6-carboxy-4-(6-carboxy-2,3,4-trihydroxyphenoxy)-2,3-dihydroxyphenyl]-3,4,5-trihydroxybenzoic acid
- 4-(6-carboxy-2,3,4-trihydroxyphenoxy)-4',5,5',6,6'-pentahydroxy-[1,1'-biphenyl]-2,2'-dicarboxylic acid
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
506.3 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
0.8
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
11
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
15
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
506.03326974 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
506.03326974 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
283Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
36
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
836
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2010.01.29)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/
- ChemIDplusChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSToxValoneic acidhttps://comptox.epa.gov/dashboard/DTXSID60498505CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- FDA Global Substance Registration System (GSRS)LICENSEUnless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.https://www.fda.gov/about-fda/about-website/website-policies#linking
- ChEBI4-(6-carboxy-2,3,4-trihydroxyphenoxy)-4',5,5',6,6'-pentahydroxy-[1,1'-biphenyl]-2,2'-dicarboxylic acidhttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:180730
- Japan Chemical Substance Dictionary (Nikkaji)
- Wikidatavaloneic acidhttps://www.wikidata.org/wiki/Q6583647
- WikipediaValoneic acidhttps://en.wikipedia.org/wiki/Valoneic_acid
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- NCBI
CONTENTS