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Showing metabocard for 1-Cyano-2-hydroxy-3-butene (HMDB0031339)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:42:24 UTC
Update Date2023-02-21 17:20:25 UTC
HMDB IDHMDB0031339
Secondary Accession Numbers
  • HMDB31339
Metabolite Identification
Common Name1-Cyano-2-hydroxy-3-butene
Description1-Cyano-2-hydroxy-3-butene, also known as 1-cyano-3-buten-2-ol or 3-hydroxy-4-pentenenitrile, 9CI, belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). Based on a literature review a significant number of articles have been published on 1-Cyano-2-hydroxy-3-butene.
Structure
Data?1677000025
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031339 (1-Cyano-2-hydroxy-3-butene)


  Mrv0541 05061305532D          

  7  6  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  3  0  0  0  0
  7  5  1  0  0  0  0
M  END
Download

3D MOL for HMDB0031339 (1-Cyano-2-hydroxy-3-butene)

HMDB0250522
     RDKit          3D
Butene, (S)-1-cyano-2-hydroxy-3-
 14 13  0  0  0  0  0  0  0  0999 V2000
    1.4921   -1.0211    0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0747    0.1444    0.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1395    0.8370    0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2397    1.8619   -0.7411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0688   -0.1036   -0.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5196   -1.1888    0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8726   -2.0455    0.9411 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9976   -1.6301   -0.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891   -1.4518    0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6363    0.6708    1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6896    1.2432    0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0119    2.7639   -0.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9344    0.4884   -1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5932   -0.5686   -1.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  3  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
M  END
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3D SDF for HMDB0031339 (1-Cyano-2-hydroxy-3-butene)


  Mrv0541 05061305532D          

  7  6  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  3  0  0  0  0
  7  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031339

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(CC#N)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C5H7NO/c1-2-5(7)3-4-6/h2,5,7H,1,3H2

> <INCHI_KEY>
PBCLOVRWBLGJQA-UHFFFAOYSA-N

> <FORMULA>
C5H7NO

> <MOLECULAR_WEIGHT>
97.1152

> <EXACT_MASS>
97.052763851

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
10.075023922282996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxypent-4-enenitrile

> <ALOGPS_LOGP>
0.07

> <JCHEM_LOGP>
0.04538473599999983

> <ALOGPS_LOGS>
-0.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.251918596300161

> <JCHEM_PKA_STRONGEST_BASIC>
-3.12601080597831

> <JCHEM_POLAR_SURFACE_AREA>
44.019999999999996

> <JCHEM_REFRACTIVITY>
26.857499999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.91e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-cyano-2-hydroxy-3-butene

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0031339 (1-Cyano-2-hydroxy-3-butene)

HMDB0250522
     RDKit          3D
Butene, (S)-1-cyano-2-hydroxy-3-
 14 13  0  0  0  0  0  0  0  0999 V2000
    1.4921   -1.0211    0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0747    0.1444    0.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1395    0.8370    0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2397    1.8619   -0.7411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0688   -0.1036   -0.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5196   -1.1888    0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8726   -2.0455    0.9411 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9976   -1.6301   -0.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891   -1.4518    0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6363    0.6708    1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6896    1.2432    0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0119    2.7639   -0.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9344    0.4884   -1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5932   -0.5686   -1.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  3  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
M  END
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PDB for HMDB0031339 (1-Cyano-2-hydroxy-3-butene)

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      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       4.001   0.770   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    5                                                       
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    2    3    7                                                  
CONECT    6    4                                                            
CONECT    7    5                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0031339 (1-Cyano-2-hydroxy-3-butene)

COMPND    HMDB0031339
HETATM    1  C1  UNL     1      -2.162  -0.522  -0.185  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.849  -0.621  -0.283  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.006   0.513   0.100  1.00  0.00           C  
HETATM    4  O1  UNL     1       0.273   1.333  -1.010  1.00  0.00           O  
HETATM    5  C4  UNL     1       1.317   0.062   0.737  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.019  -0.750  -0.230  1.00  0.00           C  
HETATM    7  N1  UNL     1       2.595  -1.406  -0.991  1.00  0.00           N  
HETATM    8  H1  UNL     1      -2.585   0.393   0.175  1.00  0.00           H  
HETATM    9  H2  UNL     1      -2.830  -1.339  -0.459  1.00  0.00           H  
HETATM   10  H3  UNL     1      -0.434  -1.567  -0.655  1.00  0.00           H  
HETATM   11  H4  UNL     1      -0.488   1.158   0.855  1.00  0.00           H  
HETATM   12  H5  UNL     1       0.241   2.293  -0.761  1.00  0.00           H  
HETATM   13  H6  UNL     1       1.860   0.964   1.052  1.00  0.00           H  
HETATM   14  H7  UNL     1       1.035  -0.510   1.657  1.00  0.00           H  
CONECT    1    2    2    8    9
CONECT    2    3   10
CONECT    3    4    5   11
CONECT    4   12
CONECT    5    6   13   14
CONECT    6    7    7    7
END
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SMILES for HMDB0031339 (1-Cyano-2-hydroxy-3-butene)

