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Showing metabocard for 2-Mercapto-3-pentanone (HMDB0035171)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:07:15 UTC
Update Date2023-02-21 17:24:39 UTC
HMDB IDHMDB0035171
Secondary Accession Numbers
  • HMDB35171
Metabolite Identification
Common Name2-Mercapto-3-pentanone
Description2-Mercapto-3-pentanone 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. 2-Mercapto-3-pentanone is a meat, roasted, and roasted meat tasting compound. Based on a literature review very few articles have been published on 2-Mercapto-3-pentanone.
Structure
Data?1677000279
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035171 (2-Mercapto-3-pentanone)


  Mrv0541 05061308162D          

  7  6  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
M  END
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3D MOL for HMDB0035171 (2-Mercapto-3-pentanone)

HMDB0035171
     RDKit          3D
2-Mercapto-3-pentanone
 17 16  0  0  0  0  0  0  0  0999 V2000
    2.5957   -0.3239    0.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651    0.3443   -0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1267   -0.4507    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0913   -1.5317    0.6595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1349    0.1826   -0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415   -0.6879   -0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3095    1.7740    0.4774 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4732    0.1750   -0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7417   -0.2639    1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5778   -1.3940    0.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2787    1.3524    0.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4779    0.4668   -1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9856    0.3419   -1.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0661   -1.7779   -0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8084   -0.3450    0.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0514   -0.5035   -0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0306    2.6415   -0.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  5 13  1  0
  6 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
M  END
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3D SDF for HMDB0035171 (2-Mercapto-3-pentanone)


  Mrv0541 05061308162D          

  7  6  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035171

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H10OS/c1-3-5(6)4(2)7/h4,7H,3H2,1-2H3

> <INCHI_KEY>
TWOGJUHCCNLYPC-UHFFFAOYSA-N

> <FORMULA>
C5H10OS

> <MOLECULAR_WEIGHT>
118.197

> <EXACT_MASS>
118.045235632

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
12.995178928020085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-sulfanylpentan-3-one

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
1.602145319

> <ALOGPS_LOGS>
-1.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.161328010898018

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.496160741489339

> <JCHEM_PKA_STRONGEST_BASIC>
-7.599605322091245

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
33.144800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-sulfanylpentan-3-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0035171 (2-Mercapto-3-pentanone)

HMDB0035171
     RDKit          3D
2-Mercapto-3-pentanone
 17 16  0  0  0  0  0  0  0  0999 V2000
    2.5957   -0.3239    0.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651    0.3443   -0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1267   -0.4507    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0913   -1.5317    0.6595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1349    0.1826   -0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415   -0.6879   -0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3095    1.7740    0.4774 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4732    0.1750   -0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7417   -0.2639    1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5778   -1.3940    0.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2787    1.3524    0.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4779    0.4668   -1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9856    0.3419   -1.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0661   -1.7779   -0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8084   -0.3450    0.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0514   -0.5035   -0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0306    2.6415   -0.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  5 13  1  0
  6 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
M  END
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PDB for HMDB0035171 (2-Mercapto-3-pentanone)

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       2.310   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.850   1.334   0.000  0.00  0.00           O+0
HETATM    7  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    5    7                                                  
CONECT    5    3    4    6                                                  
CONECT    6    5                                                            
CONECT    7    4                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0035171 (2-Mercapto-3-pentanone)

