Identification

PhytoHub ID
PHUB000219
Name
6''-O-Malonylglycitin
Systematic Name
Not Available
Synonyms
  • 6''-O-Malonyl-7,4'-dihydroxy-6-methoxyisoflavone 7-O-glucoside
  • 6''-O-Malonylglycitein 7-O-glucoside
  • Malonylglycitin
CAS Number
Not Available
Average Mass
532.454
Monoisotopic Mass
532.121690833
Chemical Formula
C25H24O13
IUPAC Name
3-oxo-3-[(3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methoxy]propanoic acid
InChI Key
OWMHCYFEIJPHFB-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C25H24O13/c1-34-16-6-13-15(35-9-14(21(13)30)11-2-4-12(26)5-3-11)7-17(16)37-25-24(33)23(32)22(31)18(38-25)10-36-20(29)8-19(27)28/h2-7,9,18,22-26,31-33H,8,10H2,1H3,(H,27,28)
SMILES
COC1=CC2=C(OC=C(C2=O)C2=CC=C(O)C=C2)C=C1OC1OC(COC(=O)CC(O)=O)C(O)C(O)C1O
Structure

Calculated Properties

Solubility (ALOGPS)
3.14e-01 g/l
LogS (ALOGPS)
-3.23
LogP (ALOGPS)
0.84
Hydrogen Acceptors
12
Hydrogen Donors
5
Rotatable Bond Count
9
Polar Surface Area
198.51
Refractivity
123.80520000000001
Polarizability
51.05205177038252
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.6491030456284546
pKa (strongest acidic)
3.3502286628137243
Number of Rings
4
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
Yes

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Flavonoids
Sub-class
Isoflavones

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Isoflavonoids
Super-class
Phenylpropanoids and polyketides
Sub-class
Isoflavonoid O-glycosides
Direct Parent Name
Isoflavonoid O-glycosides
Alternative Parent Names
["1,3-dicarbonyl compounds", "1-hydroxy-2-unsubstituted benzenoids", "Acetals", "Alkyl aryl ethers", "Anisoles", "Benzene and substituted derivatives", "Carboxylic acid esters", "Carboxylic acids", "Chromones", "Dicarboxylic acids and derivatives", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Isoflavones", "Monosaccharides", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenolic glycosides", "Polyols", "Pyranones and derivatives", "Secondary alcohols"]
External Descriptor Annotations
Not Available
Substituent Names
["1,3-dicarbonyl compound", "1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "Acetal", "Alcohol", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Carboxylic acid ester", "Chromone", "Dicarboxylic acid or derivatives", "Ether", "Glycosyl compound", "Heteroaromatic compound", "Hydrocarbon derivative", "Isoflavone", "Isoflavonoid o-glycoside", "Isoflavonoid-7-o-glycoside", "Monocyclic benzene moiety", "Monosaccharide", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Phenolic glycoside", "Polyol", "Pyran", "Pyranone", "Secondary alcohol"]

Spectra from Phytohub

Spectrum TypeInstrument TypeTechnologyIon ModeCollision EnergyView
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDPositive10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDPositive20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDPositive40VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDNegative10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDNegative20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDNegative40VView Spectrum

Food Sources

NameGroup
Soy beanSoy and soy productsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
6''-O-Malonylglycitin GlyciteinhumanNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC16H12O5284.068473486

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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