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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:44:19 UTC
Update Date2022-03-07 02:56:10 UTC
HMDB IDHMDB0039323
Secondary Accession Numbers
  • HMDB39323
Metabolite Identification
Common Name6''-O-Malonylglycitin
Description6''-O-Malonylglycitin belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. 6''-O-Malonylglycitin 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 soy milk, other soy product, and miso. 6''-O-Malonylglycitin has also been detected, but not quantified in, pulses and soy sauce. This could make 6''-O-malonylglycitin a potential biomarker for the consumption of these foods. 6''-O-Malonylglycitin is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on 6''-O-Malonylglycitin.
Structure
Data?1563863354
Synonyms
ValueSource
6''-O-MalonylglycitinChEBI
Chemical FormulaC25H24O13
Average Molecular Weight532.4503
Monoisotopic Molecular Weight532.121690854
IUPAC Name3-oxo-3-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methoxy}propanoic acid
Traditional Namemalonylglycitin
CAS Registry Number137705-39-6
SMILES
COC1=CC2=C(OC=C(C2=O)C2=CC=C(O)C=C2)C=C1O[C@@H]1O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]1O
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)/t18-,22-,23+,24-,25-/m1/s1
InChI KeyOWMHCYFEIJPHFB-GOZZSVHWSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavonoid glycosides
Direct ParentFlavonoid-3-O-glycosides
Alternative Parents
Substituents
  • Flavonoid-3-o-glycoside
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Flavone
  • Hydroxyflavonoid
  • Phenolic glycoside
  • Chromone
  • Glycosyl compound
  • O-glycosyl compound
  • Benzopyran
  • 1-benzopyran
  • Phenoxy compound
  • Phenol ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Pyranone
  • Oxane
  • Benzenoid
  • Monosaccharide
  • Pyran
  • Monocyclic benzene moiety
  • Vinylogous acid
  • Heteroaromatic compound
  • Secondary alcohol
  • Acetal
  • Polyol
  • Organoheterocyclic compound
  • Oxacycle
  • Organooxygen compound
  • Organic oxygen compound
  • Alcohol
  • Organic oxide
  • Hydrocarbon derivative
  • 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 Point162 °CNot Available
Boiling Point863.21 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility1133 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.475 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.31 g/LALOGPS
logP0.84ALOGPS
logP0.64ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)3.35ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area198.51 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity123.81 m³·mol⁻¹ChemAxon
Polarizability51.41 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]+220.95231661259
DarkChem[M-H]-215.23631661259
DeepCCS[M+H]+206.99630932474
DeepCCS[M-H]-204.89530932474
DeepCCS[M-2H]-238.13430932474
DeepCCS[M+Na]+212.74930932474
AllCCS[M+H]+218.232859911
AllCCS[M+H-H2O]+216.632859911
AllCCS[M+NH4]+219.732859911
AllCCS[M+Na]+220.232859911
AllCCS[M-H]-214.632859911
AllCCS[M+Na-2H]-216.032859911
AllCCS[M+HCOO]-217.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
6''-O-MalonylglycitinCOC1=CC2=C(OC=C(C2=O)C2=CC=C(O)C=C2)C=C1O[C@@H]1O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]1O6244.5Standard polar33892256
6''-O-MalonylglycitinCOC1=CC2=C(OC=C(C2=O)C2=CC=C(O)C=C2)C=C1O[C@@H]1O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]1O4084.4Standard non polar33892256
6''-O-MalonylglycitinCOC1=CC2=C(OC=C(C2=O)C2=CC=C(O)C=C2)C=C1O[C@@H]1O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]1O5023.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
6''-O-Malonylglycitin,1TMS,isomer #1COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1O)OC=C(C1=CC=C(O[Si](C)(C)C)C=C1)C2=O4544.2Semi standard non polar33892256
6''-O-Malonylglycitin,1TMS,isomer #2COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)OC=C(C1=CC=C(O)C=C1)C2=O4504.7Semi standard non polar33892256
6''-O-Malonylglycitin,1TMS,isomer #3COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)OC=C(C1=CC=C(O)C=C1)C2=O4540.8Semi standard non polar33892256
