Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-06-15 16:49:50 UTC
Update Date2021-09-14 15:41:36 UTC
HMDB IDHMDB0060562
Secondary Accession Numbers
  • HMDB60562
Metabolite Identification
Common NameCaptopril-cysteine disulfide
DescriptionCaptopril-cysteine disulfide is a metabolite of captopril. Captopril is an angiotensin-converting enzyme inhibitor used for the treatment of hypertension and some types of congestive heart failure. Captopril was the first ACE inhibitor developed and was considered a breakthrough both because of its novel mechanism of action and also because of the revolutionary development process. Captopril is commonly marketed by Bristol-Myers Squibb under the trade name Capoten. (Wikipedia)
Structure
Data?1563866076
Synonyms
ValueSource
Captopril-cysteine disulphideGenerator
Captopril-L-cysteineHMDB
Captopril-cysteine disulfideMeSH
Chemical FormulaC12H20N2O5S2
Average Molecular Weight336.428
Monoisotopic Molecular Weight336.08136314
IUPAC Name(2S)-1-[(2S)-3-{[(2R)-2-amino-2-carboxyethyl]disulfanyl}-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
Traditional Name(2S)-1-[(2S)-3-{[(2R)-2-amino-2-carboxyethyl]disulfanyl}-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
C[C@H](CSSC[C@H](N)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O
InChI Identifier
InChI=1S/C12H20N2O5S2/c1-7(5-20-21-6-8(13)11(16)17)10(15)14-4-2-3-9(14)12(18)19/h7-9H,2-6,13H2,1H3,(H,16,17)(H,18,19)/t7-,8+,9+/m1/s1
InChI KeyNEEBNBLVYKFVTK-VGMNWLOBSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as l-cysteine-s-conjugates. L-cysteine-S-conjugates are compounds containing L-cysteine where the thio-group is conjugated.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentL-cysteine-S-conjugates
Alternative Parents
Substituents
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-l-alpha-amino acid
  • Proline or derivatives
  • L-cysteine-s-conjugate
  • L-alpha-amino acid
  • Alpha-amino acid
  • Pyrrolidine carboxylic acid or derivatives
  • Pyrrolidine carboxylic acid
  • N-acylpyrrolidine
  • Dicarboxylic acid or derivatives
  • Tertiary carboxylic acid amide
  • Pyrrolidine
  • Carboxamide group
  • Amino acid
  • Dialkyldisulfide
  • Organic disulfide
  • Carboxylic acid
  • Azacycle
  • Organoheterocyclic compound
  • Sulfenyl compound
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organosulfur compound
  • Primary amine
  • Primary aliphatic amine
  • Amine
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Organic oxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.53 g/LALOGPS
logP-1.5ALOGPS
logP-2.4ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)1.81ChemAxon
pKa (Strongest Basic)9.04ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area120.93 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity81.33 m³·mol⁻¹ChemAxon
Polarizability33.3 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+177.37331661259
DarkChem[M-H]-170.06631661259
DeepCCS[M+H]+171.00930932474
DeepCCS[M-H]-168.65130932474
DeepCCS[M-2H]-201.87930932474
DeepCCS[M+Na]+177.10730932474
AllCCS[M+H]+172.032859911
AllCCS[M+H-H2O]+169.432859911
AllCCS[M+NH4]+174.332859911
AllCCS[M+Na]+175.032859911
AllCCS[M-H]-170.732859911
AllCCS[M+Na-2H]-171.232859911
AllCCS[M+HCOO]-171.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Captopril-cysteine disulfideC[C@H](CSSC[C@H](N)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O3693.6Standard polar33892256
Captopril-cysteine disulfideC[C@H](CSSC[C@H](N)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O2796.8Standard non polar33892256
Captopril-cysteine disulfideC[C@H](CSSC[C@H](N)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O3037.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Captopril-cysteine disulfide,1TMS,isomer #1C[C@H](CSSC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O2780.5Semi standard non polar33892256
Captopril-cysteine disulfide,1TMS,isomer #2C[C@H](CSSC[C@H](N)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C2814.7Semi standard non polar33892256
Captopril-cysteine disulfide,1TMS,isomer #3C[C@H](CSSC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O2814.4Semi standard non polar33892256
Captopril-cysteine disulfide,2TMS,isomer #1C[C@H](CSSC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C2800.5Semi standard non polar33892256
Captopril-cysteine disulfide,2TMS,isomer #2C[C@H](CSSC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O2776.6Semi standard non polar33892256
Captopril-cysteine disulfide,2TMS,isomer #3C[C@H](CSSC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C2807.9Semi standard non polar33892256
Captopril-cysteine disulfide,2TMS,isomer #4C[C@H](CSSC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O2862.9Semi standard non polar33892256
Captopril-cysteine disulfide,3TMS,isomer #1C[C@H](CSSC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C2817.7Semi standard non polar33892256
Captopril-cysteine disulfide,3TMS,isomer #1C[C@H](CSSC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C2789.8Standard non polar33892256
Captopril-cysteine disulfide,3TMS,isomer #1C[C@H](CSSC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C3690.2Standard polar33892256
Captopril-cysteine disulfide,3TMS,isomer #2C[C@H](CSSC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O2850.0Semi standard non polar33892256
Captopril-cysteine disulfide,3TMS,isomer #2C[C@H](CSSC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O2860.5Standard non polar33892256
Captopril-cysteine disulfide,3TMS,isomer #2C[C@H](CSSC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O3860.2Standard polar33892256
Captopril-cysteine disulfide,3TMS,isomer #3C[C@H](CSSC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C2866.3Semi standard non polar33892256
Captopril-cysteine disulfide,3TMS,isomer #3C[C@H](CSSC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C2877.8Standard non polar33892256
