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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:56:07 UTC
Update Date2022-03-07 02:56:57 UTC
HMDB IDHMDB0041263
Secondary Accession Numbers
  • HMDB41263
Metabolite Identification
Common Name6''-O-Malonyldaidzin
Description6''-O-Malonyldaidzin belongs to the class of organic compounds known as angular furanocoumarins. These are furanocoumarins, with a structure characterized by a furan ring angularly fused to a coumarin. 6''-O-Malonyldaidzin is found, on average, in the highest concentration within a few different foods, such as soy beans (Glycine max), miso, and soy milk and in a lower concentration in other soy product, soy yogurt, and tofu. 6''-O-Malonyldaidzin has also been detected, but not quantified in, pulses and soy sauce. This could make 6''-O-malonyldaidzin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 6''-O-Malonyldaidzin.
Structure
Data?1563863643
Synonyms
ValueSource
7,4'-Dihydroxyisoflavone 7-O-(6''-malonylglucoside)HMDB
Daidzin 6''-O-malonateHMDB
MalonyldaidzinHMDB
3-oxo-3-[(3,4,5-Trihydroxy-6-{[3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methoxy]propanoateGenerator
Chemical FormulaC24H22O12
Average Molecular Weight502.428
Monoisotopic Molecular Weight502.111126148
IUPAC Name3-oxo-3-[(3,4,5-trihydroxy-6-{[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-{[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}oxan-2-yl)methoxy]propanoic acid
CAS Registry Number124590-31-4
SMILES
OC1C(O)C(COC(=O)CC(O)=O)OC(OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)C1O
InChI Identifier
InChI=1S/C24H22O12/c25-12-3-1-11(2-4-12)15-9-33-16-7-13(5-6-14(16)20(15)29)35-24-23(32)22(31)21(30)17(36-24)10-34-19(28)8-18(26)27/h1-7,9,17,21-25,30-32H,8,10H2,(H,26,27)
InChI KeyMTXMHWSVSZKYBT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as angular furanocoumarins. These are furanocoumarins, with a structure characterized by a furan ring angularly fused to a coumarin.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassFuranocoumarins
Direct ParentAngular furanocoumarins
Alternative Parents
Substituents
  • Angular furanocoumarin
  • Hexose monosaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Benzopyran
  • 1-benzopyran
  • Benzofuran
  • Pyranone
  • Monosaccharide
  • Oxane
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • Furan
  • Lactone
  • Secondary alcohol
  • Polyol
  • Organoheterocyclic compound
  • Acetal
  • Oxacycle
  • Alcohol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Primary alcohol
  • Organic oxygen compound
  • 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 Point168 °CNot Available
Boiling Point823.54 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility2074 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.943 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.36 g/LALOGPS
logP0.8ALOGPS
logP0.8ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)3.38ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area189.28 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity117.34 m³·mol⁻¹ChemAxon
Polarizability47.97 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
DarkChem[M+H]+218.28631661259
DarkChem[M-H]-210.04831661259
DeepCCS[M+H]+205.32730932474
DeepCCS[M-H]-202.93230932474
DeepCCS[M-2H]-235.81430932474
DeepCCS[M+Na]+211.2430932474
AllCCS[M+H]+211.432859911
AllCCS[M+H-H2O]+209.632859911
AllCCS[M+NH4]+213.132859911
AllCCS[M+Na]+213.532859911
AllCCS[M-H]-208.232859911
AllCCS[M+Na-2H]-209.232859911
AllCCS[M+HCOO]-210.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
6''-O-MalonyldaidzinOC1C(O)C(COC(=O)CC(O)=O)OC(OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)C1O5892.0Standard polar33892256
6''-O-MalonyldaidzinOC1C(O)C(COC(=O)CC(O)=O)OC(OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)C1O4028.0Standard non polar33892256
6''-O-MalonyldaidzinOC1C(O)C(COC(=O)CC(O)=O)OC(OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)C1O4841.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
6''-O-Malonyldaidzin,1TMS,isomer #1C[Si](C)(C)OC1C(O)C(COC(=O)CC(=O)O)OC(OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C1O4614.5Semi standard non polar33892256
6''-O-Malonyldaidzin,1TMS,isomer #2C[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C1O4611.0Semi standard non polar33892256
6''-O-Malonyldaidzin,1TMS,isomer #3C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O)C1O4559.7Semi standard non polar33892256
6''-O-Malonyldaidzin,1TMS,isomer #4C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)=CC=C3C2=O)C=C14583.2Semi standard non polar33892256
6''-O-Malonyldaidzin,1TMS,isomer #5C[Si](C)(C)OC1C(OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)OC(COC(=O)CC(=O)O)C(O)C1O4623.6Semi standard non polar33892256
6''-O-Malonyldaidzin,2TMS,isomer #1C[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C1O[Si](C)(C)C4515.5Semi standard non polar33892256
6''-O-Malonyldaidzin,2TMS,isomer #10C[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=C3C2=O)C=C14487.0Semi standard non polar33892256
