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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:30:58 UTC
Update Date2022-03-07 02:52:11 UTC
HMDB IDHMDB0029529
Secondary Accession Numbers
  • HMDB29529
Metabolite Identification
Common Name6''-Malonylgenistin
Description6''-Malonylgenistin belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. 6''-Malonylgenistin is found, on average, in the highest concentration within a few different foods, such as soy beans (Glycine max), yogurt, and soy yogurt and in a lower concentration in other soy product, tofu, and miso. 6''-Malonylgenistin has also been detected, but not quantified in, soy sauce and white lupines (Lupinus albus). This could make 6''-malonylgenistin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 6''-Malonylgenistin.
Structure
Data?1582753432
Synonyms
ValueSource
Genistein 7-O-glucoside 6''-malonateHMDB
Genistein 7-O-glucoside-6''-malonateHMDB
3-oxo-3-[(3,4,5-Trihydroxy-6-{[5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methoxy]propanoateGenerator
Chemical FormulaC24H22O13
Average Molecular Weight518.427
Monoisotopic Molecular Weight518.106040768
IUPAC Name3-oxo-3-[(3,4,5-trihydroxy-6-{[5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methoxy]propanoic acid
Traditional Name3-oxo-3-[(3,4,5-trihydroxy-6-{[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}oxan-2-yl)methoxy]propanoic acid
CAS Registry Number51011-05-3
SMILES
OC1C(O)C(COC(=O)CC(O)=O)OC(OC2=CC3=C(C(O)=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)C1O
InChI Identifier
InChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)13-8-34-15-6-12(5-14(26)19(15)20(13)30)36-24-23(33)22(32)21(31)16(37-24)9-35-18(29)7-17(27)28/h1-6,8,16,21-26,31-33H,7,9H2,(H,27,28)
InChI KeyFRAUJUKWSKMNJY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassIsoflavonoids
Sub ClassIsoflavonoid O-glycosides
Direct ParentIsoflavonoid O-glycosides
Alternative Parents
Substituents
  • Isoflavonoid o-glycoside
  • Isoflavonoid-7-o-glycoside
  • Isoflavone
  • Hydroxyisoflavonoid
  • Phenolic glycoside
  • Chromone
  • Glycosyl compound
  • O-glycosyl compound
  • Benzopyran
  • 1-benzopyran
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Pyranone
  • Pyran
  • Monocyclic benzene moiety
  • Benzenoid
  • Oxane
  • 1,3-dicarbonyl compound
  • Monosaccharide
  • Dicarboxylic acid or derivatives
  • Vinylogous acid
  • Heteroaromatic compound
  • Secondary alcohol
  • Carboxylic acid ester
  • Polyol
  • Organoheterocyclic compound
  • Acetal
  • Carboxylic acid derivative
  • Oxacycle
  • Carboxylic acid
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point145 °CNot Available
Boiling Point882.51 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility912.8 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.668 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.6 g/LALOGPS
logP1.34ALOGPS
logP1.14ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)3.37ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area209.51 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity119.32 m³·mol⁻¹ChemAxon
Polarizability49.19 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+209.1430932474
DeepCCS[M-H]-206.74430932474
DeepCCS[M-2H]-239.77330932474
DeepCCS[M+Na]+215.05330932474
AllCCS[M+H]+213.432859911
AllCCS[M+H-H2O]+211.632859911
AllCCS[M+NH4]+214.932859911
AllCCS[M+Na]+215.432859911
AllCCS[M-H]-210.432859911
AllCCS[M+Na-2H]-211.632859911
AllCCS[M+HCOO]-212.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
6''-MalonylgenistinOC1C(O)C(COC(=O)CC(O)=O)OC(OC2=CC3=C(C(O)=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)C1O6369.1Standard polar33892256
6''-MalonylgenistinOC1C(O)C(COC(=O)CC(O)=O)OC(OC2=CC3=C(C(O)=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)C1O4085.0Standard non polar33892256
6''-MalonylgenistinOC1C(O)C(COC(=O)CC(O)=O)OC(OC2=CC3=C(C(O)=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)C1O4926.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
6''-Malonylgenistin,1TMS,isomer #1C[Si](C)(C)OC1C(O)C(COC(=O)CC(=O)O)OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C1O4789.3Semi standard non polar33892256
6''-Malonylgenistin,1TMS,isomer #2C[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C1O4772.6Semi standard non polar33892256
6''-Malonylgenistin,1TMS,isomer #3C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O)C1O4700.9Semi standard non polar33892256
6''-Malonylgenistin,1TMS,isomer #4C[Si](C)(C)OC1=CC(OC2OC(COC(=O)CC(=O)O)C(O)C(O)C2O)=CC2=C1C(=O)C(C1=CC=C(O)C=C1)=CO24730.0Semi standard non polar33892256
6''-Malonylgenistin,1TMS,isomer #5C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)=CC(O)=C3C2=O)C=C14755.5Semi standard non polar33892256
6''-Malonylgenistin,1TMS,isomer #6C[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)OC(COC(=O)CC(=O)O)C(O)C1O4785.6Semi standard non polar33892256
6''-Malonylgenistin,2TMS,isomer #1C[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C1O[Si](C)(C)C4686.4Semi standard non polar33892256
6''-Malonylgenistin,2TMS,isomer #10C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O)C1O4520.4Semi standard non polar33892256
6''-Malonylgenistin,2TMS,isomer #11C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O)C(O)C1O4545.0Semi standard non polar33892256
6''-Malonylgenistin,2TMS,isomer #12C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O4583.9Semi standard non polar33892256
6''-Malonylgenistin,2TMS,isomer #13C[Si](C)(C)OC1=CC(OC2OC(COC(=O)CC(=O)O)C(O)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)C(C1=CC=C(O)C=C1)=CO24614.0Semi standard non polar33892256
6''-Malonylgenistin,2TMS,isomer #14C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C=C14587.2Semi standard non polar33892256
6''-Malonylgenistin,2TMS,isomer #15C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C=C14659.5Semi standard non polar33892256
6''-Malonylgenistin,2TMS,isomer #2C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O4559.9Semi standard non polar33892256
6''-Malonylgenistin,2TMS,isomer #3C[Si](C)(C)OC1=CC(OC2OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)C(C1=CC=C(O)C=C1)=CO24580.0Semi standard non polar33892256
6''-Malonylgenistin,2TMS,isomer #4C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C=C14633.0Semi standard non polar33892256
6''-Malonylgenistin,2TMS,isomer #5C[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)OC(COC(=O)CC(=O)O)C(O)C1O[Si](C)(C)C4680.1Semi standard non polar33892256
6''-Malonylgenistin,2TMS,isomer #6C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O)C1O[Si](C)(C)C4573.6Semi standard non polar33892256
6''-Malonylgenistin,2TMS,isomer #7C[Si](C)(C)OC1=CC(OC2OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C2O)=CC2=C1C(=O)C(C1=CC=C(O)C=C1)=CO24604.9Semi standard non polar33892256
6''-Malonylgenistin,2TMS,isomer #8C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C=C14647.4Semi standard non polar33892256
6''-Malonylgenistin,2TMS,isomer #9C[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C)C1O4708.4Semi standard non polar33892256
6''-Malonylgenistin,3TMS,isomer #1C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4483.1Semi standard non polar33892256
6''-Malonylgenistin,3TMS,isomer #10C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C=C14564.4Semi standard non polar33892256
6''-Malonylgenistin,3TMS,isomer #11C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O)C1O[Si](C)(C)C4398.8Semi standard non polar33892256
6''-Malonylgenistin,3TMS,isomer #12C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O)C(O)C1O[Si](C)(C)C4441.2Semi standard non polar33892256
6''-Malonylgenistin,3TMS,isomer #13C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4535.6Semi standard non polar33892256
6''-Malonylgenistin,3TMS,isomer #14C[Si](C)(C)OC1=CC(OC2OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)C(C1=CC=C(O)C=C1)=CO24543.1Semi standard non polar33892256
6''-Malonylgenistin,3TMS,isomer #15C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C=C14465.5Semi standard non polar33892256
6''-Malonylgenistin,3TMS,isomer #16C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C=C14590.0Semi standard non polar33892256
6''-Malonylgenistin,3TMS,isomer #17C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O)C(O)C1O4402.5Semi standard non polar33892256
6''-Malonylgenistin,3TMS,isomer #18C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O4405.9Semi standard non polar33892256
6''-Malonylgenistin,3TMS,isomer #19C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O4455.7Semi standard non polar33892256
6''-Malonylgenistin,3TMS,isomer #2C[Si](C)(C)OC1=CC(OC2OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)C(C1=CC=C(O)C=C1)=CO24494.3Semi standard non polar33892256
6''-Malonylgenistin,3TMS,isomer #20C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C=C14485.1Semi standard non polar33892256
6''-Malonylgenistin,3TMS,isomer #3C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C=C14556.5Semi standard non polar33892256
6''-Malonylgenistin,3TMS,isomer #4C[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C4640.5Semi standard non polar33892256
6''-Malonylgenistin,3TMS,isomer #5C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O4372.4Semi standard non polar33892256
6''-Malonylgenistin,3TMS,isomer #6C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O4414.6Semi standard non polar33892256
6''-Malonylgenistin,3TMS,isomer #7C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4490.1Semi standard non polar33892256
6''-Malonylgenistin,3TMS,isomer #8C[Si](C)(C)OC1=CC(OC2OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C(=O)C(C1=CC=C(O)C=C1)=CO24500.4Semi standard non polar33892256
6''-Malonylgenistin,3TMS,isomer #9C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C=C14433.9Semi standard non polar33892256
6''-Malonylgenistin,4TMS,isomer #1C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4338.7Semi standard non polar33892256
6''-Malonylgenistin,4TMS,isomer #10C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C=C14412.3Semi standard non polar33892256
6''-Malonylgenistin,4TMS,isomer #11C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O)C(O)C1O[Si](C)(C)C4352.9Semi standard non polar33892256
6''-Malonylgenistin,4TMS,isomer #12C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4381.7Semi standard non polar33892256