Captopril-cysteine disulfide,3TMS,isomer #3C[C@H](CSSC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C3802.9Standard polar33892256
Captopril-cysteine disulfide,4TMS,isomer #1C[C@H](CSSC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C2903.6Semi standard non polar33892256
Captopril-cysteine disulfide,4TMS,isomer #1C[C@H](CSSC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C2903.9Standard non polar33892256
Captopril-cysteine disulfide,4TMS,isomer #1C[C@H](CSSC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C3373.7Standard polar33892256
Captopril-cysteine disulfide,1TBDMS,isomer #1C[C@H](CSSC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O3028.5Semi standard non polar33892256
Captopril-cysteine disulfide,1TBDMS,isomer #2C[C@H](CSSC[C@H](N)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C(C)(C)C3053.9Semi standard non polar33892256
Captopril-cysteine disulfide,1TBDMS,isomer #3C[C@H](CSSC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O3037.0Semi standard non polar33892256
Captopril-cysteine disulfide,2TBDMS,isomer #1C[C@H](CSSC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C(C)(C)C3266.7Semi standard non polar33892256
Captopril-cysteine disulfide,2TBDMS,isomer #2C[C@H](CSSC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O3256.3Semi standard non polar33892256
Captopril-cysteine disulfide,2TBDMS,isomer #3C[C@H](CSSC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C(C)(C)C3274.9Semi standard non polar33892256
Captopril-cysteine disulfide,2TBDMS,isomer #4C[C@H](CSSC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O3312.4Semi standard non polar33892256
Captopril-cysteine disulfide,3TBDMS,isomer #1C[C@H](CSSC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C(C)(C)C3481.4Semi standard non polar33892256
Captopril-cysteine disulfide,3TBDMS,isomer #1C[C@H](CSSC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C(C)(C)C3344.4Standard non polar33892256
Captopril-cysteine disulfide,3TBDMS,isomer #1C[C@H](CSSC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C(C)(C)C3800.4Standard polar33892256
Captopril-cysteine disulfide,3TBDMS,isomer #2C[C@H](CSSC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O3564.6Semi standard non polar33892256
Captopril-cysteine disulfide,3TBDMS,isomer #2C[C@H](CSSC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O3430.3Standard non polar33892256
Captopril-cysteine disulfide,3TBDMS,isomer #2C[C@H](CSSC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O3899.0Standard polar33892256
Captopril-cysteine disulfide,3TBDMS,isomer #3C[C@H](CSSC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C(C)(C)C3572.3Semi standard non polar33892256
Captopril-cysteine disulfide,3TBDMS,isomer #3C[C@H](CSSC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C(C)(C)C3418.6Standard non polar33892256
Captopril-cysteine disulfide,3TBDMS,isomer #3C[C@H](CSSC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C(C)(C)C3862.4Standard polar33892256
Captopril-cysteine disulfide,4TBDMS,isomer #1C[C@H](CSSC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C(C)(C)C3817.8Semi standard non polar33892256
Captopril-cysteine disulfide,4TBDMS,isomer #1C[C@H](CSSC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C(C)(C)C3583.6Standard non polar33892256
Captopril-cysteine disulfide,4TBDMS,isomer #1C[C@H](CSSC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C(C)(C)C3639.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Captopril-cysteine disulfide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9420000000-1e9f91d2d1efa46fc1972017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Captopril-cysteine disulfide GC-MS (2 TMS) - 70eV, Positivesplash10-03xs-8983200000-7b08be09237de09d0fc12017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Captopril-cysteine disulfide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Captopril-cysteine disulfide 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 - Captopril-cysteine disulfide 10V, Positive-QTOFsplash10-014u-1498000000-092d5ab2e49b20b5f7ba2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Captopril-cysteine disulfide 20V, Positive-QTOFsplash10-00r6-5891000000-ccb01429cf0929d73fe82017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Captopril-cysteine disulfide 40V, Positive-QTOFsplash10-00yu-9820000000-1e9aff4fc707a40703672017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Captopril-cysteine disulfide 10V, Negative-QTOFsplash10-0f79-1596000000-98258469d8e47f11a7aa2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Captopril-cysteine disulfide 20V, Negative-QTOFsplash10-00xr-2930000000-4af36cae664d5b02b2892017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Captopril-cysteine disulfide 40V, Negative-QTOFsplash10-01w0-9520000000-32337ef8ce43c185983f2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Captopril-cysteine disulfide 10V, Positive-QTOFsplash10-000i-0109000000-2df803a6c88924bb358f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Captopril-cysteine disulfide 20V, Positive-QTOFsplash10-00s9-2920000000-ca8c77c88ab583e51ddb2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Captopril-cysteine disulfide 40V, Positive-QTOFsplash10-00di-9400000000-9f652252926ed848c7252021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Captopril-cysteine disulfide 10V, Negative-QTOFsplash10-000i-0129000000-8b03a122190b841d3d9e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Captopril-cysteine disulfide 20V, Negative-QTOFsplash10-03k9-3910000000-8084e7c7b694112dcb052021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Captopril-cysteine disulfide 40V, Negative-QTOFsplash10-03di-5900000000-aef67a057426824ab06f2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound44146831
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available