Identification
YMDB ID: YMDB01738
Name: Malvidin glucoside-ethyl-catechin
Species: Saccharomyces cerevisiae
Strain: Brewer's yeast
Description: Malvidin glucoside-ethyl-catechin is a flavanol-anthocyanin adduct, a type of pyranoanthocyanin. Flavanol-anthocyanin adducts are formed during wine ageing through reactions between anthocyanins and tannins present in grape, with yeast metabolites such as acetaldehyde. Acetaldehyde-induced reactions yield ethyl-linked species such as malvidin glucoside-ethyl-catechin. [PMID: 17303275]
Structure: Thumb
Download: MOL | SDF | SMILES | InChI
Synonyms: Not Available
Chemical Formula:
C41H43O17
Weight: Average: 807.7699
Monoisotopic: 807.25002495
InChI Key: InChIKey=PDKUNOMSMBMTCT-BDXLLLNFSA-O
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
Plain Text
CAS number: Not Available
IUPAC Name:
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)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1$l^{4}-chromen-1-ylium
Traditional IUPAC Name:
8-{1-[7-(3,4-dihydroxyphenyl)-2,4,6-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]ethyl}-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1$l^{4}-chromen-1-ylium
SMILES:
COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C(C(C)C3=C4CC(C(O)CC4=C(O)C=C3O)C3=CC(O)=C(O)C=C3)C(O)=CC(O)=C2C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Plain Text
Chemical Taxonomy
Kingdom: Organic Compounds
Super Class: Lipids
Class: Polyketides
Sub Class: Flavonoids
Other Descriptors:
  • Anthocyanins
  • Hexose Monosaccharides
  • Aromatic Heteropolycyclic Compounds
Substituents:
  • anthocyanidin
  • tetralin
  • benzopyran
  • pyrogallol-derivative
  • 1,2-diphenol
  • phenol or hydroxyhetarene
  • alkyl aryl ether
  • phenol_derivative
  • benzene
  • 1,2-diol
  • secondary alcohol
  • acetal
  • primary alcohol
  • cation
Physical Properties
State: Not Available
Charge: 1
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties:
Property Value Source
Water Solubility: 9.23e-02 g/l ALOGPS
LogP: 3.03 ALOGPS
LogP: 2.9246 ChemAxon Molconvert
LogS: -3.96 ALOGPS
pKa: 6.8 ChemAxon Molconvert
Hydrogen Acceptor Count: 16 ChemAxon Molconvert
Hydrogen Donor Count: 12 ChemAxon Molconvert
Polar Surface Area: 292.82 A2 ChemAxon Molconvert
Rotatable Bond Count: 9 ChemAxon Molconvert
Refractivity: 213.1 ChemAxon Molconvert
Polarizability: 79.5 ChemAxon Molconvert
Biological Properties
Cellular Locations: Not Available
Pathways: Not Available
Concentrations
Not Available
Details describing the conversion of literature concentrations can be found here.
Spectra
Not Available
References
References: Not Available
Synthesis Reference: Not Available
External Links:
Resource Link

Enzymes
Not Available

Transporters
Not Available