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Identification
YMDB IDYMDB01738
NameMalvidin glucoside-ethyl-catechin
SpeciesSaccharomyces cerevisiae
StrainBrewer's yeast
DescriptionMalvidin 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
SynonymsNot Available
CAS numberNot Available
WeightAverage: 807.7699
Monoisotopic: 807.25002495
InChI KeyInChIKey=PDKUNOMSMBMTCT-BDXLLLNFSA-O
InChIInChI=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
IUPAC Name8-{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$l^{4}-chromen-1-ylium
Traditional IUPAC Name8-{1-[7-(3,4-dihydroxyphenyl)-2,4,6-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]ethyl}-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1$l^{4}-chromen-1-ylium
Chemical FormulaC41H43O17
SMILESCOC1=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
Chemical Taxonomy
KingdomOrganic Compounds
Super ClassLipids
ClassPolyketides
Sub ClassFlavonoids
Other Descriptors
  • Anthocyanins
  • Hexose Monosaccharides
  • Aromatic Heteropolycyclic Compounds
Substituents
  • Anthocyanins
  • Hexose Monosaccharides
  • Aromatic Heteropolycyclic Compounds
Physical Properties
StateNot Available
Charge1
Melting pointNot Available
Experimental Properties
PropertyValueReference
Water SolubilityNot AvailablePhysProp
LogPNot AvailablePhysProp
Predicted Properties
PropertyValueSource
water solubility9.23e-02 g/lALOGPS
logP3.03ALOGPS
logP2.92ChemAxon
logS-4ALOGPS
hydrogen acceptor count16ChemAxon
hydrogen donor count12ChemAxon
polar surface area292.82ChemAxon
rotatable bond count9ChemAxon
refractivity213.13ChemAxon
polarizability79.51ChemAxon
Biological Properties
Cellular LocationsNot Available
PathwaysNot Available
Concentrations
Intracellular ConcentrationsNot Available
Extracellular ConcentrationsNot Available
Spectra
SpectraNot Available
References
References:Not Available
Synthesis Reference:Not Available
External Links:
ResourceLink