OC(CC#N)C=C
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INCHI for HMDB0031339 (1-Cyano-2-hydroxy-3-butene)

InChI=1S/C5H7NO/c1-2-5(7)3-4-6/h2,5,7H,1,3H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-Cyano-3-buten-2-olHMDB
3-Acetyl-6-hydroxy-4-phenylbenzo[4,5]furo[2,3-b]pyridineHMDB
3-Hydroxy-4-pentenenitrile, 9ciHMDB
ElbfluoreneHMDB
CrambeneHMDB
1-Cyano-2-hydroxy-3-buteneMeSH
Chemical FormulaC5H7NO
Average Molecular Weight97.1152
Monoisotopic Molecular Weight97.052763851
IUPAC Name3-hydroxypent-4-enenitrile
Traditional Name1-cyano-2-hydroxy-3-butene
CAS Registry Number7451-85-6
SMILES
OC(CC#N)C=C
InChI Identifier
InChI=1S/C5H7NO/c1-2-5(7)3-4-6/h2,5,7H,1,3H2
InChI KeyPBCLOVRWBLGJQA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentSecondary alcohols
Alternative Parents
Substituents
  • Secondary alcohol
  • Nitrile
  • Carbonitrile
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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 Solubility29.1 g/LALOGPS
logP0.07ALOGPS
logP0.045ChemAxon
logS-0.52ALOGPS
pKa (Strongest Acidic)14.25ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area44.02 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity26.86 m³·mol⁻¹ChemAxon
Polarizability10.08 ųChemAxon
Number of Rings0ChemAxon
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]+120.06531661259
DarkChem[M-H]-112.51231661259
DeepCCS[M+H]+118.63230932474
DeepCCS[M-H]-116.73730932474
DeepCCS[M-2H]-152.31930932474
DeepCCS[M+Na]+126.78330932474
AllCCS[M+H]+125.732859911
AllCCS[M+H-H2O]+121.232859911
AllCCS[M+NH4]+129.832859911
AllCCS[M+Na]+131.032859911
AllCCS[M-H]-124.032859911
AllCCS[M+Na-2H]-127.832859911
AllCCS[M+HCOO]-132.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-Cyano-2-hydroxy-3-buteneOC(CC#N)C=C1555.2Standard polar33892256
1-Cyano-2-hydroxy-3-buteneOC(CC#N)C=C854.3Standard non polar33892256
1-Cyano-2-hydroxy-3-buteneOC(CC#N)C=C942.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-Cyano-2-hydroxy-3-butene,1TMS,isomer #1C=CC(CC#N)O[Si](C)(C)C1065.0Semi standard non polar33892256
1-Cyano-2-hydroxy-3-butene,1TBDMS,isomer #1C=CC(CC#N)O[Si](C)(C)C(C)(C)C1275.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Cyano-2-hydroxy-3-butene GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9000000000-2802ccd54f900896f7182017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Cyano-2-hydroxy-3-butene GC-MS (1 TMS) - 70eV, Positivesplash10-00g0-9300000000-57746a8f8ac5f18714682017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Cyano-2-hydroxy-3-butene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Cyano-2-hydroxy-3-butene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Cyano-2-hydroxy-3-butene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Cyano-2-hydroxy-3-butene GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Cyano-2-hydroxy-3-butene 10V, Positive-QTOFsplash10-001j-9000000000-423d6d4a0ffff1f1035f2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Cyano-2-hydroxy-3-butene 20V, Positive-QTOFsplash10-001i-9000000000-c0ffc0a31ba2cae7e0722015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Cyano-2-hydroxy-3-butene 40V, Positive-QTOFsplash10-0ue9-9000000000-88f26b9b167f2b4ea21c2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Cyano-2-hydroxy-3-butene 10V, Negative-QTOFsplash10-0002-9000000000-37b73b4bef5c638784ca2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Cyano-2-hydroxy-3-butene 20V, Negative-QTOFsplash10-0002-9000000000-801372300673331021e82015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Cyano-2-hydroxy-3-butene 40V, Negative-QTOFsplash10-052f-9000000000-9d9ab0d068c171ca81f42015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Cyano-2-hydroxy-3-butene 10V, Positive-QTOFsplash10-0006-9000000000-d275e83f654331ebdbb92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Cyano-2-hydroxy-3-butene 20V, Positive-QTOFsplash10-000f-9000000000-738d08d4828e1923ea922021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Cyano-2-hydroxy-3-butene 40V, Positive-QTOFsplash10-0f76-9000000000-77a7010e9fe569ebc1532021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Cyano-2-hydroxy-3-butene 10V, Negative-QTOFsplash10-0002-9000000000-73db08e52dc0f925b89b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Cyano-2-hydroxy-3-butene 20V, Negative-QTOFsplash10-0006-9000000000-ed98c0930106aca674562021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Cyano-2-hydroxy-3-butene 40V, Negative-QTOFsplash10-0006-9000000000-ca73a7e7e0aa767a60c02021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX 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 IDFDB003403
KNApSAcK IDNot Available
Chemspider ID82697
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound91586
PDB IDNot Available
ChEBI ID1178473
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 References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .