Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:14:53 UTC
Update Date2022-03-07 02:55:59 UTC
HMDB IDHMDB0038900
Secondary Accession Numbers
  • HMDB38900
Metabolite Identification
Common Name2,3-Dehydrokievitol
Description2,3-Dehydrokievitol belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom. Thus, 2,3-dehydrokievitol is considered to be a flavonoid. 2,3-Dehydrokievitol has been detected, but not quantified in, lima beans (Phaseolus lunatus) and pulses. This could make 2,3-dehydrokievitol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,3-Dehydrokievitol.
Structure
Data?1563863277
Synonyms
ValueSource
2',4',5,7-Tetrahydroxy-8-(4-hydroxy-3-methyl-2-butenyl)isoflavoneHMDB
Chemical FormulaC20H18O7
Average Molecular Weight370.3527
Monoisotopic Molecular Weight370.10525293
IUPAC Name3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]-4H-chromen-4-one
Traditional Name2,3-dehydrokievitol
CAS Registry Number104363-17-9
SMILES
C\C(CO)=C/CC1=C2OC=C(C(=O)C2=C(O)C=C1O)C1=C(O)C=C(O)C=C1
InChI Identifier
InChI=1S/C20H18O7/c1-10(8-21)2-4-13-16(24)7-17(25)18-19(26)14(9-27-20(13)18)12-5-3-11(22)6-15(12)23/h2-3,5-7,9,21-25H,4,8H2,1H3/b10-2+
InChI KeyUFCGXNZEVGKUQA-WTDSWWLTSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassIsoflavonoids
Sub ClassIsoflav-2-enes
Direct ParentIsoflavones
Alternative Parents
Substituents
  • Isoflavone
  • Hydroxyisoflavonoid
  • Chromone
  • 1-benzopyran
  • Benzopyran
  • Resorcinol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Pyranone
  • 1-hydroxy-4-unsubstituted benzenoid
  • Benzenoid
  • Pyran
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Vinylogous acid
  • Oxacycle
  • Organoheterocyclic compound
  • Alcohol
  • Organooxygen compound
  • Primary alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility95.68 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.026 g/LALOGPS
logP2.7ALOGPS
logP3.22ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)6.41ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area127.45 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity99.68 m³·mol⁻¹ChemAxon
Polarizability37.85 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+192.78630932474
DeepCCS[M-H]-190.42830932474
DeepCCS[M-2H]-224.51530932474
DeepCCS[M+Na]+199.74430932474
AllCCS[M+H]+188.132859911
AllCCS[M+H-H2O]+185.032859911
AllCCS[M+NH4]+190.932859911
AllCCS[M+Na]+191.732859911
AllCCS[M-H]-187.232859911
AllCCS[M+Na-2H]-187.032859911
AllCCS[M+HCOO]-187.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,3-DehydrokievitolC\C(CO)=C/CC1=C2OC=C(C(=O)C2=C(O)C=C1O)C1=C(O)C=C(O)C=C15328.8Standard polar33892256
2,3-DehydrokievitolC\C(CO)=C/CC1=C2OC=C(C(=O)C2=C(O)C=C1O)C1=C(O)C=C(O)C=C13322.4Standard non polar33892256
2,3-DehydrokievitolC\C(CO)=C/CC1=C2OC=C(C(=O)C2=C(O)C=C1O)C1=C(O)C=C(O)C=C13734.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,3-Dehydrokievitol,1TMS,isomer #1C/C(=C\CC1=C(O)C=C(O)C2=C1OC=C(C1=CC=C(O)C=C1O)C2=O)CO[Si](C)(C)C3624.4Semi standard non polar33892256
2,3-Dehydrokievitol,1TMS,isomer #2C/C(=C\CC1=C(O)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(O)C=C1O)C2=O)CO3595.2Semi standard non polar33892256
2,3-Dehydrokievitol,1TMS,isomer #3C/C(=C\CC1=C(O[Si](C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(O)C=C1O)C2=O)CO3592.5Semi standard non polar33892256
2,3-Dehydrokievitol,1TMS,isomer #4C/C(=C\CC1=C(O)C=C(O)C2=C1OC=C(C1=CC=C(O)C=C1O[Si](C)(C)C)C2=O)CO3564.3Semi standard non polar33892256
2,3-Dehydrokievitol,1TMS,isomer #5C/C(=C\CC1=C(O)C=C(O)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C)C=C1O)C2=O)CO3594.7Semi standard non polar33892256
2,3-Dehydrokievitol,2TMS,isomer #1C/C(=C\CC1=C(O[Si](C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(O)C=C1O)C2=O)CO[Si](C)(C)C3508.0Semi standard non polar33892256
2,3-Dehydrokievitol,2TMS,isomer #10C/C(=C\CC1=C(O)C=C(O)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)C2=O)CO3469.5Semi standard non polar33892256
2,3-Dehydrokievitol,2TMS,isomer #2C/C(=C\CC1=C(O)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(O)C=C1O)C2=O)CO[Si](C)(C)C3512.5Semi standard non polar33892256
2,3-Dehydrokievitol,2TMS,isomer #3C/C(=C\CC1=C(O)C=C(O)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C)C=C1O)C2=O)CO[Si](C)(C)C3496.6Semi standard non polar33892256
2,3-Dehydrokievitol,2TMS,isomer #4C/C(=C\CC1=C(O)C=C(O)C2=C1OC=C(C1=CC=C(O)C=C1O[Si](C)(C)C)C2=O)CO[Si](C)(C)C3494.8Semi standard non polar33892256
2,3-Dehydrokievitol,2TMS,isomer #5C/C(=C\CC1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(O)C=C1O)C2=O)CO3484.9Semi standard non polar33892256
2,3-Dehydrokievitol,2TMS,isomer #6C/C(=C\CC1=C(O)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C)C=C1O)C2=O)CO3475.1Semi standard non polar33892256
2,3-Dehydrokievitol,2TMS,isomer #7C/C(=C\CC1=C(O)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(O)C=C1O[Si](C)(C)C)C2=O)CO3474.9Semi standard non polar33892256
2,3-Dehydrokievitol,2TMS,isomer #8C/C(=C\CC1=C(O[Si](C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C)C=C1O)C2=O)CO3465.3Semi standard non polar33892256
2,3-Dehydrokievitol,2TMS,isomer #9C/C(=C\CC1=C(O[Si](C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(O)C=C1O[Si](C)(C)C)C2=O)CO3467.7Semi standard non polar33892256
2,3-Dehydrokievitol,3TMS,isomer #1C/C(=C\CC1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(O)C=C1O)C2=O)CO[Si](C)(C)C3418.7Semi standard non polar33892256
2,3-Dehydrokievitol,3TMS,isomer #10C/C(=C\CC1=C(O[Si](C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)C2=O)CO3392.0Semi standard non polar33892256
2,3-Dehydrokievitol,3TMS,isomer #2C/C(=C\CC1=C(O[Si](C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C)C=C1O)C2=O)CO[Si](C)(C)C3403.5Semi standard non polar33892256
2,3-Dehydrokievitol,3TMS,isomer #3C/C(=C\CC1=C(O[Si](C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(O)C=C1O[Si](C)(C)C)C2=O)CO[Si](C)(C)C3399.4Semi standard non polar33892256
2,3-Dehydrokievitol,3TMS,isomer #4C/C(=C\CC1=C(O)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C)C=C1O)C2=O)CO[Si](C)(C)C3421.9Semi standard non polar33892256
2,3-Dehydrokievitol,3TMS,isomer #5C/C(=C\CC1=C(O)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(O)C=C1O[Si](C)(C)C)C2=O)CO[Si](C)(C)C3410.3Semi standard non polar33892256
2,3-Dehydrokievitol,3TMS,isomer #6C/C(=C\CC1=C(O)C=C(O)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)C2=O)CO[Si](C)(C)C3410.2Semi standard non polar33892256
2,3-Dehydrokievitol,3TMS,isomer #7C/C(=C\CC1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C)C=C1O)C2=O)CO3401.4Semi standard non polar33892256
2,3-Dehydrokievitol,3TMS,isomer #8C/C(=C\CC1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(O)C=C1O[Si](C)(C)C)C2=O)CO3385.5Semi standard non polar33892256
2,3-Dehydrokievitol,3TMS,isomer #9C/C(=C\CC1=C(O)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)C2=O)CO3392.9Semi standard non polar33892256
2,3-Dehydrokievitol,4TMS,isomer #1C/C(=C\CC1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C)C=C1O)C2=O)CO[Si](C)(C)C3361.7Semi standard non polar33892256
2,3-Dehydrokievitol,4TMS,isomer #2C/C(=C\CC1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(O)C=C1O[Si](C)(C)C)C2=O)CO[Si](C)(C)C3334.2Semi standard non polar33892256
2,3-Dehydrokievitol,4TMS,isomer #3C/C(=C\CC1=C(O[Si](C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)C2=O)CO[Si](C)(C)C3342.1Semi standard non polar33892256
2,3-Dehydrokievitol,4TMS,isomer #4C/C(=C\CC1=C(O)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)C2=O)CO[Si](C)(C)C3353.4Semi standard non polar33892256
