An official website of the United States government

Epicatechin-(6'->8)-epicatechin

PubChem CID
56941146
Structure
Epicatechin-(6'->8)-epicatechin_small.png
Epicatechin-(6'->8)-epicatechin_3D_Structure.png
Molecular Formula
Synonyms
  • Epicatechin-(6'->8)-epicatechin
  • Epicatechin(6'->8)epicatechin
  • CHEBI:173293
  • 2-(3,4-dihydroxyphenyl)-8-[4,5-dihydroxy-2-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenyl]-3,4-dihydro-2H-chromene-3,5,7-triol
Molecular Weight
578.5 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2012-04-23
  • Modify:
    2025-01-11
Description

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Epicatechin-(6'->8)-epicatechin.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(3,4-dihydroxyphenyl)-8-[4,5-dihydroxy-2-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenyl]-3,4-dihydro-2H-chromene-3,5,7-triol
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C30H26O12/c31-12-4-18(33)15-8-25(40)29(41-26(15)5-12)14-7-22(37)21(36)6-13(14)27-23(38)10-19(34)16-9-24(39)28(42-30(16)27)11-1-2-17(32)20(35)3-11/h1-7,10,24-25,28-29,31-40H,8-9H2
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

NFKUCWGVXFRSRX-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

C1C(C(OC2=C1C(=CC(=C2C3=CC(=C(C=C3C4C(CC5=C(C=C(C=C5O4)O)O)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C30H26O12
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 ChEBI ID

2.3.2 HMDB ID

2.3.3 Nikkaji Number

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
578.5 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
2.5
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
10
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
12
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
578.14242626 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
578.14242626 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
221 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
42
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
925
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
4
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 2019.01.04)

3.2 SpringerMaterials Properties

5 Pharmacology and Biochemistry

5.1 Human Metabolite Information

5.1.1 Cellular Locations

  • Cytoplasm
  • Extracellular

6 Patents

6.1 Depositor-Supplied Patent Identifiers

7 Classification

7.1 ChEBI Ontology

7.2 MolGenie Organic Chemistry Ontology

8 Information Sources

  1. ChEBI
  2. Human Metabolome Database (HMDB)
    LICENSE
    HMDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (HMDB) and the original publication (see the HMDB citing page). We ask that users who download significant portions of the database cite the HMDB paper in any resulting publications.
    http://www.hmdb.ca/citing
    Epicatechin-(6'->8)-epicatechin
    http://www.hmdb.ca/metabolites/HMDB0032900
  3. Japan Chemical Substance Dictionary (Nikkaji)
  4. SpringerMaterials
  5. PubChem
  6. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  7. NCBI
CONTENTS