COMPND    HMDB0035171
HETATM    1  C1  UNL     1       2.596  -0.324   0.428  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.365   0.344  -0.093  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.127  -0.451   0.121  1.00  0.00           C  
HETATM    4  O1  UNL     1       0.091  -1.532   0.659  1.00  0.00           O  
HETATM    5  C4  UNL     1      -1.135   0.183  -0.386  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.342  -0.688  -0.130  1.00  0.00           C  
HETATM    7  S1  UNL     1      -1.310   1.774   0.477  1.00  0.00           S  
HETATM    8  H1  UNL     1       3.473   0.175  -0.079  1.00  0.00           H  
HETATM    9  H2  UNL     1       2.742  -0.264   1.505  1.00  0.00           H  
HETATM   10  H3  UNL     1       2.578  -1.394   0.071  1.00  0.00           H  
HETATM   11  H4  UNL     1       1.279   1.352   0.355  1.00  0.00           H  
HETATM   12  H5  UNL     1       1.478   0.467  -1.191  1.00  0.00           H  
HETATM   13  H6  UNL     1      -0.986   0.342  -1.492  1.00  0.00           H  
HETATM   14  H7  UNL     1      -2.066  -1.778  -0.060  1.00  0.00           H  
HETATM   15  H8  UNL     1      -2.808  -0.345   0.803  1.00  0.00           H  
HETATM   16  H9  UNL     1      -3.051  -0.504  -0.969  1.00  0.00           H  
HETATM   17  H10 UNL     1      -2.031   2.641  -0.362  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3   11   12
CONECT    3    4    4    5
CONECT    5    6    7   13
CONECT    6   14   15   16
CONECT    7   17
END
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SMILES for HMDB0035171 (2-Mercapto-3-pentanone)

CCC(=O)C(C)S
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INCHI for HMDB0035171 (2-Mercapto-3-pentanone)

InChI=1S/C5H10OS/c1-3-5(6)4(2)7/h4,7H,3H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-Pentanone, 2-mercaptoHMDB
2-Sulphanylpentan-3-oneGenerator
Chemical FormulaC5H10OS
Average Molecular Weight118.197
Monoisotopic Molecular Weight118.045235632
IUPAC Name2-sulfanylpentan-3-one
Traditional Name2-sulfanylpentan-3-one
CAS Registry Number17042-24-9
SMILES
CCC(=O)C(C)S
InChI Identifier
InChI=1S/C5H10OS/c1-3-5(6)4(2)7/h4,7H,3H2,1-2H3
InChI KeyTWOGJUHCCNLYPC-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 effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point157.00 to 159.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility30260 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.383 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility4.5 g/LALOGPS
logP1.76ALOGPS
logP1.6ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)9.5ChemAxon
pKa (Strongest Basic)-7.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity33.14 m³·mol⁻¹ChemAxon
Polarizability13 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]+124.46231661259
DarkChem[M-H]-120.19731661259
DeepCCS[M+H]+128.71430932474
DeepCCS[M-H]-126.52730932474
DeepCCS[M-2H]-162.22630932474
DeepCCS[M+Na]+137.06230932474
AllCCS[M+H]+128.432859911
AllCCS[M+H-H2O]+124.132859911
AllCCS[M+NH4]+132.332859911
AllCCS[M+Na]+133.432859911
AllCCS[M-H]-133.332859911
AllCCS[M+Na-2H]-137.332859911
AllCCS[M+HCOO]-141.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Mercapto-3-pentanoneCCC(=O)C(C)S1346.6Standard polar33892256
2-Mercapto-3-pentanoneCCC(=O)C(C)S872.1Standard non polar33892256
2-Mercapto-3-pentanoneCCC(=O)C(C)S892.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Mercapto-3-pentanone,1TMS,isomer #1CCC(=O)C(C)S[Si](C)(C)C1126.3Semi standard non polar33892256
2-Mercapto-3-pentanone,1TMS,isomer #1CCC(=O)C(C)S[Si](C)(C)C1112.6Standard non polar33892256
2-Mercapto-3-pentanone,1TMS,isomer #2CCC(O[Si](C)(C)C)=C(C)S1207.2Semi standard non polar33892256
2-Mercapto-3-pentanone,1TMS,isomer #2CCC(O[Si](C)(C)C)=C(C)S1146.3Standard non polar33892256
2-Mercapto-3-pentanone,1TMS,isomer #3CC=C(O[Si](C)(C)C)C(C)S1074.5Semi standard non polar33892256
2-Mercapto-3-pentanone,1TMS,isomer #3CC=C(O[Si](C)(C)C)C(C)S1095.7Standard non polar33892256
2-Mercapto-3-pentanone,2TMS,isomer #1CCC(O[Si](C)(C)C)=C(C)S[Si](C)(C)C1339.7Semi standard non polar33892256
2-Mercapto-3-pentanone,2TMS,isomer #1CCC(O[Si](C)(C)C)=C(C)S[Si](C)(C)C1257.2Standard non polar33892256
2-Mercapto-3-pentanone,2TMS,isomer #2CC=C(O[Si](C)(C)C)C(C)S[Si](C)(C)C1283.0Semi standard non polar33892256
2-Mercapto-3-pentanone,2TMS,isomer #2CC=C(O[Si](C)(C)C)C(C)S[Si](C)(C)C1281.2Standard non polar33892256
2-Mercapto-3-pentanone,1TBDMS,isomer #1CCC(=O)C(C)S[Si](C)(C)C(C)(C)C1362.8Semi standard non polar33892256
2-Mercapto-3-pentanone,1TBDMS,isomer #1CCC(=O)C(C)S[Si](C)(C)C(C)(C)C1346.6Standard non polar33892256
2-Mercapto-3-pentanone,1TBDMS,isomer #2CCC(O[Si](C)(C)C(C)(C)C)=C(C)S1439.7Semi standard non polar33892256
2-Mercapto-3-pentanone,1TBDMS,isomer #2CCC(O[Si](C)(C)C(C)(C)C)=C(C)S1352.9Standard non polar33892256
2-Mercapto-3-pentanone,1TBDMS,isomer #3CC=C(O[Si](C)(C)C(C)(C)C)C(C)S1313.5Semi standard non polar33892256
2-Mercapto-3-pentanone,1TBDMS,isomer #3CC=C(O[Si](C)(C)C(C)(C)C)C(C)S1313.7Standard non polar33892256
2-Mercapto-3-pentanone,2TBDMS,isomer #1CCC(O[Si](C)(C)C(C)(C)C)=C(C)S[Si](C)(C)C(C)(C)C1761.4Semi standard non polar33892256
2-Mercapto-3-pentanone,2TBDMS,isomer #1CCC(O[Si](C)(C)C(C)(C)C)=C(C)S[Si](C)(C)C(C)(C)C1667.9Standard non polar33892256
2-Mercapto-3-pentanone,2TBDMS,isomer #2CC=C(O[Si](C)(C)C(C)(C)C)C(C)S[Si](C)(C)C(C)(C)C1717.0Semi standard non polar33892256
2-Mercapto-3-pentanone,2TBDMS,isomer #2CC=C(O[Si](C)(C)C(C)(C)C)C(C)S[Si](C)(C)C(C)(C)C1718.0Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Mercapto-3-pentanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0bvr-9000000000-afc93636bf88095539e92017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Mercapto-3-pentanone 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-Mercapto-3-pentanone 10V, Positive-QTOFsplash10-014i-2900000000-f5e8f5913085f1caf60f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Mercapto-3-pentanone 20V, Positive-QTOFsplash10-014i-4900000000-56da80623cc91eab77122016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Mercapto-3-pentanone 40V, Positive-QTOFsplash10-0mii-9100000000-5b5a275c07108780863a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Mercapto-3-pentanone 10V, Negative-QTOFsplash10-014i-3900000000-300e49e1b4506ea347682016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Mercapto-3-pentanone 20V, Negative-QTOFsplash10-0159-9500000000-eb8d955553355cdb1e3d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Mercapto-3-pentanone 40V, Negative-QTOFsplash10-001i-9100000000-402e272e6b468124a7682016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Mercapto-3-pentanone 10V, Negative-QTOFsplash10-0159-8900000000-db2f3d364331e820a4442021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Mercapto-3-pentanone 20V, Negative-QTOFsplash10-001i-9000000000-e2220966a99e6f3f9f602021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Mercapto-3-pentanone 40V, Negative-QTOFsplash10-001i-9000000000-3cedc2ff9dbc19e4f8472021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Mercapto-3-pentanone 10V, Positive-QTOFsplash10-014r-9500000000-f24ef9f646c710a3cb152021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Mercapto-3-pentanone 20V, Positive-QTOFsplash10-03di-9200000000-fc55a4261b48ce7719e52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Mercapto-3-pentanone 40V, Positive-QTOFsplash10-0bti-9000000000-78cc0496d10b1033d9c82021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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 IDFDB013811
KNApSAcK IDNot Available
Chemspider ID461501
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound529635
PDB IDNot Available
ChEBI ID173444
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1551731
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.. .