6''-O-Malonyldaidzin,2TMS,isomer #2C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O4415.2Semi standard non polar33892256
6''-O-Malonyldaidzin,2TMS,isomer #3C[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=C3C2=O)C=C14466.3Semi standard non polar33892256
6''-O-Malonyldaidzin,2TMS,isomer #4C[Si](C)(C)OC1C(OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)OC(COC(=O)CC(=O)O)C(O)C1O[Si](C)(C)C4510.8Semi standard non polar33892256
6''-O-Malonyldaidzin,2TMS,isomer #5C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O)C1O[Si](C)(C)C4428.2Semi standard non polar33892256
6''-O-Malonyldaidzin,2TMS,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)C4O)=CC=C3C2=O)C=C14475.7Semi standard non polar33892256
6''-O-Malonyldaidzin,2TMS,isomer #7C[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C)C1O4543.3Semi standard non polar33892256
6''-O-Malonyldaidzin,2TMS,isomer #8C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O)C(O)C1O4416.7Semi standard non polar33892256
6''-O-Malonyldaidzin,2TMS,isomer #9C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O4431.6Semi standard non polar33892256
6''-O-Malonyldaidzin,3TMS,isomer #1C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4330.5Semi standard non polar33892256
6''-O-Malonyldaidzin,3TMS,isomer #10C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O4316.9Semi standard non polar33892256
6''-O-Malonyldaidzin,3TMS,isomer #2C[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=C3C2=O)C=C14395.1Semi standard non polar33892256
6''-O-Malonyldaidzin,3TMS,isomer #3C[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C4481.1Semi standard non polar33892256
6''-O-Malonyldaidzin,3TMS,isomer #4C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O4321.5Semi standard non polar33892256
6''-O-Malonyldaidzin,3TMS,isomer #5C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4329.3Semi standard non polar33892256
6''-O-Malonyldaidzin,3TMS,isomer #6C[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=C3C2=O)C=C14399.3Semi standard non polar33892256
6''-O-Malonyldaidzin,3TMS,isomer #7C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O)C(O)C1O[Si](C)(C)C4321.8Semi standard non polar33892256
6''-O-Malonyldaidzin,3TMS,isomer #8C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4368.8Semi standard non polar33892256
6''-O-Malonyldaidzin,3TMS,isomer #9C[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=C3C2=O)C=C14425.1Semi standard non polar33892256
6''-O-Malonyldaidzin,4TMS,isomer #1C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC=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)C4278.8Semi standard non polar33892256
6''-O-Malonyldaidzin,4TMS,isomer #2C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC=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)C4307.6Semi standard non polar33892256
6''-O-Malonyldaidzin,4TMS,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[Si](C)(C)C)=CC=C3C2=O)C=C14385.5Semi standard non polar33892256
6''-O-Malonyldaidzin,4TMS,isomer #4C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC=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)C1O4275.1Semi standard non polar33892256
6''-O-Malonyldaidzin,4TMS,isomer #5C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC=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)C4301.1Semi standard non polar33892256
6''-O-Malonyldaidzin,5TMS,isomer #1C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC=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)C4261.4Semi standard non polar33892256
6''-O-Malonyldaidzin,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1C(O)C(COC(=O)CC(=O)O)OC(OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C1O4911.2Semi standard non polar33892256
6''-O-Malonyldaidzin,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C1O4889.6Semi standard non polar33892256
6''-O-Malonyldaidzin,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O)C1O4838.5Semi standard non polar33892256
6''-O-Malonyldaidzin,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)=CC=C3C2=O)C=C14860.6Semi standard non polar33892256
6''-O-Malonyldaidzin,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)OC(COC(=O)CC(=O)O)C(O)C1O4905.9Semi standard non polar33892256
6''-O-Malonyldaidzin,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C1O[Si](C)(C)C(C)(C)C5030.0Semi standard non polar33892256
6''-O-Malonyldaidzin,2TBDMS,isomer #10CC(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=C3C2=O)C=C14990.4Semi standard non polar33892256
6''-O-Malonyldaidzin,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O4953.2Semi standard non polar33892256
6''-O-Malonyldaidzin,2TBDMS,isomer #3CC(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=C3C2=O)C=C14988.0Semi standard non polar33892256
6''-O-Malonyldaidzin,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1C(OC2=CC=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)C5026.8Semi standard non polar33892256
6''-O-Malonyldaidzin,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C4941.7Semi standard non polar33892256
6''-O-Malonyldaidzin,2TBDMS,isomer #6CC(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=C3C2=O)C=C14990.5Semi standard non polar33892256
6''-O-Malonyldaidzin,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C1O5050.6Semi standard non polar33892256
6''-O-Malonyldaidzin,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)=COC3=C2)C(O)C(O)C1O4965.7Semi standard non polar33892256
6''-O-Malonyldaidzin,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O4943.7Semi standard non polar33892256
6''-O-Malonyldaidzin,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC=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)C5079.6Semi standard non polar33892256
6''-O-Malonyldaidzin,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC=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)C1O5082.9Semi standard non polar33892256
6''-O-Malonyldaidzin,3TBDMS,isomer #2CC(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=C3C2=O)C=C15145.7Semi standard non polar33892256
6''-O-Malonyldaidzin,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=CC=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)C5162.6Semi standard non polar33892256
6''-O-Malonyldaidzin,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC=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)C1O5096.3Semi standard non polar33892256
6''-O-Malonyldaidzin,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC=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)C1O5072.7Semi standard non polar33892256
6''-O-Malonyldaidzin,3TBDMS,isomer #6CC(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=C3C2=O)C=C15135.6Semi standard non polar33892256
6''-O-Malonyldaidzin,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC=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)C5096.1Semi standard non polar33892256
6''-O-Malonyldaidzin,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC=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)C5097.5Semi standard non polar33892256
6''-O-Malonyldaidzin,3TBDMS,isomer #9CC(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=C3C2=O)C=C15148.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 6''-O-Malonyldaidzin GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-9343400000-97477528988a81dddcff2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6''-O-Malonyldaidzin GC-MS (2 TMS) - 70eV, Positivesplash10-001i-8395067000-babebfebac0c789da6b52017-10-06Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 6''-O-Malonyldaidzin 6V, Positive-QTOFsplash10-0a4i-0090010000-a11afdaa1e673b20f8022021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 6''-O-Malonyldaidzin 6V, Positive-QTOFsplash10-0a4i-0090010000-4900226133f36dd86f172021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 6''-O-Malonyldaidzin 6V, Positive-QTOFsplash10-0a4i-0090020000-78f15e1e6f485a45dff52021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6''-O-Malonyldaidzin 10V, Positive-QTOFsplash10-0a4r-2082910000-5d560489e0332ad867c22015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6''-O-Malonyldaidzin 20V, Positive-QTOFsplash10-0a4i-1090100000-9154727af2df073b90582015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6''-O-Malonyldaidzin 40V, Positive-QTOFsplash10-0a6r-3390000000-a0769aacd0f6181993252015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6''-O-Malonyldaidzin 10V, Negative-QTOFsplash10-0udi-9761640000-56dbcb2e7347bdee5f682015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6''-O-Malonyldaidzin 20V, Negative-QTOFsplash10-0udi-8491200000-fbb0fcfbee3bb5b4f3622015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6''-O-Malonyldaidzin 40V, Negative-QTOFsplash10-0udi-6590000000-dfccb2e26ccce06e6f5e2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6''-O-Malonyldaidzin 10V, Negative-QTOFsplash10-0udi-0390400000-f20abd9d2ecf6aeb1adb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6''-O-Malonyldaidzin 20V, Negative-QTOFsplash10-0udi-4092200000-c8a7f9ce4d380ac7490c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6''-O-Malonyldaidzin 40V, Negative-QTOFsplash10-0006-9040000000-7638fd9bf3ec0959fca82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6''-O-Malonyldaidzin 10V, Positive-QTOFsplash10-0a4i-0090020000-8800a1caf291ecc178832021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6''-O-Malonyldaidzin 20V, Positive-QTOFsplash10-0a4i-0498100000-4010083b068d644ecb122021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6''-O-Malonyldaidzin 40V, Positive-QTOFsplash10-0a4i-8293200000-4db16cc25c264a7a3bf12021-09-22Wishart 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 IDFDB021174
KNApSAcK IDC00019384
Chemspider IDNot Available
KEGG Compound IDC16191
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14500869
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1681051
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.. .