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Showing metabocard for 1-Penten-3-one (HMDB0031607)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:44:19 UTC
Update Date2023-02-21 17:20:59 UTC
HMDB IDHMDB0031607
Secondary Accession Numbers
  • HMDB31607
Metabolite Identification
Common Name1-Penten-3-one
Description1-Penten-3-one, also known as ethylvinyl ketone or pentenone, belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'. Thus, 1-penten-3-one is considered to be an oxygenated hydrocarbon lipid molecule. It exists as a clear, colorless oil with a boiling point of 68-70 oC. 1-Penten-3-one is a very hydrophobic molecule, practically insoluble in water, but soluble in most organic solvents. 1-Penten-3-one has a spicy, pungent, peppery odor that is also described as being mustard-like, garlic-like or onion-like, This compound also has a peppery, garlic-like, allium-like, mustard-like or onion-like taste. 1-Penten-3-one has been found in the volatile components of human feces (PMID: 21386183 ) and saliva (PMID: 24421258 ). Outside of the human body, 1-Penten-3-one has been detected, but not quantified in, several different foods, such as banana fruit, beef, butter, chives, clams, fish, grapes, grapefruit juice, kiwi fruit, milk, oranges, peaches, potatoes, soybeans, strawberries, black tea and tomatoes.
Structure
Data?1677000059
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031607 (1-Penten-3-one)


  Mrv1652309272007432D          

  6  5  0  0  0  0            999 V2000
    0.9153   -0.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2008   -0.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6298   -0.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6298   -1.3049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3443   -0.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0587   -0.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  3  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  3  4  2  0  0  0  0
M  END
Download

3D MOL for HMDB0031607 (1-Penten-3-one)

HMDB0031607
     RDKit          3D
1-Penten-3-one
 14 13  0  0  0  0  0  0  0  0999 V2000
   -2.4603    0.4041   -0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1399    0.4370   -0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3724   -0.7765   -0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9708   -1.8814   -0.0906 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1083   -0.8087   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7288    0.5498   -0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9681   -0.5539   -0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0680    1.2753   -0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6660    1.4113   -0.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4776   -1.4035   -0.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4465   -1.3182    0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7651    0.4570    0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2099    1.3281    0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9094    0.8797   -1.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  1  0
  6 14  1  0
M  END
Download

3D SDF for HMDB0031607 (1-Penten-3-one)


  Mrv1652309272007432D          

  6  5  0  0  0  0            999 V2000
    0.9153   -0.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2008   -0.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6298   -0.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6298   -1.3049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3443   -0.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0587   -0.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  3  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  3  4  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031607

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O/c1-3-5(6)4-2/h3H,1,4H2,2H3

> <INCHI_KEY>
JLIDVCMBCGBIEY-UHFFFAOYSA-N

> <FORMULA>
C5H8O

> <MOLECULAR_WEIGHT>
84.1164

> <EXACT_MASS>
84.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
9.451580430570697

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pent-1-en-3-one

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
1.5631086623333332

> <ALOGPS_LOGS>
-0.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.7415103056395775

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
25.4694

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-penten-3-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031607 (1-Penten-3-one)

HMDB0031607
     RDKit          3D
1-Penten-3-one
 14 13  0  0  0  0  0  0  0  0999 V2000
   -2.4603    0.4041   -0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1399    0.4370   -0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3724   -0.7765   -0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9708   -1.8814   -0.0906 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1083   -0.8087   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7288    0.5498   -0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9681   -0.5539   -0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0680    1.2753   -0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6660    1.4113   -0.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4776   -1.4035   -0.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4465   -1.3182    0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7651    0.4570    0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2099    1.3281    0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9094    0.8797   -1.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  1  0
  6 14  1  0
M  END
Download

PDB for HMDB0031607 (1-Penten-3-one)

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0       1.709  -0.126   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.375  -0.896   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.042  -0.896   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.042  -2.436   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.376  -0.126   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.710  -0.896   0.000  0.00  0.00           C+0
CONECT    1    2    3                                                       
CONECT    2    1                                                            
CONECT    3    1    5    4                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0031607 (1-Penten-3-one)

COMPND    HMDB0031607
HETATM    1  C1  UNL     1      -2.460   0.404  -0.386  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.140   0.437  -0.307  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.372  -0.777  -0.152  1.00  0.00           C  
HETATM    4  O1  UNL     1      -0.971  -1.881  -0.091  1.00  0.00           O  
HETATM    5  C4  UNL     1       1.108  -0.809  -0.057  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.729   0.550  -0.140  1.00  0.00           C  
HETATM    7  H1  UNL     1      -2.968  -0.554  -0.332  1.00  0.00           H  
HETATM    8  H2  UNL     1      -3.068   1.275  -0.501  1.00  0.00           H  
HETATM    9  H3  UNL     1      -0.666   1.411  -0.364  1.00  0.00           H  
HETATM   10  H4  UNL     1       1.478  -1.404  -0.912  1.00  0.00           H  
HETATM   11  H5  UNL     1       1.446  -1.318   0.864  1.00  0.00           H  
HETATM   12  H6  UNL     1       2.765   0.457   0.299  1.00  0.00           H  
HETATM   13  H7  UNL     1       1.210   1.328   0.433  1.00  0.00           H  
HETATM   14  H8  UNL     1       1.909   0.880  -1.205  1.00  0.00           H  
CONECT    1    2    2    7    8
CONECT    2    3    9
CONECT    3    4    4    5
CONECT    5    6   10   11
CONECT    6   12   13   14
END
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SMILES for HMDB0031607 (1-Penten-3-one)

CCC(=O)C=C
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INCHI for HMDB0031607 (1-Penten-3-one)

InChI=1S/C5H8O/c1-3-5(6)4-2/h3H,1,4H2,2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-Pentene-3-oneMeSH
Ethyl vinyl ketoneMeSH
EthylvinylketoneMeSH
PentenoneMeSH
Ethylvinyl ketoneMetaCyc, HMDB
4-Penten-3-oneMetaCyc, HMDB
1-Penten-3-one (ethyl vinyl ketone)HMDB
C2H5COCH=ch2HMDB
FEMA 3382HMDB
Ketone, ethyl vinylHMDB
Penten-3-oneHMDB
PropionylethyleneHMDB
Vinyl ethyl ketoneHMDB
1-Penten-3-oneHMDB
Chemical FormulaC5H8O
Average Molecular Weight84.1164
Monoisotopic Molecular Weight84.057514878
IUPAC Namepent-1-en-3-one
Traditional Name1-penten-3-one
CAS Registry Number1629-58-9
SMILES
CCC(=O)C=C
InChI Identifier
InChI=1S/C5H8O/c1-3-5(6)4-2/h3H,1,4H2,2H3
InChI KeyJLIDVCMBCGBIEY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentEnones
Alternative Parents
Substituents
  • Enone
  • Acryloyl-group
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point38.00 °C. @ 60.00 mm HgThe Good Scents Company Information System
Water Solubility21900 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.652 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility20.1 g/LALOGPS
logP0.93ALOGPS
logP1.56ChemAxon
logS-0.62ALOGPS
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity25.47 m³·mol⁻¹ChemAxon
Polarizability9.45 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]+116.62531661259
DarkChem[M-H]-111.47331661259
DeepCCS[M+H]+121.46730932474
DeepCCS[M-H]-118.91730932474
DeepCCS[M-2H]-155.01830932474
DeepCCS[M+Na]+129.6130932474
AllCCS[M+H]+122.232859911
AllCCS[M+H-H2O]+117.632859911
AllCCS[M+NH4]+126.532859911
AllCCS[M+Na]+127.732859911
AllCCS[M-H]-127.232859911
AllCCS[M+Na-2H]-131.832859911
AllCCS[M+HCOO]-136.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-Penten-3-oneCCC(=O)C=C1002.5Standard polar33892256
1-Penten-3-oneCCC(=O)C=C640.7Standard non polar33892256
1-Penten-3-oneCCC(=O)C=C685.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-Penten-3-one,1TMS,isomer #1C=CC(=CC)O[Si](C)(C)C912.1Semi standard non polar33892256
1-Penten-3-one,1TMS,isomer #1C=CC(=CC)O[Si](C)(C)C877.2Standard non polar33892256
1-Penten-3-one,1TBDMS,isomer #1C=CC(=CC)O[Si](C)(C)C(C)(C)C1152.9Semi standard non polar33892256
1-Penten-3-one,1TBDMS,isomer #1C=CC(=CC)O[Si](C)(C)C(C)(C)C1088.7Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 1-Penten-3-one EI-B (Non-derivatized)splash10-0a6r-9000000000-670c8b38aed5c5d2ba072017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Penten-3-one EI-B (Non-derivatized)splash10-0a6r-9000000000-670c8b38aed5c5d2ba072018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Penten-3-one GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6r-9000000000-e92bd036a1618ab1fc3c2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Penten-3-one GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Penten-3-one GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0a4i-9000000000-ac6b116a22428e40c4512015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Penten-3-one 10V, Positive-QTOFsplash10-000i-9000000000-fcfe7a935e7f7c4dd47b2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Penten-3-one 20V, Positive-QTOFsplash10-000i-9000000000-c26d5bdc7b1b2f711f262015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Penten-3-one 40V, Positive-QTOFsplash10-0gb9-9000000000-ae4fcc78d51912ab8c782015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Penten-3-one 10V, Positive-QTOFsplash10-000i-9000000000-fcfe7a935e7f7c4dd47b2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Penten-3-one 20V, Positive-QTOFsplash10-000i-9000000000-c26d5bdc7b1b2f711f262015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Penten-3-one 40V, Positive-QTOFsplash10-0gb9-9000000000-ae4fcc78d51912ab8c782015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Penten-3-one 10V, Negative-QTOFsplash10-001i-9000000000-dfbb6ff9374204f789992015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Penten-3-one 20V, Negative-QTOFsplash10-001i-9000000000-fd47fc9ee1a1f6ffcc192015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Penten-3-one 40V, Negative-QTOFsplash10-014i-9000000000-bc1a25b7d533e70ec8c52015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Penten-3-one 10V, Negative-QTOFsplash10-001i-9000000000-dfbb6ff9374204f789992015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Penten-3-one 20V, Negative-QTOFsplash10-001i-9000000000-fd47fc9ee1a1f6ffcc192015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Penten-3-one 40V, Negative-QTOFsplash10-014i-9000000000-bc1a25b7d533e70ec8c52015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Penten-3-one 10V, Negative-QTOFsplash10-001i-9000000000-1fe8bbf8f6ab17ae0b2b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Penten-3-one 20V, Negative-QTOFsplash10-053r-9000000000-83e8fe15ce5e0de5e1de2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Penten-3-one 40V, Negative-QTOFsplash10-0a4i-9000000000-d336ca800a44e0abca252021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Penten-3-one 10V, Positive-QTOFsplash10-000i-9000000000-8a68a85231e3b30295802021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Penten-3-one 20V, Positive-QTOFsplash10-000i-9000000000-7d34e913a7efe467b9ad2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Penten-3-one 40V, Positive-QTOFsplash10-052u-9000000000-40757e66e26e59de72052021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart 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 Locations
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedNewborn (0-30 days old)Both
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008243
KNApSAcK IDC00035785
Chemspider ID14653
KEGG Compound IDNot Available
BioCyc IDCPD-13218
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15394
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1009141
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. de Lacy Costello B, Amann A, Al-Kateb H, Flynn C, Filipiak W, Khalid T, Osborne D, Ratcliffe NM: A review of the volatiles from the healthy human body. J Breath Res. 2014 Mar;8(1):014001. doi: 10.1088/1752-7155/8/1/014001. Epub 2014 Jan 13. [PubMed:24421258 ]
  2. De Lacy Costello B, Ewen R, Ewer AK, Garner CE, Probert CS, Ratcliffe NM, Smith S: An analysis of volatiles in the headspace of the faeces of neonates. J Breath Res. 2008 Sep;2(3):037023. doi: 10.1088/1752-7155/2/3/037023. Epub 2008 Sep 8. [PubMed:21386183 ]
  3. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .