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Showing metabocard for 1-Penten-3-ol (HMDB0031605)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:44:19 UTC
Update Date2023-02-21 17:20:58 UTC
HMDB IDHMDB0031605
Secondary Accession Numbers
  • HMDB31605
Metabolite Identification
Common Name1-Penten-3-ol
Description1-Penten-3-ol, also known as fema 3584, 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). 1-Penten-3-ol exists in all eukaryotes, ranging from yeast to humans. 1-Penten-3-ol is a bitter and fruity tasting compound. 1-Penten-3-ol is found, on average, in the highest concentration within a few different foods, such as tea, milk (cow), and safflowers and in a lower concentration in kohlrabis. 1-Penten-3-ol has also been detected, but not quantified, in several different foods, such as mung beans, rabbiteye blueberries, pomes, cauliflowers, and evergreen blackberries.
Structure
Data?1677000058
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031605 (1-Penten-3-ol)


  Mrv1652305261923512D          

  6  5  0  0  0  0            999 V2000
    0.8250   -1.4289    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
    1.2375   -0.7145    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  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  1  0  0  0  0
M  END
Download

3D MOL for HMDB0031605 (1-Penten-3-ol)

HMDB0031605
     RDKit          3D
1-Penten-3-ol
 16 15  0  0  0  0  0  0  0  0999 V2000
    2.2983    0.3994   -0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1811    0.5452    0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3540   -0.6132    0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0154   -0.6132    1.8345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8813   -0.7259   -0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7134    0.5289   -0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9349    1.2107   -0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6022   -0.5953   -0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9266    1.5800    0.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9474   -1.5346    0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8654   -0.1707    2.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   -1.6422   -0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4937   -0.8096   -1.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670    1.2413    0.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7413    0.2075    0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8375    0.9915   -1.2480 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
  1  7  1  0
  1  8  1  0
  2  9  1  0
  3 10  1  0
  4 11  1  0
  5 12  1  0
  5 13  1  0
  6 14  1  0
  6 15  1  0
  6 16  1  0
M  END
Download

3D SDF for HMDB0031605 (1-Penten-3-ol)


  Mrv1652305261923512D          

  6  5  0  0  0  0            999 V2000
    0.8250   -1.4289    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
    1.2375   -0.7145    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  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  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031605

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O/c1-3-5(6)4-2/h3,5-6H,1,4H2,2H3

> <INCHI_KEY>
VHVMXWZXFBOANQ-UHFFFAOYSA-N

> <FORMULA>
C5H10O

> <MOLECULAR_WEIGHT>
86.1323

> <EXACT_MASS>
86.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
10.176085332011475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.13

> <JCHEM_LOGP>
1.151770174333333

> <ALOGPS_LOGS>
-0.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.455989439429448

> <JCHEM_PKA_STRONGEST_BASIC>
-1.724550219193559

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
26.366799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.45e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-penten-3-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031605 (1-Penten-3-ol)

HMDB0031605
     RDKit          3D
1-Penten-3-ol
 16 15  0  0  0  0  0  0  0  0999 V2000
    2.2983    0.3994   -0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1811    0.5452    0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3540   -0.6132    0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0154   -0.6132    1.8345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8813   -0.7259   -0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7134    0.5289   -0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9349    1.2107   -0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6022   -0.5953   -0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9266    1.5800    0.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9474   -1.5346    0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8654   -0.1707    2.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   -1.6422   -0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4937   -0.8096   -1.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670    1.2413    0.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7413    0.2075    0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8375    0.9915   -1.2480 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
  1  7  1  0
  1  8  1  0
  2  9  1  0
  3 10  1  0
  4 11  1  0
  5 12  1  0
  5 13  1  0
  6 14  1  0
  6 15  1  0
  6 16  1  0
M  END
Download

PDB for HMDB0031605 (1-Penten-3-ol)

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  C   UNK     0       1.540  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   2.667   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       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    5                                                       
CONECT    5    3    4    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 HMDB0031605 (1-Penten-3-ol)

COMPND    HMDB0031605
HETATM    1  C1  UNL     1       2.298   0.399  -0.578  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.181   0.545   0.125  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.354  -0.613   0.498  1.00  0.00           C  
HETATM    4  O1  UNL     1      -0.015  -0.613   1.835  1.00  0.00           O  
HETATM    5  C4  UNL     1      -0.881  -0.726  -0.394  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.713   0.529  -0.251  1.00  0.00           C  
HETATM    7  H1  UNL     1       2.935   1.211  -0.875  1.00  0.00           H  
HETATM    8  H2  UNL     1       2.602  -0.595  -0.881  1.00  0.00           H  
HETATM    9  H3  UNL     1       0.927   1.580   0.403  1.00  0.00           H  
HETATM   10  H4  UNL     1       0.947  -1.535   0.325  1.00  0.00           H  
HETATM   11  H5  UNL     1      -0.865  -0.171   2.012  1.00  0.00           H  
HETATM   12  H6  UNL     1      -1.429  -1.642  -0.101  1.00  0.00           H  
HETATM   13  H7  UNL     1      -0.494  -0.810  -1.431  1.00  0.00           H  
HETATM   14  H8  UNL     1      -1.267   1.241   0.494  1.00  0.00           H  
HETATM   15  H9  UNL     1      -2.741   0.208   0.068  1.00  0.00           H  
HETATM   16  H10 UNL     1      -1.838   0.992  -1.248  1.00  0.00           H  
CONECT    1    2    2    7    8
CONECT    2    3    9
CONECT    3    4    5   10
CONECT    4   11
CONECT    5    6   12   13
CONECT    6   14   15   16
END
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SMILES for HMDB0031605 (1-Penten-3-ol)

CCC(O)C=C
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INCHI for HMDB0031605 (1-Penten-3-ol)

InChI=1S/C5H10O/c1-3-5(6)4-2/h3,5-6H,1,4H2,2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-Ethylallyl alcoholHMDB
1-Penten-3-ol (e)HMDB
1-Pentene-3-olHMDB
alpha-Ethylallyl alcoholHMDB
Ethyl vinyl carbinolHMDB
EthylvinylcarbinolHMDB
FEMA 3584HMDB
Penten-3-olHMDB
Vinyl ethyl carbinolHMDB
1-Penten-3-olMeSH
Chemical FormulaC5H10O
Average Molecular Weight86.1323
Monoisotopic Molecular Weight86.073164942
IUPAC Namepent-1-en-3-ol
Traditional Name1-penten-3-ol
CAS Registry Number616-25-1
SMILES
CCC(O)C=C
InChI Identifier
InChI=1S/C5H10O/c1-3-5(6)4-2/h3,5-6H,1,4H2,2H3
InChI KeyVHVMXWZXFBOANQ-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
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point114.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility90.1 mg/mL at 25 °CNot Available
LogP0.991 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility54.5 g/LALOGPS
logP1.13ALOGPS
logP1.15ChemAxon
logS-0.2ALOGPS
pKa (Strongest Acidic)17.46ChemAxon
pKa (Strongest Basic)-1.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity26.37 m³·mol⁻¹ChemAxon
Polarizability10.18 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]+117.79631661259
DarkChem[M-H]-111.82131661259
DeepCCS[M+H]+125.67230932474
DeepCCS[M-H]-123.11530932474
DeepCCS[M-2H]-159.30430932474
DeepCCS[M+Na]+133.78430932474
AllCCS[M+H]+124.332859911
AllCCS[M+H-H2O]+119.832859911
AllCCS[M+NH4]+128.532859911
AllCCS[M+Na]+129.732859911
AllCCS[M-H]-129.232859911
AllCCS[M+Na-2H]-133.932859911
AllCCS[M+HCOO]-138.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-Penten-3-olCCC(O)C=C1129.2Standard polar33892256
1-Penten-3-olCCC(O)C=C648.3Standard non polar33892256
1-Penten-3-olCCC(O)C=C676.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-Penten-3-ol,1TMS,isomer #1C=CC(CC)O[Si](C)(C)C822.6Semi standard non polar33892256
1-Penten-3-ol,1TBDMS,isomer #1C=CC(CC)O[Si](C)(C)C(C)(C)C1038.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 1-Penten-3-ol EI-B (Non-derivatized)splash10-0ar0-9000000000-060003f5465df3a7a5532017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Penten-3-ol EI-B (Non-derivatized)splash10-0a4l-9000000000-231a05f5a8e181c5b6452017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Penten-3-ol EI-B (Non-derivatized)splash10-0ar0-9000000000-060003f5465df3a7a5532018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Penten-3-ol EI-B (Non-derivatized)splash10-0a4l-9000000000-231a05f5a8e181c5b6452018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Penten-3-ol GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9000000000-045861471ae7fc462a182016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Penten-3-ol GC-MS (1 TMS) - 70eV, Positivesplash10-00fu-9200000000-8c099686570b5f898b2d2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Penten-3-ol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Penten-3-ol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0a4i-9000000000-c717309ef4adac9bc2f72015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Penten-3-ol 10V, Positive-QTOFsplash10-014r-9000000000-394ebb2f9c20ae0885722016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Penten-3-ol 20V, Positive-QTOFsplash10-014r-9000000000-c39063f6319de2fb7ed32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Penten-3-ol 40V, Positive-QTOFsplash10-0gbc-9000000000-7ad6c3464a926950940e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Penten-3-ol 10V, Negative-QTOFsplash10-000i-9000000000-8f79399f8542f430f6272016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Penten-3-ol 20V, Negative-QTOFsplash10-000i-9000000000-bf23b88c8cc11c5530e12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Penten-3-ol 40V, Negative-QTOFsplash10-05n0-9000000000-7346130b16fc117f146c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Penten-3-ol 10V, Positive-QTOFsplash10-014l-9000000000-26b367c0569649474ea52021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Penten-3-ol 20V, Positive-QTOFsplash10-0006-9000000000-46fc45c160fb29a1cdc62021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Penten-3-ol 40V, Positive-QTOFsplash10-000f-9000000000-916d7772ec5ad67913872021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Penten-3-ol 10V, Negative-QTOFsplash10-000i-9000000000-2091e44a102d8284a8132021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Penten-3-ol 20V, Negative-QTOFsplash10-0a4r-9000000000-9ffdef368542bc10246d2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Penten-3-ol 40V, Negative-QTOFsplash10-0a4i-9000000000-57b88aacf20a492b53fd2021-09-25Wishart 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+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedNewborn (0-30 days old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Clostridium difficile infection		 details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008240
KNApSAcK IDC00053660
Chemspider ID11525
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12020
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1027961
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.. .