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Showing metabocard for 3-Methylhexanal (HMDB0032405)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:49:38 UTC
Update Date2023-02-21 17:22:04 UTC
HMDB IDHMDB0032405
Secondary Accession Numbers
  • HMDB32405
Metabolite Identification
Common Name3-Methylhexanal
Description3-Methylhexanal belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms. Based on a literature review very few articles have been published on 3-Methylhexanal.
Structure
Data?1677000124
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032405 (3-Methylhexanal)


  Mrv0541 05061306302D          

  8  7  0  0  0  0            999 V2000
   -1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -0.1105    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
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
M  END
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3D MOL for HMDB0032405 (3-Methylhexanal)

HMDB0032405
     RDKit          3D
3-Methylhexanal
 22 21  0  0  0  0  0  0  0  0999 V2000
    1.9665    1.1051   -0.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1148    1.2024    0.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5490   -0.1033    1.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3201   -0.8161    0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7488   -2.1476    0.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5889   -0.1805   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5276    1.1082   -0.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0753    2.0937   -0.4822 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3614    0.8762   -1.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7894    0.3518   -0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4799    2.0800   -0.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3699    1.9915    0.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8259    1.5644    1.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4402   -0.7839    1.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0874   -0.0470    2.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2870   -1.1065   -0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1164   -2.6223    1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2061   -2.7479    0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5343   -1.9596    1.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1344   -0.9652   -0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2620   -0.1133    0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9904    1.2198   -1.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
M  END
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3D SDF for HMDB0032405 (3-Methylhexanal)


  Mrv0541 05061306302D          

  8  7  0  0  0  0            999 V2000
   -1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -0.1105    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
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032405

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(C)CC=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O/c1-3-4-7(2)5-6-8/h6-7H,3-5H2,1-2H3

> <INCHI_KEY>
ZSJUABCTGCNBPF-UHFFFAOYSA-N

> <FORMULA>
C7H14O

> <MOLECULAR_WEIGHT>
114.1855

> <EXACT_MASS>
114.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.039402351795426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylhexanal

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
1.9392989716666662

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.143922257794564

> <JCHEM_PKA_STRONGEST_BASIC>
-6.9503103311790255

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
34.696799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.85e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexanal, 3-methyl-

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032405 (3-Methylhexanal)

HMDB0032405
     RDKit          3D
3-Methylhexanal
 22 21  0  0  0  0  0  0  0  0999 V2000
    1.9665    1.1051   -0.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1148    1.2024    0.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5490   -0.1033    1.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3201   -0.8161    0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7488   -2.1476    0.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5889   -0.1805   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5276    1.1082   -0.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0753    2.0937   -0.4822 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3614    0.8762   -1.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7894    0.3518   -0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4799    2.0800   -0.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3699    1.9915    0.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8259    1.5644    1.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4402   -0.7839    1.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0874   -0.0470    2.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2870   -1.1065   -0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1164   -2.6223    1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2061   -2.7479    0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5343   -1.9596    1.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1344   -0.9652   -0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2620   -0.1133    0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9904    1.2198   -1.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
M  END
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PDB for HMDB0032405 (3-Methylhexanal)

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      -3.644   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.357  -0.206   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.976   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.691   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.025   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.357   1.334   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.358   2.104   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    7                                                            
CONECT    3    1    4                                                       
CONECT    4    3    7                                                       
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    2    4    5                                                  
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0032405 (3-Methylhexanal)

COMPND    HMDB0032405
HETATM    1  C1  UNL     1       1.967   1.105  -0.563  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.115   1.202   0.683  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.549  -0.103   1.106  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.320  -0.816   0.151  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.749  -2.148   0.828  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.589  -0.181  -0.272  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.528   1.108  -0.944  1.00  0.00           C  
HETATM    8  O1  UNL     1      -2.075   2.094  -0.482  1.00  0.00           O  
HETATM    9  H1  UNL     1       1.361   0.876  -1.444  1.00  0.00           H  
HETATM   10  H2  UNL     1       2.789   0.352  -0.437  1.00  0.00           H  
HETATM   11  H3  UNL     1       2.480   2.080  -0.718  1.00  0.00           H  
HETATM   12  H4  UNL     1       0.370   1.991   0.521  1.00  0.00           H  
HETATM   13  H5  UNL     1       1.826   1.564   1.496  1.00  0.00           H  
HETATM   14  H6  UNL     1       1.440  -0.784   1.294  1.00  0.00           H  
HETATM   15  H7  UNL     1       0.087  -0.047   2.130  1.00  0.00           H  
HETATM   16  H8  UNL     1       0.287  -1.106  -0.735  1.00  0.00           H  
HETATM   17  H9  UNL     1       0.116  -2.622   1.303  1.00  0.00           H  
HETATM   18  H10 UNL     1      -1.206  -2.748   0.015  1.00  0.00           H  
HETATM   19  H11 UNL     1      -1.534  -1.960   1.579  1.00  0.00           H  
HETATM   20  H12 UNL     1      -2.134  -0.965  -0.890  1.00  0.00           H  
HETATM   21  H13 UNL     1      -2.262  -0.113   0.644  1.00  0.00           H  
HETATM   22  H14 UNL     1      -0.990   1.220  -1.874  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12   13
CONECT    3    4   14   15
CONECT    4    5    6   16
CONECT    5   17   18   19
CONECT    6    7   20   21
CONECT    7    8    8   22
END
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SMILES for HMDB0032405 (3-Methylhexanal)

CCCC(C)CC=O
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INCHI for HMDB0032405 (3-Methylhexanal)

InChI=1S/C7H14O/c1-3-4-7(2)5-6-8/h6-7H,3-5H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-Methyl-hexanalHMDB
Chemical FormulaC7H14O
Average Molecular Weight114.1855
Monoisotopic Molecular Weight114.10446507
IUPAC Name3-methylhexanal
Traditional Namehexanal, 3-methyl-
CAS Registry Number19269-28-4
SMILES
CCCC(C)CC=O
InChI Identifier
InChI=1S/C7H14O/c1-3-4-7(2)5-6-8/h6-7H,3-5H2,1-2H3
InChI KeyZSJUABCTGCNBPF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentMedium-chain aldehydes
Alternative Parents
Substituents
  • Medium-chain aldehyde
  • Alpha-hydrogen aldehyde
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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 Solubility1.85 g/LALOGPS
logP2.54ALOGPS
logP1.94ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)16.14ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity34.7 m³·mol⁻¹ChemAxon
Polarizability14.04 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]+124.86431661259
DarkChem[M-H]-120.99231661259
DeepCCS[M+H]+135.61230932474
DeepCCS[M-H]-132.94930932474
DeepCCS[M-2H]-169.41330932474
DeepCCS[M+Na]+144.14230932474
AllCCS[M+H]+129.032859911
AllCCS[M+H-H2O]+124.732859911
AllCCS[M+NH4]+132.932859911
AllCCS[M+Na]+134.132859911
AllCCS[M-H]-132.532859911
AllCCS[M+Na-2H]-135.832859911
AllCCS[M+HCOO]-139.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-MethylhexanalCCCC(C)CC=O1100.7Standard polar33892256
3-MethylhexanalCCCC(C)CC=O827.5Standard non polar33892256
3-MethylhexanalCCCC(C)CC=O870.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Methylhexanal,1TMS,isomer #1CCCC(C)C=CO[Si](C)(C)C1066.8Semi standard non polar33892256
3-Methylhexanal,1TMS,isomer #1CCCC(C)C=CO[Si](C)(C)C1004.7Standard non polar33892256
3-Methylhexanal,1TBDMS,isomer #1CCCC(C)C=CO[Si](C)(C)C(C)(C)C1266.8Semi standard non polar33892256
3-Methylhexanal,1TBDMS,isomer #1CCCC(C)C=CO[Si](C)(C)C(C)(C)C1248.4Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methylhexanal GC-MS (Non-derivatized) - 70eV, Positivesplash10-0096-9000000000-4cbc7b00bf2b78e998482017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methylhexanal 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-Methylhexanal 10V, Positive-QTOFsplash10-014i-5900000000-bf2ae158e67b6e04b3882016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylhexanal 20V, Positive-QTOFsplash10-014j-9200000000-e012bd332cd2a296bf532016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylhexanal 40V, Positive-QTOFsplash10-0006-9000000000-f4a65746118bdc2c29152016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylhexanal 10V, Negative-QTOFsplash10-03di-1900000000-b5d179584beba3a5488e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylhexanal 20V, Negative-QTOFsplash10-03di-4900000000-5516c942ae15320be9bc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylhexanal 40V, Negative-QTOFsplash10-0006-9000000000-2296ddf8fb3bde8b376a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylhexanal 10V, Negative-QTOFsplash10-03di-1900000000-391fe80853787da30b1c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylhexanal 20V, Negative-QTOFsplash10-03di-8900000000-ac0cdde2b9253187186c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylhexanal 40V, Negative-QTOFsplash10-0006-9000000000-1731370d7130c717c15d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylhexanal 10V, Positive-QTOFsplash10-0006-9000000000-5c734723dd08f96fc2c52021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylhexanal 20V, Positive-QTOFsplash10-0006-9000000000-7ffa679799b627e18c072021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylhexanal 40V, Positive-QTOFsplash10-0006-9000000000-b4d91b6da9f5180c1b0e2021-09-24Wishart 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+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Campylobacter jejuni infection		 details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB009840
KNApSAcK IDNot Available
Chemspider ID123928
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound140511
PDB IDNot Available
ChEBI ID88822
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. (). EAFUS: Everything Added to Food in the United States.. .