2,3-Dehydrokievitol,4TMS,isomer #5C/C(=C\CC1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)C2=O)CO3340.0Semi standard non polar33892256
2,3-Dehydrokievitol,5TMS,isomer #1C/C(=C\CC1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)C2=O)CO[Si](C)(C)C3342.0Semi standard non polar33892256
2,3-Dehydrokievitol,1TBDMS,isomer #1C/C(=C\CC1=C(O)C=C(O)C2=C1OC=C(C1=CC=C(O)C=C1O)C2=O)CO[Si](C)(C)C(C)(C)C3927.6Semi standard non polar33892256
2,3-Dehydrokievitol,1TBDMS,isomer #2C/C(=C\CC1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC=C(C1=CC=C(O)C=C1O)C2=O)CO3882.6Semi standard non polar33892256
2,3-Dehydrokievitol,1TBDMS,isomer #3C/C(=C\CC1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(O)C=C1O)C2=O)CO3879.6Semi standard non polar33892256
2,3-Dehydrokievitol,1TBDMS,isomer #4C/C(=C\CC1=C(O)C=C(O)C2=C1OC=C(C1=CC=C(O)C=C1O[Si](C)(C)C(C)(C)C)C2=O)CO3849.3Semi standard non polar33892256
2,3-Dehydrokievitol,1TBDMS,isomer #5C/C(=C\CC1=C(O)C=C(O)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O)C2=O)CO3870.5Semi standard non polar33892256
2,3-Dehydrokievitol,2TBDMS,isomer #1C/C(=C\CC1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(O)C=C1O)C2=O)CO[Si](C)(C)C(C)(C)C4057.8Semi standard non polar33892256
2,3-Dehydrokievitol,2TBDMS,isomer #10C/C(=C\CC1=C(O)C=C(O)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C)C2=O)CO3987.1Semi standard non polar33892256
2,3-Dehydrokievitol,2TBDMS,isomer #2C/C(=C\CC1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC=C(C1=CC=C(O)C=C1O)C2=O)CO[Si](C)(C)C(C)(C)C4076.8Semi standard non polar33892256
2,3-Dehydrokievitol,2TBDMS,isomer #3C/C(=C\CC1=C(O)C=C(O)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O)C2=O)CO[Si](C)(C)C(C)(C)C4069.6Semi standard non polar33892256
2,3-Dehydrokievitol,2TBDMS,isomer #4C/C(=C\CC1=C(O)C=C(O)C2=C1OC=C(C1=CC=C(O)C=C1O[Si](C)(C)C(C)(C)C)C2=O)CO[Si](C)(C)C(C)(C)C4035.0Semi standard non polar33892256
2,3-Dehydrokievitol,2TBDMS,isomer #5C/C(=C\CC1=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC=C(C1=CC=C(O)C=C1O)C2=O)CO3992.4Semi standard non polar33892256
2,3-Dehydrokievitol,2TBDMS,isomer #6C/C(=C\CC1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O)C2=O)CO4011.7Semi standard non polar33892256
2,3-Dehydrokievitol,2TBDMS,isomer #7C/C(=C\CC1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC=C(C1=CC=C(O)C=C1O[Si](C)(C)C(C)(C)C)C2=O)CO3976.9Semi standard non polar33892256
2,3-Dehydrokievitol,2TBDMS,isomer #8C/C(=C\CC1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O)C2=O)CO3993.0Semi standard non polar33892256
2,3-Dehydrokievitol,2TBDMS,isomer #9C/C(=C\CC1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(O)C=C1O[Si](C)(C)C(C)(C)C)C2=O)CO3961.7Semi standard non polar33892256
2,3-Dehydrokievitol,3TBDMS,isomer #1C/C(=C\CC1=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC=C(C1=CC=C(O)C=C1O)C2=O)CO[Si](C)(C)C(C)(C)C4146.6Semi standard non polar33892256
2,3-Dehydrokievitol,3TBDMS,isomer #10C/C(=C\CC1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C)C2=O)CO4073.9Semi standard non polar33892256
2,3-Dehydrokievitol,3TBDMS,isomer #2C/C(=C\CC1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O)C2=O)CO[Si](C)(C)C(C)(C)C4146.3Semi standard non polar33892256
2,3-Dehydrokievitol,3TBDMS,isomer #3C/C(=C\CC1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(O)C=C1O[Si](C)(C)C(C)(C)C)C2=O)CO[Si](C)(C)C(C)(C)C4109.4Semi standard non polar33892256
2,3-Dehydrokievitol,3TBDMS,isomer #4C/C(=C\CC1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O)C2=O)CO[Si](C)(C)C(C)(C)C4174.2Semi standard non polar33892256
2,3-Dehydrokievitol,3TBDMS,isomer #5C/C(=C\CC1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC=C(C1=CC=C(O)C=C1O[Si](C)(C)C(C)(C)C)C2=O)CO[Si](C)(C)C(C)(C)C4130.1Semi standard non polar33892256
2,3-Dehydrokievitol,3TBDMS,isomer #6C/C(=C\CC1=C(O)C=C(O)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C)C2=O)CO[Si](C)(C)C(C)(C)C4146.7Semi standard non polar33892256
2,3-Dehydrokievitol,3TBDMS,isomer #7C/C(=C\CC1=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O)C2=O)CO4098.9Semi standard non polar33892256
2,3-Dehydrokievitol,3TBDMS,isomer #8C/C(=C\CC1=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC=C(C1=CC=C(O)C=C1O[Si](C)(C)C(C)(C)C)C2=O)CO4059.5Semi standard non polar33892256
2,3-Dehydrokievitol,3TBDMS,isomer #9C/C(=C\CC1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C)C2=O)CO4091.2Semi standard non polar33892256
2,3-Dehydrokievitol,4TBDMS,isomer #1C/C(=C\CC1=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O)C2=O)CO[Si](C)(C)C(C)(C)C4219.6Semi standard non polar33892256
2,3-Dehydrokievitol,4TBDMS,isomer #2C/C(=C\CC1=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC=C(C1=CC=C(O)C=C1O[Si](C)(C)C(C)(C)C)C2=O)CO[Si](C)(C)C(C)(C)C4166.2Semi standard non polar33892256
2,3-Dehydrokievitol,4TBDMS,isomer #3C/C(=C\CC1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C)C2=O)CO[Si](C)(C)C(C)(C)C4200.9Semi standard non polar33892256
2,3-Dehydrokievitol,4TBDMS,isomer #4C/C(=C\CC1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C)C2=O)CO[Si](C)(C)C(C)(C)C4212.5Semi standard non polar33892256
2,3-Dehydrokievitol,4TBDMS,isomer #5C/C(=C\CC1=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C)C2=O)CO4187.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Dehydrokievitol GC-MS (Non-derivatized) - 70eV, Positivesplash10-000f-0109000000-d5d8d601ced833cb0aed2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Dehydrokievitol GC-MS (4 TMS) - 70eV, Positivesplash10-0006-1100049000-e1d5bece02fb688b24d52017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Dehydrokievitol 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 - 2,3-Dehydrokievitol 10V, Positive-QTOFsplash10-0uk9-1019000000-b64203204a42e55fce5c2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dehydrokievitol 20V, Positive-QTOFsplash10-0uki-4029000000-0780870507c4b6117d812016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dehydrokievitol 40V, Positive-QTOFsplash10-0ukc-9144000000-f95132eff2b01e7b47af2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dehydrokievitol 10V, Negative-QTOFsplash10-014i-0009000000-e7e0843c0cb61fa0c1252016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dehydrokievitol 20V, Negative-QTOFsplash10-0ldr-0239000000-ba1c592b8426f5a69c0c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dehydrokievitol 40V, Negative-QTOFsplash10-0a4i-5911000000-1ec0b7c79d02762f7c2a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dehydrokievitol 10V, Negative-QTOFsplash10-0uxr-0009000000-64bbf5697cb8295644c52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dehydrokievitol 20V, Negative-QTOFsplash10-0fe0-0019000000-30675c8f90488b69a7e22021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dehydrokievitol 40V, Negative-QTOFsplash10-00e9-0298000000-b9da085272c49b5ed2612021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dehydrokievitol 10V, Positive-QTOFsplash10-00dj-0069000000-8e790ea05550c22c35c42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dehydrokievitol 20V, Positive-QTOFsplash10-0002-0093000000-3c1c4d4f627c8165c3c72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dehydrokievitol 40V, Positive-QTOFsplash10-000b-2196000000-a2fb53a642bd861e949c2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB018364
KNApSAcK IDC00009903
Chemspider ID24842823
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound44257318
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1872541
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.. .