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Showing metabocard for 3-Mercapto-2-butanone (HMDB0031982)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:47:00 UTC
Update Date2023-02-21 17:21:27 UTC
HMDB IDHMDB0031982
Secondary Accession Numbers
  • HMDB31982
Metabolite Identification
Common Name3-Mercapto-2-butanone
Description3-Mercapto-2-butanone belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. 3-Mercapto-2-butanone is a gassy, meaty, and onion tasting compound. Based on a literature review a significant number of articles have been published on 3-Mercapto-2-butanone.
Structure
Data?1677000087
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031982 (3-Mercapto-2-butanone)


  Mrv0541 02241211272D          

  6  5  0  0  0  0            999 V2000
   -1.0724   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    1.0324    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -1.0324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
M  END
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3D MOL for HMDB0031982 (3-Mercapto-2-butanone)

HMDB0031982
     RDKit          3D
3-Mercapto-2-butanone
 14 13  0  0  0  0  0  0  0  0999 V2000
    1.8723   -0.2215    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6364    0.3373   -0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6855    0.7093   -1.7316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6492    0.4656    0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0467   -0.9550    0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9722    1.0733   -0.9093 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9040   -1.3149   -0.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7548    0.2207   -0.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8987   -0.0679    1.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4751    1.1104    1.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0925   -0.9059    0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3433   -1.3910    1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1146   -1.5293   -0.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0581    2.4689   -0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  5 13  1  0
  6 14  1  0
M  END
Download

3D SDF for HMDB0031982 (3-Mercapto-2-butanone)


  Mrv0541 02241211272D          

  6  5  0  0  0  0            999 V2000
   -1.0724   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    1.0324    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -1.0324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031982

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(S)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H8OS/c1-3(5)4(2)6/h4,6H,1-2H3

> <INCHI_KEY>
XLMPYCGSRHSSSX-UHFFFAOYSA-N

> <FORMULA>
C4H8OS

> <MOLECULAR_WEIGHT>
104.171

> <EXACT_MASS>
104.029585568

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
11.004691584710338

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-sulfanylbutan-2-one

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
0.9016094719999999

> <ALOGPS_LOGS>
-1.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.576511204990815

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.498788652634584

> <JCHEM_PKA_STRONGEST_BASIC>
-7.540291463179477

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
28.517900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-butanone, 3-mercapto-

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031982 (3-Mercapto-2-butanone)

HMDB0031982
     RDKit          3D
3-Mercapto-2-butanone
 14 13  0  0  0  0  0  0  0  0999 V2000
    1.8723   -0.2215    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6364    0.3373   -0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6855    0.7093   -1.7316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6492    0.4656    0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0467   -0.9550    0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9722    1.0733   -0.9093 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9040   -1.3149   -0.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7548    0.2207   -0.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8987   -0.0679    1.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4751    1.1104    1.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0925   -0.9059    0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3433   -1.3910    1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1146   -1.5293   -0.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0581    2.4689   -0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  5 13  1  0
  6 14  1  0
M  END
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PDB for HMDB0031982 (3-Mercapto-2-butanone)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -2.002  -0.384   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.667   0.384   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.667  -0.384   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.002   0.384   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0      -0.667   1.927   0.000  0.00  0.00           S+0
HETATM    6  O   UNK     0       0.667  -1.927   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4    6                                                  
CONECT    4    3                                                            
CONECT    5    2                                                            
CONECT    6    3                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0031982 (3-Mercapto-2-butanone)

