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Showing metabocard for 5H-Cyclopentapyrazine (HMDB0040040)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:35:13 UTC
Update Date2023-02-21 17:27:28 UTC
HMDB IDHMDB0040040
Secondary Accession Numbers
  • HMDB40040
Metabolite Identification
Common Name5H-Cyclopentapyrazine
Description5H-Cyclopentapyrazine belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms. 5H-Cyclopentapyrazine has been detected, but not quantified in, pulses. This could make 5H-cyclopentapyrazine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5H-Cyclopentapyrazine.
Structure
Data?1677000448
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040040 (5H-Cyclopentapyrazine)


  Mrv0541 05061311352D          

  9 10  0  0  0  0            999 V2000
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  2  0  0  0  0
  9  7  1  0  0  0  0
M  END
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3D MOL for HMDB0040040 (5H-Cyclopentapyrazine)

HMDB0040040
     RDKit          3D
5H-Cyclopentapyrazine
 15 16  0  0  0  0  0  0  0  0999 V2000
   -2.1924    0.2939   -0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2838    1.1539   -0.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0472    0.6596   -0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2942    1.1661   -0.5352 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3920    0.5149   -0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2309   -0.6966    0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0185   -1.2235    0.7095 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0910   -0.5516    0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5278   -0.8503    0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2911    0.4242   -0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4707    2.0914   -1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3460    0.9857   -0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1533   -1.1988    0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7451   -1.7612   -0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8802   -1.0076    1.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  1  1  0
  8  3  1  0
  1 10  1  0
  2 11  1  0
  5 12  1  0
  6 13  1  0
  9 14  1  0
  9 15  1  0
M  END
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3D SDF for HMDB0040040 (5H-Cyclopentapyrazine)


  Mrv0541 05061311352D          

  9 10  0  0  0  0            999 V2000
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  2  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040040

> <DATABASE_NAME>
hmdb

> <SMILES>
C1C=CC2=C1N=CC=N2

> <INCHI_IDENTIFIER>
InChI=1S/C7H6N2/c1-2-6-7(3-1)9-5-4-8-6/h1-2,4-5H,3H2

> <INCHI_KEY>
RNVGIKWJGFOBOF-UHFFFAOYSA-N

> <FORMULA>
C7H6N2

> <MOLECULAR_WEIGHT>
118.1359

> <EXACT_MASS>
118.053098202

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.157461959768185

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5H-cyclopenta[b]pyrazine

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
0.3739419160000001

> <ALOGPS_LOGS>
-0.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.46064033128745

> <JCHEM_PKA_STRONGEST_BASIC>
0.48926970515607593

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
34.8711

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.69e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5H-cyclopenta[b]pyrazine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0040040 (5H-Cyclopentapyrazine)

HMDB0040040
     RDKit          3D
5H-Cyclopentapyrazine
 15 16  0  0  0  0  0  0  0  0999 V2000
   -2.1924    0.2939   -0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2838    1.1539   -0.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0472    0.6596   -0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2942    1.1661   -0.5352 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3920    0.5149   -0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2309   -0.6966    0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0185   -1.2235    0.7095 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0910   -0.5516    0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5278   -0.8503    0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2911    0.4242   -0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4707    2.0914   -1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3460    0.9857   -0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1533   -1.1988    0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7451   -1.7612   -0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8802   -1.0076    1.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  1  1  0
  8  3  1  0
  1 10  1  0
  2 11  1  0
  5 12  1  0
  6 13  1  0
  9 14  1  0
  9 15  1  0
M  END
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PDB for HMDB0040040 (5H-Cyclopentapyrazine)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       4.924   1.303   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       4.924   4.383   0.000  0.00  0.00           N+0
CONECT    1    2    3                                                       
CONECT    2    1    6                                                       
CONECT    3    1    7                                                       
CONECT    4    5    8                                                       
CONECT    5    4    9                                                       
CONECT    6    2    7    8                                                  
CONECT    7    3    6    9                                                  
CONECT    8    4    6                                                       
CONECT    9    5    7                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   20    0
END
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3D PDB for HMDB0040040 (5H-Cyclopentapyrazine)

COMPND    HMDB0040040
HETATM    1  C1  UNL     1      -2.192   0.294  -0.268  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.284   1.154  -0.671  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.047   0.660  -0.337  1.00  0.00           C  
HETATM    4  N1  UNL     1       1.294   1.166  -0.535  1.00  0.00           N  
HETATM    5  C4  UNL     1       2.392   0.515  -0.131  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.231  -0.697   0.499  1.00  0.00           C  
HETATM    7  N2  UNL     1       1.018  -1.224   0.709  1.00  0.00           N  
HETATM    8  C6  UNL     1      -0.091  -0.552   0.294  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.528  -0.850   0.372  1.00  0.00           C  
HETATM   10  H1  UNL     1      -3.291   0.424  -0.397  1.00  0.00           H  
HETATM   11  H2  UNL     1      -1.471   2.091  -1.176  1.00  0.00           H  
HETATM   12  H3  UNL     1       3.346   0.986  -0.327  1.00  0.00           H  
HETATM   13  H4  UNL     1       3.153  -1.199   0.814  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.745  -1.761  -0.261  1.00  0.00           H  
HETATM   15  H6  UNL     1      -1.880  -1.008   1.414  1.00  0.00           H  
CONECT    1    2    2    9   10
CONECT    2    3   11
CONECT    3    4    4    8
CONECT    4    5
CONECT    5    6    6   12
CONECT    6    7   13
CONECT    7    8    8
CONECT    8    9
CONECT    9   14   15
END
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SMILES for HMDB0040040 (5H-Cyclopentapyrazine)

C1C=CC2=C1N=CC=N2
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INCHI for HMDB0040040 (5H-Cyclopentapyrazine)

InChI=1S/C7H6N2/c1-2-6-7(3-1)9-5-4-8-6/h1-2,4-5H,3H2
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC7H6N2
Average Molecular Weight118.1359
Monoisotopic Molecular Weight118.053098202
IUPAC Name5H-cyclopenta[b]pyrazine
Traditional Name5H-cyclopenta[b]pyrazine
CAS Registry Number25042-83-5
SMILES
C1C=CC2=C1N=CC=N2
InChI Identifier
InChI=1S/C7H6N2/c1-2-6-7(3-1)9-5-4-8-6/h1-2,4-5H,3H2
InChI KeyRNVGIKWJGFOBOF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazines
Sub ClassPyrazines
Direct ParentPyrazines
Alternative Parents
Substituents
  • Pyrazine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility9657 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility96.9 g/LALOGPS
logP0.88ALOGPS
logP0.37ChemAxon
logS-0.09ALOGPS
pKa (Strongest Acidic)10.46ChemAxon
pKa (Strongest Basic)0.49ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity34.87 m³·mol⁻¹ChemAxon
Polarizability12.16 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+122.43530932474
DeepCCS[M-H]-119.3930932474
DeepCCS[M-2H]-156.18230932474
DeepCCS[M+Na]+130.99930932474
AllCCS[M+H]+125.132859911
AllCCS[M+H-H2O]+120.232859911
AllCCS[M+NH4]+129.732859911
AllCCS[M+Na]+131.132859911
AllCCS[M-H]-120.832859911
AllCCS[M+Na-2H]-122.432859911
AllCCS[M+HCOO]-124.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5H-CyclopentapyrazineC1C=CC2=C1N=CC=N21703.7Standard polar33892256
5H-CyclopentapyrazineC1C=CC2=C1N=CC=N21072.4Standard non polar33892256
5H-CyclopentapyrazineC1C=CC2=C1N=CC=N21118.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5H-Cyclopentapyrazine GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-5900000000-a4ae84be2d4a96a61af92017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5H-Cyclopentapyrazine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5H-Cyclopentapyrazine 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 - 5H-Cyclopentapyrazine 10V, Positive-QTOFsplash10-014i-0900000000-8d02c9677431676d6d9a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5H-Cyclopentapyrazine 20V, Positive-QTOFsplash10-014i-0900000000-06a2f26a90e2ad219b702017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5H-Cyclopentapyrazine 40V, Positive-QTOFsplash10-0gbl-9600000000-f50b0b06d80dd2c2f3942017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5H-Cyclopentapyrazine 10V, Negative-QTOFsplash10-014i-0900000000-349a4a77b4aafe4a83ae2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5H-Cyclopentapyrazine 20V, Negative-QTOFsplash10-014i-0900000000-349a4a77b4aafe4a83ae2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5H-Cyclopentapyrazine 40V, Negative-QTOFsplash10-014i-0900000000-5d0c6720b7f1a37b198b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5H-Cyclopentapyrazine 10V, Negative-QTOFsplash10-014i-0900000000-6e1aa709126082eacb982021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5H-Cyclopentapyrazine 20V, Negative-QTOFsplash10-014i-0900000000-6e1aa709126082eacb982021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5H-Cyclopentapyrazine 40V, Negative-QTOFsplash10-014i-0900000000-6e1aa709126082eacb982021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5H-Cyclopentapyrazine 10V, Positive-QTOFsplash10-014i-0900000000-b264926dd01c80902ad82021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5H-Cyclopentapyrazine 20V, Positive-QTOFsplash10-014i-0900000000-d6f37af903b3b9add4662021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5H-Cyclopentapyrazine 40V, Positive-QTOFsplash10-00kf-9500000000-b95eb77943134f6d83af2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX 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 IDFDB019727
KNApSAcK IDC00054445
Chemspider ID16148443
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12306192
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1630561
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.. .