6''-O-Malonylglycitin,1TMS,isomer #4COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)OC=C(C1=CC=C(O)C=C1)C2=O4510.7Semi standard non polar33892256
6''-O-Malonylglycitin,1TMS,isomer #5COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)OC=C(C1=CC=C(O)C=C1)C2=O4543.0Semi standard non polar33892256
6''-O-Malonylglycitin,2TMS,isomer #1COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)OC=C(C1=CC=C(O[Si](C)(C)C)C=C1)C2=O4400.9Semi standard non polar33892256
6''-O-Malonylglycitin,2TMS,isomer #10COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)OC=C(C1=CC=C(O)C=C1)C2=O4426.3Semi standard non polar33892256
6''-O-Malonylglycitin,2TMS,isomer #2COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)OC=C(C1=CC=C(O[Si](C)(C)C)C=C1)C2=O4441.4Semi standard non polar33892256
6''-O-Malonylglycitin,2TMS,isomer #3COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)OC=C(C1=CC=C(O[Si](C)(C)C)C=C1)C2=O4408.4Semi standard non polar33892256
6''-O-Malonylglycitin,2TMS,isomer #4COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)OC=C(C1=CC=C(O[Si](C)(C)C)C=C1)C2=O4441.0Semi standard non polar33892256
6''-O-Malonylglycitin,2TMS,isomer #5COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)OC=C(C1=CC=C(O)C=C1)C2=O4394.9Semi standard non polar33892256
6''-O-Malonylglycitin,2TMS,isomer #6COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)OC=C(C1=CC=C(O)C=C1)C2=O4357.1Semi standard non polar33892256
6''-O-Malonylglycitin,2TMS,isomer #7COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)OC=C(C1=CC=C(O)C=C1)C2=O4395.3Semi standard non polar33892256
6''-O-Malonylglycitin,2TMS,isomer #8COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)OC=C(C1=CC=C(O)C=C1)C2=O4430.5Semi standard non polar33892256
6''-O-Malonylglycitin,2TMS,isomer #9COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)OC=C(C1=CC=C(O)C=C1)C2=O4445.9Semi standard non polar33892256
6''-O-Malonylglycitin,3TMS,isomer #1COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)OC=C(C1=CC=C(O[Si](C)(C)C)C=C1)C2=O4348.2Semi standard non polar33892256
6''-O-Malonylglycitin,3TMS,isomer #10COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)OC=C(C1=CC=C(O)C=C1)C2=O4411.6Semi standard non polar33892256
6''-O-Malonylglycitin,3TMS,isomer #2COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)OC=C(C1=CC=C(O[Si](C)(C)C)C=C1)C2=O4325.5Semi standard non polar33892256
6''-O-Malonylglycitin,3TMS,isomer #3COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)OC=C(C1=CC=C(O[Si](C)(C)C)C=C1)C2=O4340.5Semi standard non polar33892256
6''-O-Malonylglycitin,3TMS,isomer #4COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)OC=C(C1=CC=C(O[Si](C)(C)C)C=C1)C2=O4366.2Semi standard non polar33892256
6''-O-Malonylglycitin,3TMS,isomer #5COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)OC=C(C1=CC=C(O[Si](C)(C)C)C=C1)C2=O4372.4Semi standard non polar33892256
6''-O-Malonylglycitin,3TMS,isomer #6COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)OC=C(C1=CC=C(O[Si](C)(C)C)C=C1)C2=O4354.6Semi standard non polar33892256
6''-O-Malonylglycitin,3TMS,isomer #7COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)OC=C(C1=CC=C(O)C=C1)C2=O4317.9Semi standard non polar33892256
6''-O-Malonylglycitin,3TMS,isomer #8COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)OC=C(C1=CC=C(O)C=C1)C2=O4328.5Semi standard non polar33892256
6''-O-Malonylglycitin,3TMS,isomer #9COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)OC=C(C1=CC=C(O)C=C1)C2=O4308.9Semi standard non polar33892256
6''-O-Malonylglycitin,4TMS,isomer #1COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)OC=C(C1=CC=C(O[Si](C)(C)C)C=C1)C2=O4322.1Semi standard non polar33892256
6''-O-Malonylglycitin,4TMS,isomer #2COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)OC=C(C1=CC=C(O[Si](C)(C)C)C=C1)C2=O4311.2Semi standard non polar33892256
6''-O-Malonylglycitin,4TMS,isomer #3COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)OC=C(C1=CC=C(O[Si](C)(C)C)C=C1)C2=O4304.8Semi standard non polar33892256
6''-O-Malonylglycitin,4TMS,isomer #4COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)OC=C(C1=CC=C(O[Si](C)(C)C)C=C1)C2=O4368.0Semi standard non polar33892256
6''-O-Malonylglycitin,4TMS,isomer #5COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)OC=C(C1=CC=C(O)C=C1)C2=O4302.8Semi standard non polar33892256
6''-O-Malonylglycitin,5TMS,isomer #1COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)OC=C(C1=CC=C(O[Si](C)(C)C)C=C1)C2=O4314.2Semi standard non polar33892256
6''-O-Malonylglycitin,1TBDMS,isomer #1COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1O)OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C2=O4814.4Semi standard non polar33892256
6''-O-Malonylglycitin,1TBDMS,isomer #2COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)OC=C(C1=CC=C(O)C=C1)C2=O4795.9Semi standard non polar33892256
6''-O-Malonylglycitin,1TBDMS,isomer #3COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)OC=C(C1=CC=C(O)C=C1)C2=O4789.2Semi standard non polar33892256
6''-O-Malonylglycitin,1TBDMS,isomer #4COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)OC=C(C1=CC=C(O)C=C1)C2=O4758.8Semi standard non polar33892256
6''-O-Malonylglycitin,1TBDMS,isomer #5COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)OC=C(C1=CC=C(O)C=C1)C2=O4795.4Semi standard non polar33892256
6''-O-Malonylglycitin,2TBDMS,isomer #1COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C2=O4950.2Semi standard non polar33892256
6''-O-Malonylglycitin,2TBDMS,isomer #10COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)OC=C(C1=CC=C(O)C=C1)C2=O4877.2Semi standard non polar33892256
6''-O-Malonylglycitin,2TBDMS,isomer #2COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C2=O4945.0Semi standard non polar33892256
6''-O-Malonylglycitin,2TBDMS,isomer #3COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C2=O4932.1Semi standard non polar33892256
6''-O-Malonylglycitin,2TBDMS,isomer #4COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C2=O4937.2Semi standard non polar33892256
6''-O-Malonylglycitin,2TBDMS,isomer #5COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)OC=C(C1=CC=C(O)C=C1)C2=O4905.1Semi standard non polar33892256
6''-O-Malonylglycitin,2TBDMS,isomer #6COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)OC=C(C1=CC=C(O)C=C1)C2=O4879.2Semi standard non polar33892256
6''-O-Malonylglycitin,2TBDMS,isomer #7COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)OC=C(C1=CC=C(O)C=C1)C2=O4901.1Semi standard non polar33892256
6''-O-Malonylglycitin,2TBDMS,isomer #8COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)OC=C(C1=CC=C(O)C=C1)C2=O4876.6Semi standard non polar33892256
6''-O-Malonylglycitin,2TBDMS,isomer #9COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)OC=C(C1=CC=C(O)C=C1)C2=O4884.6Semi standard non polar33892256
6''-O-Malonylglycitin,3TBDMS,isomer #1COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C2=O5094.7Semi standard non polar33892256
6''-O-Malonylglycitin,3TBDMS,isomer #10COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)OC=C(C1=CC=C(O)C=C1)C2=O5016.1Semi standard non polar33892256
6''-O-Malonylglycitin,3TBDMS,isomer #2COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C2=O5080.6Semi standard non polar33892256
6''-O-Malonylglycitin,3TBDMS,isomer #3COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C2=O5096.5Semi standard non polar33892256
6''-O-Malonylglycitin,3TBDMS,isomer #4COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C2=O5088.9Semi standard non polar33892256
6''-O-Malonylglycitin,3TBDMS,isomer #5COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C2=O5096.4Semi standard non polar33892256
6''-O-Malonylglycitin,3TBDMS,isomer #6COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C2=O5074.1Semi standard non polar33892256
6''-O-Malonylglycitin,3TBDMS,isomer #7COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)OC=C(C1=CC=C(O)C=C1)C2=O5017.9Semi standard non polar33892256
6''-O-Malonylglycitin,3TBDMS,isomer #8COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)OC=C(C1=CC=C(O)C=C1)C2=O5028.8Semi standard non polar33892256
6''-O-Malonylglycitin,3TBDMS,isomer #9COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)OC=C(C1=CC=C(O)C=C1)C2=O5005.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 6''-O-Malonylglycitin GC-MS (Non-derivatized) - 70eV, Positivesplash10-00kr-9332350000-01a7a9fecf3203382f8e2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6''-O-Malonylglycitin GC-MS (2 TMS) - 70eV, Positivesplash10-08mr-7232319000-99c7f66fd1dc7b83afe82017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6''-O-Malonylglycitin GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6''-O-Malonylglycitin GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6''-O-Malonylglycitin GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6''-O-Malonylglycitin GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6''-O-Malonylglycitin GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6''-O-Malonylglycitin GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6''-O-Malonylglycitin GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6''-O-Malonylglycitin GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6''-O-Malonylglycitin GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6''-O-Malonylglycitin GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6''-O-Malonylglycitin GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6''-O-Malonylglycitin GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6''-O-Malonylglycitin GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6''-O-Malonylglycitin GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6''-O-Malonylglycitin GC-MS (TMS_3_1) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6''-O-Malonylglycitin GC-MS (TMS_3_2) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6''-O-Malonylglycitin GC-MS (TMS_3_3) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6''-O-Malonylglycitin GC-MS (TMS_3_4) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6''-O-Malonylglycitin GC-MS (TMS_3_5) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6''-O-Malonylglycitin GC-MS (TMS_3_6) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6''-O-Malonylglycitin GC-MS (TMS_3_7) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6''-O-Malonylglycitin GC-MS (TMS_3_8) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6''-O-Malonylglycitin GC-MS (TMS_3_9) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6''-O-Malonylglycitin 10V, Positive-QTOFsplash10-000i-3090560000-072ac0e6a714313153602016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6''-O-Malonylglycitin 20V, Positive-QTOFsplash10-000i-1090100000-271fa9bef80c1fbecf012016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6''-O-Malonylglycitin 40V, Positive-QTOFsplash10-00kr-2290000000-20e77cee693f9fe090662016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6''-O-Malonylglycitin 10V, Negative-QTOFsplash10-001i-9760560000-1f8a255331c5a40aaec02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6''-O-Malonylglycitin 20V, Negative-QTOFsplash10-0f89-7590310000-2c356520bdc77a3ac9332016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6''-O-Malonylglycitin 40V, Negative-QTOFsplash10-0fsi-4290000000-ed280f88f22345ed1f832016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6''-O-Malonylglycitin 10V, Negative-QTOFsplash10-055k-1020910000-31f48933da1f928a06542021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6''-O-Malonylglycitin 20V, Negative-QTOFsplash10-057l-5140900000-b4fbab78f9e9fba36f1c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6''-O-Malonylglycitin 40V, Negative-QTOFsplash10-00kf-9180010000-af4d4cabf25497d04fcf2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6''-O-Malonylglycitin 10V, Positive-QTOFsplash10-000i-0090030000-46d3d8b3f298dafa8f1d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6''-O-Malonylglycitin 20V, Positive-QTOFsplash10-000i-0191000000-29c4e4e77011cec41fa82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6''-O-Malonylglycitin 40V, Positive-QTOFsplash10-000l-9572000000-ffaf2617d866d7beba2a2021-09-22Wishart 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 ID408
FooDB IDFDB018876
KNApSAcK IDNot Available
Chemspider ID30777345
KEGG Compound IDC16197
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound23724657
PDB IDNot Available
ChEBI ID80374
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1681071
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.. .