COMPND    HMDB0031982
HETATM    1  C1  UNL     1       1.872  -0.222   0.028  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.636   0.337  -0.574  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.686   0.709  -1.732  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.649   0.466   0.158  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.047  -0.955   0.581  1.00  0.00           C  
HETATM    6  S1  UNL     1      -1.972   1.073  -0.909  1.00  0.00           S  
HETATM    7  H1  UNL     1       1.904  -1.315  -0.203  1.00  0.00           H  
HETATM    8  H2  UNL     1       2.755   0.221  -0.476  1.00  0.00           H  
HETATM    9  H3  UNL     1       1.899  -0.068   1.137  1.00  0.00           H  
HETATM   10  H4  UNL     1      -0.475   1.110   1.043  1.00  0.00           H  
HETATM   11  H5  UNL     1      -2.093  -0.906   0.962  1.00  0.00           H  
HETATM   12  H6  UNL     1      -0.343  -1.391   1.288  1.00  0.00           H  
HETATM   13  H7  UNL     1      -1.115  -1.529  -0.378  1.00  0.00           H  
HETATM   14  H8  UNL     1      -2.058   2.469  -0.924  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3    3    4
CONECT    4    5    6   10
CONECT    5   11   12   13
CONECT    6   14
END
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SMILES for HMDB0031982 (3-Mercapto-2-butanone)

CC(S)C(C)=O
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INCHI for HMDB0031982 (3-Mercapto-2-butanone)

InChI=1S/C4H8OS/c1-3(5)4(2)6/h4,6H,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-Sulphanylbutan-2-oneGenerator
Chemical FormulaC4H8OS
Average Molecular Weight104.171
Monoisotopic Molecular Weight104.029585568
IUPAC Name3-sulfanylbutan-2-one
Traditional Name2-butanone, 3-mercapto-
CAS Registry NumberNot Available
SMILES
CC(S)C(C)=O
InChI Identifier
InChI=1S/C4H8OS/c1-3(5)4(2)6/h4,6H,1-2H3
InChI KeyXLMPYCGSRHSSSX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentKetones
Alternative Parents
Substituents
  • Ketone
  • Alkylthiol
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
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 Solubility7.41 g/LALOGPS
logP1.2ALOGPS
logP0.9ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)9.5ChemAxon
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity28.52 m³·mol⁻¹ChemAxon
Polarizability11 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+120.12431661259
DarkChem[M-H]-113.8831661259
DeepCCS[M+H]+129.09830932474
DeepCCS[M-H]-127.20230932474
DeepCCS[M-2H]-162.86730932474
DeepCCS[M+Na]+137.27330932474
AllCCS[M+H]+125.732859911
AllCCS[M+H-H2O]+121.532859911
AllCCS[M+NH4]+129.732859911
AllCCS[M+Na]+130.932859911
AllCCS[M-H]-133.332859911
AllCCS[M+Na-2H]-138.032859911
AllCCS[M+HCOO]-143.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Mercapto-2-butanoneCC(S)C(C)=O1321.7Standard polar33892256
3-Mercapto-2-butanoneCC(S)C(C)=O797.1Standard non polar33892256
3-Mercapto-2-butanoneCC(S)C(C)=O807.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Mercapto-2-butanone,1TMS,isomer #1CC(=O)C(C)S[Si](C)(C)C1032.1Semi standard non polar33892256
3-Mercapto-2-butanone,1TMS,isomer #1CC(=O)C(C)S[Si](C)(C)C1019.3Standard non polar33892256
3-Mercapto-2-butanone,1TMS,isomer #2CC(S)=C(C)O[Si](C)(C)C1152.3Semi standard non polar33892256
3-Mercapto-2-butanone,1TMS,isomer #2CC(S)=C(C)O[Si](C)(C)C1059.1Standard non polar33892256
3-Mercapto-2-butanone,1TMS,isomer #3C=C(O[Si](C)(C)C)C(C)S973.2Semi standard non polar33892256
3-Mercapto-2-butanone,1TMS,isomer #3C=C(O[Si](C)(C)C)C(C)S1020.6Standard non polar33892256
3-Mercapto-2-butanone,2TMS,isomer #1CC(O[Si](C)(C)C)=C(C)S[Si](C)(C)C1280.0Semi standard non polar33892256
3-Mercapto-2-butanone,2TMS,isomer #1CC(O[Si](C)(C)C)=C(C)S[Si](C)(C)C1189.0Standard non polar33892256
3-Mercapto-2-butanone,2TMS,isomer #2C=C(O[Si](C)(C)C)C(C)S[Si](C)(C)C1177.0Semi standard non polar33892256
3-Mercapto-2-butanone,2TMS,isomer #2C=C(O[Si](C)(C)C)C(C)S[Si](C)(C)C1203.1Standard non polar33892256
3-Mercapto-2-butanone,1TBDMS,isomer #1CC(=O)C(C)S[Si](C)(C)C(C)(C)C1284.0Semi standard non polar33892256
3-Mercapto-2-butanone,1TBDMS,isomer #1CC(=O)C(C)S[Si](C)(C)C(C)(C)C1272.8Standard non polar33892256
3-Mercapto-2-butanone,1TBDMS,isomer #2CC(S)=C(C)O[Si](C)(C)C(C)(C)C1357.2Semi standard non polar33892256
3-Mercapto-2-butanone,1TBDMS,isomer #2CC(S)=C(C)O[Si](C)(C)C(C)(C)C1281.7Standard non polar33892256
3-Mercapto-2-butanone,1TBDMS,isomer #3C=C(O[Si](C)(C)C(C)(C)C)C(C)S1203.4Semi standard non polar33892256
3-Mercapto-2-butanone,1TBDMS,isomer #3C=C(O[Si](C)(C)C(C)(C)C)C(C)S1217.1Standard non polar33892256
3-Mercapto-2-butanone,2TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)=C(C)S[Si](C)(C)C(C)(C)C1706.1Semi standard non polar33892256
3-Mercapto-2-butanone,2TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)=C(C)S[Si](C)(C)C(C)(C)C1615.0Standard non polar33892256
3-Mercapto-2-butanone,2TBDMS,isomer #2C=C(O[Si](C)(C)C(C)(C)C)C(C)S[Si](C)(C)C(C)(C)C1622.9Semi standard non polar33892256
3-Mercapto-2-butanone,2TBDMS,isomer #2C=C(O[Si](C)(C)C(C)(C)C)C(C)S[Si](C)(C)C(C)(C)C1636.2Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Mercapto-2-butanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-7cffe2fca691cc44d8552017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Mercapto-2-butanone 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 - 3-Mercapto-2-butanone 10V, Positive-QTOFsplash10-0a4r-9800000000-64ff80c92f47a32ab2562016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercapto-2-butanone 20V, Positive-QTOFsplash10-0a4i-7900000000-6843913ef2fa7ac209ec2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercapto-2-butanone 40V, Positive-QTOFsplash10-0udr-9000000000-a8f67ac566b9250232082016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercapto-2-butanone 10V, Negative-QTOFsplash10-0udi-4900000000-07b04e004f5ed6a8b1162016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercapto-2-butanone 20V, Negative-QTOFsplash10-0uxr-9600000000-d1dac4eac7efda5203702016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercapto-2-butanone 40V, Negative-QTOFsplash10-00li-9000000000-6348642794985b31a8d32016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercapto-2-butanone 10V, Negative-QTOFsplash10-0udi-1900000000-b77c6be4f8b4d6dfed002021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercapto-2-butanone 20V, Negative-QTOFsplash10-0f89-9400000000-c1ff74389d8ed837049a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercapto-2-butanone 40V, Negative-QTOFsplash10-001i-9000000000-942ac689538269d6ca7b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercapto-2-butanone 10V, Positive-QTOFsplash10-0ab9-9500000000-e0d997511935f730cb992021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercapto-2-butanone 20V, Positive-QTOFsplash10-03di-9000000000-7e57e85f0f1803dbe65d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercapto-2-butanone 40V, Positive-QTOFsplash10-0006-9000000000-189ffca5c140774051a42021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H 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]-)2023-02-04FELIX labView Spectrum
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 IDFDB021545
KNApSAcK IDNot Available
Chemspider ID35442
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound38679
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 References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .