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Malvidin glucoside-ethyl-catechin

PubChem CID
71308233
Structure
Malvidin glucoside-ethyl-catechin_small.png
Molecular Formula
Synonyms
  • Malvidin glucoside-ethyl-catechin
  • DTXSID001030412
  • Q6745105
Molecular Weight
807.8 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2013-05-17
  • Modify:
    2025-01-11
Description
Malvidin glucoside-ethyl-catechin is a metabolite found in or produced by Saccharomyces cerevisiae.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Malvidin glucoside-ethyl-catechin.png

1.2 3D Status

Conformer generation is disallowed since too many atoms

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,3R,4S,5S,6R)-2-[8-[1-[7-(3,4-dihydroxyphenyl)-2,4,6-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]ethyl]-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C41H42O17/c1-15(33-20-9-18(16-4-5-22(43)26(47)6-16)23(44)10-19(20)24(45)12-27(33)48)34-28(49)13-25(46)21-11-31(56-41-38(53)37(52)36(51)32(14-42)57-41)39(58-40(21)34)17-7-29(54-2)35(50)30(8-17)55-3/h4-8,11-13,15,18,23,32,36-38,41-42,44,51-53H,9-10,14H2,1-3H3,(H6-,43,45,46,47,48,49,50)/p+1/t15?,18?,23?,32-,36-,37+,38-,41-/m1/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

PDKUNOMSMBMTCT-BDXLLLNFSA-O
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

CC(C1=C(C=C(C2=C1CC(C(C2)O)C3=CC(=C(C=C3)O)O)O)O)C4=C(C=C(C5=CC(=C([O+]=C54)C6=CC(=C(C(=C6)OC)O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C41H43O17+
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 DSSTox Substance ID

2.3.2 Wikidata

2.3.3 Wikipedia

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
807.8 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
12
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
16
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
9
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
807.25002490 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
807.25002490 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
281 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
58
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
1
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1320
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
5
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
3
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 2021.05.07)

5 Taxonomy

6 Classification

6.1 EPA DSSTox Classification

7 Information Sources

CONTENTS