6''-Malonylgenistin,4TMS,isomer #13C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4435.1Semi standard non polar33892256
6''-Malonylgenistin,4TMS,isomer #14C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C=C14444.8Semi standard non polar33892256
6''-Malonylgenistin,4TMS,isomer #15C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O4347.8Semi standard non polar33892256
6''-Malonylgenistin,4TMS,isomer #2C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4398.2Semi standard non polar33892256
6''-Malonylgenistin,4TMS,isomer #3C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C4479.4Semi standard non polar33892256
6''-Malonylgenistin,4TMS,isomer #4C[Si](C)(C)OC1=CC(OC2OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C(=O)C(C1=CC=C(O)C=C1)=CO24491.2Semi standard non polar33892256
6''-Malonylgenistin,4TMS,isomer #5C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C=C14403.6Semi standard non polar33892256
6''-Malonylgenistin,4TMS,isomer #6C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C=C14547.1Semi standard non polar33892256
6''-Malonylgenistin,4TMS,isomer #7C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O4346.5Semi standard non polar33892256
6''-Malonylgenistin,4TMS,isomer #8C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4341.8Semi standard non polar33892256
6''-Malonylgenistin,4TMS,isomer #9C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4405.8Semi standard non polar33892256
6''-Malonylgenistin,5TMS,isomer #1C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4329.2Semi standard non polar33892256
6''-Malonylgenistin,5TMS,isomer #2C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C4336.9Semi standard non polar33892256
6''-Malonylgenistin,5TMS,isomer #3C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C4395.9Semi standard non polar33892256
6''-Malonylgenistin,5TMS,isomer #4C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C=C14419.3Semi standard non polar33892256
6''-Malonylgenistin,5TMS,isomer #5C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4327.7Semi standard non polar33892256
6''-Malonylgenistin,5TMS,isomer #6C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4346.8Semi standard non polar33892256
6''-Malonylgenistin,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1C(O)C(COC(=O)CC(=O)O)OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C1O5073.3Semi standard non polar33892256
6''-Malonylgenistin,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C1O5053.2Semi standard non polar33892256
6''-Malonylgenistin,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O)C1O4988.2Semi standard non polar33892256
6''-Malonylgenistin,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(COC(=O)CC(=O)O)C(O)C(O)C2O)=CC2=C1C(=O)C(C1=CC=C(O)C=C1)=CO24974.9Semi standard non polar33892256
6''-Malonylgenistin,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)=CC(O)=C3C2=O)C=C14997.5Semi standard non polar33892256
6''-Malonylgenistin,1TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)OC(COC(=O)CC(=O)O)C(O)C1O5071.0Semi standard non polar33892256
6''-Malonylgenistin,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C1O[Si](C)(C)C(C)(C)C5129.5Semi standard non polar33892256
6''-Malonylgenistin,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O)C1O5035.4Semi standard non polar33892256
6''-Malonylgenistin,2TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)=COC3=C2)C(O)C(O)C1O5056.2Semi standard non polar33892256
6''-Malonylgenistin,2TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O5057.8Semi standard non polar33892256
6''-Malonylgenistin,2TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(COC(=O)CC(=O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C(C1=CC=C(O)C=C1)=CO25070.7Semi standard non polar33892256
6''-Malonylgenistin,2TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C15077.1Semi standard non polar33892256
6''-Malonylgenistin,2TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C=C15089.7Semi standard non polar33892256
6''-Malonylgenistin,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O5055.6Semi standard non polar33892256
6''-Malonylgenistin,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC2=C1C(=O)C(C1=CC=C(O)C=C1)=CO25065.5Semi standard non polar33892256
6''-Malonylgenistin,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=CC(O)=C3C2=O)C=C15089.2Semi standard non polar33892256
6''-Malonylgenistin,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)OC(COC(=O)CC(=O)O)C(O)C1O[Si](C)(C)C(C)(C)C5126.5Semi standard non polar33892256
6''-Malonylgenistin,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C5050.0Semi standard non polar33892256
6''-Malonylgenistin,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC2=C1C(=O)C(C1=CC=C(O)C=C1)=CO25061.6Semi standard non polar33892256
6''-Malonylgenistin,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C=C15078.5Semi standard non polar33892256
6''-Malonylgenistin,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C1O5146.6Semi standard non polar33892256
6''-Malonylgenistin,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C5136.4Semi standard non polar33892256
6''-Malonylgenistin,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C=C15211.9Semi standard non polar33892256
6''-Malonylgenistin,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C5110.6Semi standard non polar33892256
6''-Malonylgenistin,3TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)=COC3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C5141.2Semi standard non polar33892256
6''-Malonylgenistin,3TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C5172.3Semi standard non polar33892256
6''-Malonylgenistin,3TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C(C1=CC=C(O)C=C1)=CO25186.9Semi standard non polar33892256
6''-Malonylgenistin,3TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C15178.4Semi standard non polar33892256
6''-Malonylgenistin,3TBDMS,isomer #16CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C=C15230.1Semi standard non polar33892256
6''-Malonylgenistin,3TBDMS,isomer #17CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)=COC3=C2)C(O)C(O)C1O5185.5Semi standard non polar33892256
6''-Malonylgenistin,3TBDMS,isomer #18CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O5108.2Semi standard non polar33892256
6''-Malonylgenistin,3TBDMS,isomer #19CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O5144.2Semi standard non polar33892256
6''-Malonylgenistin,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC2=C1C(=O)C(C1=CC=C(O)C=C1)=CO25166.8Semi standard non polar33892256
6''-Malonylgenistin,3TBDMS,isomer #20CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C15173.2Semi standard non polar33892256
6''-Malonylgenistin,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)=CC(O)=C3C2=O)C=C15206.7Semi standard non polar33892256
6''-Malonylgenistin,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C5251.7Semi standard non polar33892256
6''-Malonylgenistin,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O5113.6Semi standard non polar33892256
6''-Malonylgenistin,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O5151.8Semi standard non polar33892256
6''-Malonylgenistin,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O5141.9Semi standard non polar33892256
6''-Malonylgenistin,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C(C1=CC=C(O)C=C1)=CO25164.9Semi standard non polar33892256
6''-Malonylgenistin,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C15182.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 6''-Malonylgenistin GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f79-9231420000-185872bba2b71d7467aa2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6''-Malonylgenistin GC-MS (2 TMS) - 70eV, Positivesplash10-000b-9611136000-dc39481dfb81cf69ede72017-10-06Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 6''-Malonylgenistin 6V, Positive-QTOFsplash10-00di-0090020000-33b3c745963752e06bc92021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 6''-Malonylgenistin 6V, Positive-QTOFsplash10-00di-0290020000-7d56ba8ce789064d20b32021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 6''-Malonylgenistin 6V, Positive-QTOFsplash10-00di-0090020000-af1c0fcfe6600962b6002021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6''-Malonylgenistin 10V, Positive-QTOFsplash10-00xr-3090560000-5d26a9734130b2b0bac52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6''-Malonylgenistin 20V, Positive-QTOFsplash10-00di-1090100000-fab4ef8e871d5828db262016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6''-Malonylgenistin 40V, Positive-QTOFsplash10-00dl-3290000000-422f7342cb8e1e10d44c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6''-Malonylgenistin 10V, Negative-QTOFsplash10-0gc0-9861640000-dc579a176109b43a4f032016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6''-Malonylgenistin 20V, Negative-QTOFsplash10-0gb9-7590300000-05d28895ece855e344422016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6''-Malonylgenistin 40V, Negative-QTOFsplash10-014i-5490000000-77c80fef1bd5ed066cb72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6''-Malonylgenistin 10V, Positive-QTOFsplash10-01b9-0070290000-778d9767990c94ee266b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6''-Malonylgenistin 20V, Positive-QTOFsplash10-00di-0395700000-c3c19f6fd25f78fe666b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6''-Malonylgenistin 40V, Positive-QTOFsplash10-00di-9281310000-f7a14038cea98b0407df2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6''-Malonylgenistin 10V, Negative-QTOFsplash10-01b9-1050910000-f93e056208c10804b8b62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6''-Malonylgenistin 20V, Negative-QTOFsplash10-014i-3090300000-f184136a7c0325b812bb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6''-Malonylgenistin 40V, Negative-QTOFsplash10-00kf-9050000000-40c49d3826633293286c2021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB000670
KNApSAcK IDC00010110
Chemspider IDNot Available
KEGG Compound IDC16192
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131750882
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1681061
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .