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Showing metabocard for 4-Pentenoic acid (HMDB0031602)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:44:18 UTC
Update Date2023-02-21 17:20:57 UTC
HMDB IDHMDB0031602
Secondary Accession Numbers
  • HMDB31602
Metabolite Identification
Common Name4-Pentenoic acid
Description4-Pentenoic acid, also known as 4-pentenoate or allyl acetic acid, belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain. Based on a literature review a significant number of articles have been published on 4-Pentenoic acid.
Structure
Data?1677000057
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031602 (4-Pentenoic acid)


  Mrv1652304272018562D          

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
M  END
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3D MOL for HMDB0031602 (4-Pentenoic acid)

HMDB0031602
     RDKit          3D
4-Pentenoic acid
 15 14  0  0  0  0  0  0  0  0999 V2000
    2.6154   -0.0218    0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5007    0.6655    0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3508   -0.0100   -0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7881    0.0260    0.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9469   -0.6479   -0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0627   -1.9009   -0.1551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9099    0.1602   -0.7289 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5069    0.3996    0.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6568   -1.0403   -0.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4818    1.6922    0.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6227   -1.0569   -0.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0497    0.4557   -1.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713    1.0616    0.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4368   -0.5113    1.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5691    0.7283   -0.2381 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
  4  5  1  0
  5  6  2  0
  5  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  7 15  1  0
M  END
Download

3D SDF for HMDB0031602 (4-Pentenoic acid)


  Mrv1652304272018562D          

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031602

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h2H,1,3-4H2,(H,6,7)

> <INCHI_KEY>
HVAMZGADVCBITI-UHFFFAOYSA-N

> <FORMULA>
C5H8O2

> <MOLECULAR_WEIGHT>
100.1158

> <EXACT_MASS>
100.0524295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
10.343458290193247

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pent-4-enoic acid

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
1.062339476333333

> <ALOGPS_LOGS>
-0.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.88728129985372

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
26.5167

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.34e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-pentenoic acid

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031602 (4-Pentenoic acid)

HMDB0031602
     RDKit          3D
4-Pentenoic acid
 15 14  0  0  0  0  0  0  0  0999 V2000
    2.6154   -0.0218    0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5007    0.6655    0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3508   -0.0100   -0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7881    0.0260    0.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9469   -0.6479   -0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0627   -1.9009   -0.1551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9099    0.1602   -0.7289 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5069    0.3996    0.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6568   -1.0403   -0.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4818    1.6922    0.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6227   -1.0569   -0.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0497    0.4557   -1.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713    1.0616    0.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4368   -0.5113    1.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5691    0.7283   -0.2381 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
  4  5  1  0
  5  6  2  0
  5  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  7 15  1  0
M  END
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PDB for HMDB0031602 (4-Pentenoic acid)

HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.668   0.770   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       5.335  -1.540   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0031602 (4-Pentenoic acid)

COMPND    HMDB0031602
HETATM    1  C1  UNL     1       2.615  -0.022   0.270  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.501   0.665   0.100  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.351  -0.010  -0.539  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.788   0.026   0.479  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.947  -0.648  -0.146  1.00  0.00           C  
HETATM    6  O1  UNL     1      -2.063  -1.901  -0.155  1.00  0.00           O  
HETATM    7  O2  UNL     1      -2.910   0.160  -0.729  1.00  0.00           O  
HETATM    8  H1  UNL     1       3.507   0.400   0.731  1.00  0.00           H  
HETATM    9  H2  UNL     1       2.657  -1.040  -0.056  1.00  0.00           H  
HETATM   10  H3  UNL     1       1.482   1.692   0.437  1.00  0.00           H  
HETATM   11  H4  UNL     1       0.623  -1.057  -0.769  1.00  0.00           H  
HETATM   12  H5  UNL     1       0.050   0.456  -1.495  1.00  0.00           H  
HETATM   13  H6  UNL     1      -1.071   1.062   0.720  1.00  0.00           H  
HETATM   14  H7  UNL     1      -0.437  -0.511   1.393  1.00  0.00           H  
HETATM   15  H8  UNL     1      -3.569   0.728  -0.238  1.00  0.00           H  
CONECT    1    2    2    8    9
CONECT    2    3   10
CONECT    3    4   11   12
CONECT    4    5   13   14
CONECT    5    6    6    7
CONECT    7   15
END
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SMILES for HMDB0031602 (4-Pentenoic acid)

OC(=O)CCC=C
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INCHI for HMDB0031602 (4-Pentenoic acid)

InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h2H,1,3-4H2,(H,6,7)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-Vinylpropionic acidChEBI
4-Penten-1-Oic acidChEBI
4-Pentenic acidChEBI
4-PentensaeureChEBI
Allyl acetic acidChEBI
Allylacetic acidChEBI
AllylessigsaeureChEBI
Delta(4)-Pentenoic acidChEBI
3-VinylpropionateGenerator
4-Penten-1-OateGenerator
4-PentenateGenerator
Allyl acetateGenerator
AllylacetateGenerator
delta(4)-PentenoateGenerator
Δ(4)-pentenoateGenerator
Δ(4)-pentenoic acidGenerator
4-PentenoateGenerator
4-Pentenoic acid, potassium saltMeSH
4-Pentenoic acid, sodium saltMeSH
Pent-4-enoateMeSH
3-Butene-1-carboxylic acidHMDB
Delta4-Pentenoic acidHMDB
FEMA 2843HMDB
Pent-4-enoic acidHMDB
4-Pentenoic acidChEBI
Chemical FormulaC5H8O2
Average Molecular Weight100.1158
Monoisotopic Molecular Weight100.0524295
IUPAC Namepent-4-enoic acid
Traditional Name4-pentenoic acid
CAS Registry Number591-80-0
SMILES
OC(=O)CCC=C
InChI Identifier
InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h2H,1,3-4H2,(H,6,7)
InChI KeyHVAMZGADVCBITI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentStraight chain fatty acids
Alternative Parents
Substituents
  • Unsaturated fatty acid
  • Straight chain fatty acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Health effectOrganoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-22.5 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility63.4 g/LALOGPS
logP0.87ALOGPS
logP1.06ChemAxon
logS-0.2ALOGPS
pKa (Strongest Acidic)4.89ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity26.52 m³·mol⁻¹ChemAxon
Polarizability10.34 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]+121.51331661259
DarkChem[M-H]-116.44131661259
DeepCCS[M+H]+124.42230932474
DeepCCS[M-H]-122.39430932474
DeepCCS[M-2H]-157.9430932474
DeepCCS[M+Na]+132.28530932474
AllCCS[M+H]+125.132859911
AllCCS[M+H-H2O]+120.732859911
AllCCS[M+NH4]+129.332859911
AllCCS[M+Na]+130.532859911
AllCCS[M-H]-124.832859911
AllCCS[M+Na-2H]-128.632859911
AllCCS[M+HCOO]-132.832859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.2.29 minutes32390414
Predicted by Siyang on May 30, 202210.0221 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.1 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid80.9 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1324.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid354.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid115.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid243.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid120.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid311.7 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid419.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)124.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid783.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid293.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid938.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid245.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid296.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate553.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA278.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water129.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Pentenoic acidOC(=O)CCC=C1718.4Standard polar33892256
4-Pentenoic acidOC(=O)CCC=C817.6Standard non polar33892256
4-Pentenoic acidOC(=O)CCC=C873.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Pentenoic acid,1TMS,isomer #1C=CCCC(=O)O[Si](C)(C)C945.7Semi standard non polar33892256
4-Pentenoic acid,1TBDMS,isomer #1C=CCCC(=O)O[Si](C)(C)C(C)(C)C1182.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Pentenoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f96-9000000000-98b9cc05685722e324b12017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Pentenoic acid GC-MS (1 TMS) - 70eV, Positivesplash10-05ic-9100000000-e6b999d6b4efc2e7fc662017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Pentenoic acid 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 - 4-Pentenoic acid 10V, Positive-QTOFsplash10-0ue9-9600000000-5e2804320ad3cb15644d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Pentenoic acid 20V, Positive-QTOFsplash10-0a59-9100000000-61f88ee9e349db6d5d5b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Pentenoic acid 40V, Positive-QTOFsplash10-052f-9000000000-6a2907da2fd0d71359532016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Pentenoic acid 10V, Negative-QTOFsplash10-0002-9000000000-3aa83ae262324f9d463d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Pentenoic acid 20V, Negative-QTOFsplash10-052b-9000000000-0a65fea009630d47f3bc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Pentenoic acid 40V, Negative-QTOFsplash10-0a4l-9000000000-03b83288cbd11381a12c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Pentenoic acid 10V, Negative-QTOFsplash10-001j-9000000000-0dd140a743f97f58b9f92021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Pentenoic acid 20V, Negative-QTOFsplash10-053r-9000000000-ca523d147b1f90805ea72021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Pentenoic acid 40V, Negative-QTOFsplash10-052f-9000000000-b455e7eaf49823bc80b22021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Pentenoic acid 10V, Positive-QTOFsplash10-0536-9000000000-c181af77c4263caf8e7c2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Pentenoic acid 20V, Positive-QTOFsplash10-0a4i-9000000000-b1d2cbcb3c9d4aedaf552021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Pentenoic acid 40V, Positive-QTOFsplash10-0a4i-9000000000-90ad2e576135b2a2b63a2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C 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
  • Membrane
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Schizophrenia		 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothBladder cancer details
Associated Disorders and Diseases
Disease References
Schizophrenia
  1. Yang J, Chen T, Sun L, Zhao Z, Qi X, Zhou K, Cao Y, Wang X, Qiu Y, Su M, Zhao A, Wang P, Yang P, Wu J, Feng G, He L, Jia W, Wan C: Potential metabolite markers of schizophrenia. Mol Psychiatry. 2013 Jan;18(1):67-78. doi: 10.1038/mp.2011.131. Epub 2011 Oct 25. [PubMed:22024767 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008235
KNApSAcK IDC00038105
Chemspider ID55085
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPentenoic acid
METLIN IDNot Available
PubChem Compound61138
PDB IDNot Available
ChEBI ID35936
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. Hurst JS, Bazan HE, Balazy M: The incorporation and release of 12(S)-hydroxyeicosatetraenoic acid and its major metabolite, 8(S)-hydroxyhexadecatrienoic acid, from rabbit corneal lipids. Exp Eye Res. 1994 Jul;59(1):97-105. [PubMed:7835402 ]
  2. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  3. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  4. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  5. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  6. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  7. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.