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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 IDHMDB0029528
Secondary Accession Numbers
  • HMDB29528
Metabolite Identification
Common Name6''-O-Acetylgenistin
Description6''-O-Acetylgenistin 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''-O-Acetylgenistin 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 tofu, miso, and soy milk. 6''-O-Acetylgenistin has also been detected, but not quantified in, pulses and soy sauce. This could make 6''-O-acetylgenistin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 6''-O-Acetylgenistin.
Structure
Data?1582753432
Synonyms
ValueSource
6"-O-acetylgenistinHMDB
6'-O-AcetylgenistinHMDB
6-O-AcetylgenistinHMDB
Genistin 6''-O-acetateHMDB
(3,4,5-Trihydroxy-6-{[5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methyl acetic acidGenerator
Chemical FormulaC23H22O11
Average Molecular Weight474.418
Monoisotopic Molecular Weight474.116211528
IUPAC Name(3,4,5-trihydroxy-6-{[5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methyl acetate
Traditional Name(3,4,5-trihydroxy-6-{[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}oxan-2-yl)methyl acetate
CAS Registry Number73566-30-0
SMILES
CC(=O)OCC1OC(OC2=CC(O)=C3C(OC=C(C3=O)C3=CC=C(O)C=C3)=C2)C(O)C(O)C1O
InChI Identifier
InChI=1S/C23H22O11/c1-10(24)31-9-17-20(28)21(29)22(30)23(34-17)33-13-6-15(26)18-16(7-13)32-8-14(19(18)27)11-2-4-12(25)5-3-11/h2-8,17,20-23,25-26,28-30H,9H2,1H3
InChI KeyDXWGBJJLEDQBKS-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
  • Oxane
  • Benzenoid
  • Monosaccharide
  • Vinylogous acid
  • Heteroaromatic compound
  • Secondary alcohol
  • Carboxylic acid ester
  • Polyol
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Acetal
  • Carboxylic acid derivative
  • Organooxygen compound
  • Alcohol
  • Carbonyl group
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

Source

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point185 - 186 °CNot Available
Boiling Point772.10 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility162.3 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.126 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.48 g/LALOGPS
logP1.25ALOGPS
logP1.25ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)7.27ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area172.21 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity112.98 m³·mol⁻¹ChemAxon
Polarizability46.22 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+204.74630932474
DeepCCS[M-H]-202.35130932474
DeepCCS[M-2H]-235.29230932474
DeepCCS[M+Na]+210.65930932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
6''-O-AcetylgenistinCC(=O)OCC1OC(OC2=CC(O)=C3C(OC=C(C3=O)C3=CC=C(O)C=C3)=C2)C(O)C(O)C1O5692.3Standard polar33892256
6''-O-AcetylgenistinCC(=O)OCC1OC(OC2=CC(O)=C3C(OC=C(C3=O)C3=CC=C(O)C=C3)=C2)C(O)C(O)C1O3959.2Standard non polar33892256
6''-O-AcetylgenistinCC(=O)OCC1OC(OC2=CC(O)=C3C(OC=C(C3=O)C3=CC=C(O)C=C3)=C2)C(O)C(O)C1O4506.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
6''-O-Acetylgenistin,1TMS,isomer #1CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O)C1O4307.3Semi standard non polar33892256
6''-O-Acetylgenistin,1TMS,isomer #2CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O)C(O)C1O4308.0Semi standard non polar33892256
6''-O-Acetylgenistin,1TMS,isomer #3CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O4333.9Semi standard non polar33892256
6''-O-Acetylgenistin,1TMS,isomer #4CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O4333.3Semi standard non polar33892256
6''-O-Acetylgenistin,1TMS,isomer #5CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O)C1O[Si](C)(C)C4323.8Semi standard non polar33892256
6''-O-Acetylgenistin,2TMS,isomer #1CC(=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)C1O4184.9Semi standard non polar33892256
6''-O-Acetylgenistin,2TMS,isomer #10CC(=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)C4230.0Semi standard non polar33892256
6''-O-Acetylgenistin,2TMS,isomer #2CC(=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)C1O4168.3Semi standard non polar33892256
6''-O-Acetylgenistin,2TMS,isomer #3CC(=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)C1O4154.2Semi standard non polar33892256
6''-O-Acetylgenistin,2TMS,isomer #4CC(=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)C4153.6Semi standard non polar33892256
6''-O-Acetylgenistin,2TMS,isomer #5CC(=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)C1O4187.0Semi standard non polar33892256
6''-O-Acetylgenistin,2TMS,isomer #6CC(=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)C1O4165.6Semi standard non polar33892256
6''-O-Acetylgenistin,2TMS,isomer #7CC(=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)C4173.1Semi standard non polar33892256
6''-O-Acetylgenistin,2TMS,isomer #8CC(=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)C1O4228.9Semi standard non polar33892256
6''-O-Acetylgenistin,2TMS,isomer #9CC(=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)C4253.0Semi standard non polar33892256
6''-O-Acetylgenistin,3TMS,isomer #1CC(=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)C1O4092.0Semi standard non polar33892256
6''-O-Acetylgenistin,3TMS,isomer #10CC(=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)C4188.4Semi standard non polar33892256
6''-O-Acetylgenistin,3TMS,isomer #2CC(=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)C1O4082.6Semi standard non polar33892256
6''-O-Acetylgenistin,3TMS,isomer #3CC(=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)C4091.9Semi standard non polar33892256
6''-O-Acetylgenistin,3TMS,isomer #4CC(=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)C1O4090.5Semi standard non polar33892256
6''-O-Acetylgenistin,3TMS,isomer #5CC(=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)C4117.8Semi standard non polar33892256
6''-O-Acetylgenistin,3TMS,isomer #6CC(=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)C4085.5Semi standard non polar33892256
6''-O-Acetylgenistin,3TMS,isomer #7CC(=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)C1O4116.2Semi standard non polar33892256
6''-O-Acetylgenistin,3TMS,isomer #8CC(=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)C4134.9Semi standard non polar33892256
6''-O-Acetylgenistin,3TMS,isomer #9CC(=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)C4111.4Semi standard non polar33892256
6''-O-Acetylgenistin,4TMS,isomer #1CC(=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)C1O4045.8Semi standard non polar33892256
6''-O-Acetylgenistin,4TMS,isomer #2CC(=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)C4071.9Semi standard non polar33892256
6''-O-Acetylgenistin,4TMS,isomer #3CC(=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)C4039.7Semi standard non polar33892256
6''-O-Acetylgenistin,4TMS,isomer #4CC(=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)C4074.4Semi standard non polar33892256
6''-O-Acetylgenistin,4TMS,isomer #5CC(=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)C4119.3Semi standard non polar33892256
6''-O-Acetylgenistin,5TMS,isomer #1CC(=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)C1O[Si](C)(C)C4034.3Semi standard non polar33892256
6''-O-Acetylgenistin,1TBDMS,isomer #1CC(=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)C1O4535.6Semi standard non polar33892256
6''-O-Acetylgenistin,1TBDMS,isomer #2CC(=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)C1O4551.5Semi standard non polar33892256
6''-O-Acetylgenistin,1TBDMS,isomer #3CC(=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)C1O4610.6Semi standard non polar33892256
6''-O-Acetylgenistin,1TBDMS,isomer #4CC(=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)C1O4606.1Semi standard non polar33892256
6''-O-Acetylgenistin,1TBDMS,isomer #5CC(=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)C4595.2Semi standard non polar33892256
6''-O-Acetylgenistin,2TBDMS,isomer #1CC(=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)C1O4688.8Semi standard non polar33892256
6''-O-Acetylgenistin,2TBDMS,isomer #10CC(=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)C4699.5Semi standard non polar33892256
6''-O-Acetylgenistin,2TBDMS,isomer #2CC(=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)C1O4653.0Semi standard non polar33892256
6''-O-Acetylgenistin,2TBDMS,isomer #3CC(=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)C1O4646.4Semi standard non polar33892256
6''-O-Acetylgenistin,2TBDMS,isomer #4CC(=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)C4648.4Semi standard non polar33892256
6''-O-Acetylgenistin,2TBDMS,isomer #5CC(=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)C1O4680.7Semi standard non polar33892256
6''-O-Acetylgenistin,2TBDMS,isomer #6CC(=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)C1O4672.8Semi standard non polar33892256
6''-O-Acetylgenistin,2TBDMS,isomer #7CC(=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)C4671.2Semi standard non polar33892256
6''-O-Acetylgenistin,2TBDMS,isomer #8CC(=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)C1O4694.2Semi standard non polar33892256
6''-O-Acetylgenistin,2TBDMS,isomer #9CC(=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)C4720.0Semi standard non polar33892256
6''-O-Acetylgenistin,3TBDMS,isomer #1CC(=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[Si](C)(C)C(C)(C)C)C(O)C1O4791.9Semi standard non polar33892256
6''-O-Acetylgenistin,3TBDMS,isomer #10CC(=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)C1O[Si](C)(C)C(C)(C)C4817.0Semi standard non polar33892256
6''-O-Acetylgenistin,3TBDMS,isomer #2CC(=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[Si](C)(C)C(C)(C)C)C1O4800.1Semi standard non polar33892256
6''-O-Acetylgenistin,3TBDMS,isomer #3CC(=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)C1O[Si](C)(C)C(C)(C)C4811.4Semi standard non polar33892256
6''-O-Acetylgenistin,3TBDMS,isomer #4CC(=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[Si](C)(C)C(C)(C)C)C1O4752.9Semi standard non polar33892256
6''-O-Acetylgenistin,3TBDMS,isomer #5CC(=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)C1O[Si](C)(C)C(C)(C)C4780.3Semi standard non polar33892256
6''-O-Acetylgenistin,3TBDMS,isomer #6CC(=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)C1O[Si](C)(C)C(C)(C)C4758.9Semi standard non polar33892256
6''-O-Acetylgenistin,3TBDMS,isomer #7CC(=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[Si](C)(C)C(C)(C)C)C1O4786.4Semi standard non polar33892256
6''-O-Acetylgenistin,3TBDMS,isomer #8CC(=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)C1O[Si](C)(C)C(C)(C)C4804.2Semi standard non polar33892256
6''-O-Acetylgenistin,3TBDMS,isomer #9CC(=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)C1O[Si](C)(C)C(C)(C)C4785.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 6''-O-Acetylgenistin GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-7420900000-399a71205fed850564ae2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6''-O-Acetylgenistin GC-MS (3 TMS) - 70eV, Positivesplash10-00b9-3011109000-ddbd2141b60ef4377b382017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6''-O-Acetylgenistin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6''-O-Acetylgenistin 10V, Positive-QTOFsplash10-00di-1090800000-10a4e5d5b1465d78b93f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6''-O-Acetylgenistin 20V, Positive-QTOFsplash10-00di-0090100000-d77e656717aa9832caaf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6''-O-Acetylgenistin 40V, Positive-QTOFsplash10-00dl-3290000000-7607b39523fdee892d232016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6''-O-Acetylgenistin 10V, Negative-QTOFsplash10-0avi-9140600000-74df749bf00668a5fd312016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6''-O-Acetylgenistin 20V, Negative-QTOFsplash10-0aor-9070100000-53ea2181f3aac4092c1e2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6''-O-Acetylgenistin 40V, Negative-QTOFsplash10-066r-7190000000-6f1261b04e21d9e7afd42016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6''-O-Acetylgenistin 10V, Negative-QTOFsplash10-01b9-1060900000-ec3adce1103d1249e6542021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6''-O-Acetylgenistin 20V, Negative-QTOFsplash10-066r-4092400000-4a834e497df60e75124e2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6''-O-Acetylgenistin 40V, Negative-QTOFsplash10-016r-2290000000-52035863609d1d03d5c32021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6''-O-Acetylgenistin 10V, Positive-QTOFsplash10-00di-0090400000-05977e9145fe414405092021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6''-O-Acetylgenistin 20V, Positive-QTOFsplash10-00di-0090000000-aefaeb48a9aa9d9d22e32021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6''-O-Acetylgenistin 40V, Positive-QTOFsplash10-00di-7391200000-d7c197fc117eedacf5212021-09-25Wishart 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 IDFDB000669
KNApSAcK IDC00010104
Chemspider ID11317869
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22288010
PDB IDNot Available
ChEBI ID142249
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1681031
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.. .