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Showing metabocard for 4-Hydroxycrotonic acid (HMDB0003381)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2006-08-12 19:55:15 UTC
Update Date2023-02-21 17:16:39 UTC
HMDB IDHMDB0003381
Secondary Accession Numbers
  • HMDB03381
Metabolite Identification
Common Name4-Hydroxycrotonic acid
Description4-Hydroxycrotonic acid was first identified in biopsies of renal tissue from patients with chronic glomerulonephritis. 4-Hydroxycrotonic acid is usually undetectable in normal urine and serum. Experimentally, 4-Hydroxycrotonic acid increases initially with kidney ischemia but later reaches almost control levels. (PMID: 7107749 , 6833421 ).
Structure
Data?1676999799
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0003381 (4-Hydroxycrotonic acid)


  Mrv0541 02231219422D          

  7  6  0  0  0  0            999 V2000
   23.8347  -11.0864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2622  -11.4989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9767  -10.2614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1201  -11.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4057  -11.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6912  -11.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9767  -11.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
M  END
Download

3D MOL for HMDB0003381 (4-Hydroxycrotonic acid)

HMDB0003381
     RDKit          3D
4-Hydroxycrotonic acid
 13 12  0  0  0  0  0  0  0  0999 V2000
    1.8180   -1.1540   -1.3345 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8619   -0.2122   -0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0398    0.4957   -0.3866 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808    0.0919    0.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4508   -0.5624    0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6511   -0.2362    0.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6702    0.0914    0.1011 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2965    1.2917   -0.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7489    0.9276    0.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5224   -1.3762   -0.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    0.6308    1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9761   -1.0738    1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7219    1.0855   -0.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  1  0
  7 13  1  0
M  END
Download

3D SDF for HMDB0003381 (4-Hydroxycrotonic acid)


  Mrv0541 02231219422D          

  7  6  0  0  0  0            999 V2000
   23.8347  -11.0864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2622  -11.4989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9767  -10.2614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1201  -11.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4057  -11.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6912  -11.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9767  -11.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0003381

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O3/c5-3-1-2-4(6)7/h1-2,5H,3H2,(H,6,7)/b2-1+

> <INCHI_KEY>
RMQJECWPWQIIPW-OWOJBTEDSA-N

> <FORMULA>
C4H6O3

> <MOLECULAR_WEIGHT>
102.0886

> <EXACT_MASS>
102.031694058

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
9.340497730779669

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-4-hydroxybut-2-enoic acid

> <ALOGPS_LOGP>
-0.31

> <JCHEM_LOGP>
-0.3611888693333335

> <ALOGPS_LOGS>
0.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.643719973318369

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.445132728497078

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5471423248043683

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
24.739599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxycrotonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0003381 (4-Hydroxycrotonic acid)

HMDB0003381
     RDKit          3D
4-Hydroxycrotonic acid
 13 12  0  0  0  0  0  0  0  0999 V2000
    1.8180   -1.1540   -1.3345 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8619   -0.2122   -0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0398    0.4957   -0.3866 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808    0.0919    0.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4508   -0.5624    0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6511   -0.2362    0.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6702    0.0914    0.1011 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2965    1.2917   -0.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7489    0.9276    0.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5224   -1.3762   -0.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    0.6308    1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9761   -1.0738    1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7219    1.0855   -0.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  1  0
  7 13  1  0
M  END
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PDB for HMDB0003381 (4-Hydroxycrotonic acid)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      44.491 -20.695   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      37.823 -21.465   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      39.157 -19.155   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      43.158 -21.465   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      41.824 -20.695   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      40.490 -21.465   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      39.157 -20.695   0.000  0.00  0.00           C+0
CONECT    1    4                                                            
CONECT    2    7                                                            
CONECT    3    7                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    2    3    6                                                  
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0003381 (4-Hydroxycrotonic acid)

COMPND    HMDB0003381
HETATM    1  O1  UNL     1       1.818  -1.154  -1.334  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.862  -0.212  -0.513  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.040   0.496  -0.387  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.681   0.092   0.264  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.451  -0.562   0.166  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.651  -0.236   0.971  1.00  0.00           C  
HETATM    7  O3  UNL     1      -2.670   0.091   0.101  1.00  0.00           O  
HETATM    8  H1  UNL     1       3.297   1.292  -0.950  1.00  0.00           H  
HETATM    9  H2  UNL     1       0.749   0.928   0.981  1.00  0.00           H  
HETATM   10  H3  UNL     1      -0.522  -1.376  -0.530  1.00  0.00           H  
HETATM   11  H4  UNL     1      -1.453   0.631   1.631  1.00  0.00           H  
HETATM   12  H5  UNL     1      -1.976  -1.074   1.617  1.00  0.00           H  
HETATM   13  H6  UNL     1      -2.722   1.086  -0.024  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3    8
CONECT    4    5    5    9
CONECT    5    6   10
CONECT    6    7   11   12
CONECT    7   13
END
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SMILES for HMDB0003381 (4-Hydroxycrotonic acid)

OC\C=C\C(O)=O
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INCHI for HMDB0003381 (4-Hydroxycrotonic acid)

InChI=1S/C4H6O3/c5-3-1-2-4(6)7/h1-2,5H,3H2,(H,6,7)/b2-1+
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-HydroxycrotonateGenerator
trans-4-Hydroxycrotonic acidChEMBL, HMDB, MeSH
trans-4-HydroxycrotonateGenerator, HMDB
4-Hydroxy-2-butenoateHMDB
4-Hydroxy-2-butenoic acidHMDB
4-Hydroxy-crotonic acidHMDB
gamma-Hydroxy-crotonic acidHMDB
gamma-Hydroxycrotonic acidHMDB
4-Hydroxy-2-butenoic acid, (e)-isomerMeSH, HMDB
4-Hydroxy-2-butenoic acid, (Z)-isomerMeSH, HMDB
4-Hydroxy-2-butenoic acid, sodium salt, (e)-isomerMeSH, HMDB
4-Hydroxy-crotonateGenerator, HMDB
Chemical FormulaC4H6O3
Average Molecular Weight102.0886
Monoisotopic Molecular Weight102.031694058
IUPAC Name(2E)-4-hydroxybut-2-enoic acid
Traditional Name4-hydroxycrotonic acid
CAS Registry Number24587-49-3
SMILES
OC\C=C\C(O)=O
InChI Identifier
InChI=1S/C4H6O3/c5-3-1-2-4(6)7/h1-2,5H,3H2,(H,6,7)/b2-1+
InChI KeyRMQJECWPWQIIPW-OWOJBTEDSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentHydroxy fatty acids
Alternative Parents
Substituents
  • Hydroxy fatty acid
  • Unsaturated fatty acid
  • Straight chain fatty acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateSolid
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 Solubility231 g/LALOGPS
logP-0.31ALOGPS
logP-0.36ChemAxon
logS0.36ALOGPS
pKa (Strongest Acidic)4.45ChemAxon
pKa (Strongest Basic)-2.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity24.74 m³·mol⁻¹ChemAxon
Polarizability9.34 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+122.34831661259
DarkChem[M-H]-115.05631661259
DeepCCS[M+H]+128.77930932474
DeepCCS[M-H]-125.9830932474
DeepCCS[M-2H]-162.34730932474
DeepCCS[M+Na]+137.03830932474
AllCCS[M+H]+125.232859911
AllCCS[M+H-H2O]+120.932859911
AllCCS[M+NH4]+129.332859911
AllCCS[M+Na]+130.532859911
AllCCS[M-H]-123.532859911
AllCCS[M+Na-2H]-127.332859911
AllCCS[M+HCOO]-131.532859911

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, 2022.1.37 minutes32390414
Predicted by Siyang on May 30, 20229.4888 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.93 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid109.1 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid942.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid360.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid72.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid239.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid75.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid274.7 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 Acid305.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)327.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid654.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid110.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid933.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid230.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid270.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate721.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA254.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water258.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Hydroxycrotonic acidOC\C=C\C(O)=O2269.2Standard polar33892256
4-Hydroxycrotonic acidOC\C=C\C(O)=O1153.2Standard non polar33892256
4-Hydroxycrotonic acidOC\C=C\C(O)=O1090.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Hydroxycrotonic acid,1TMS,isomer #1C[Si](C)(C)OC/C=C/C(=O)O1207.3Semi standard non polar33892256
4-Hydroxycrotonic acid,1TMS,isomer #2C[Si](C)(C)OC(=O)/C=C/CO1169.1Semi standard non polar33892256
4-Hydroxycrotonic acid,2TMS,isomer #1C[Si](C)(C)OC/C=C/C(=O)O[Si](C)(C)C1284.9Semi standard non polar33892256
4-Hydroxycrotonic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC/C=C/C(=O)O1454.0Semi standard non polar33892256
4-Hydroxycrotonic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)/C=C/CO1385.2Semi standard non polar33892256
4-Hydroxycrotonic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC/C=C/C(=O)O[Si](C)(C)C(C)(C)C1711.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxycrotonic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9000000000-8fb2f9357973607769fd2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxycrotonic acid GC-MS (2 TMS) - 70eV, Positivesplash10-05fr-9620000000-27fa08857e012141c68c2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxycrotonic 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-Hydroxycrotonic acid 10V, Positive-QTOFsplash10-000i-9100000000-c7960a3c750fb74a6bb52017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxycrotonic acid 20V, Positive-QTOFsplash10-000f-9000000000-2d82bb53f35e31b1c18a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxycrotonic acid 40V, Positive-QTOFsplash10-000l-9000000000-79dec3310e408eb4b9c72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxycrotonic acid 10V, Negative-QTOFsplash10-0udi-7900000000-238d1b11229e8e8d913f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxycrotonic acid 20V, Negative-QTOFsplash10-0ue9-9300000000-3868182d3f88bc2ab9252017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxycrotonic acid 40V, Negative-QTOFsplash10-0a5l-9000000000-34a710d95fdcde102c672017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxycrotonic acid 10V, Negative-QTOFsplash10-0ul0-9400000000-55c28706688c4b4dcea82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxycrotonic acid 20V, Negative-QTOFsplash10-05o0-9000000000-57bbaf4883f148891a4e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxycrotonic acid 40V, Negative-QTOFsplash10-052r-9000000000-e6590909798fcf08a23f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxycrotonic acid 10V, Positive-QTOFsplash10-000l-9000000000-167fa6400146357d8a5d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxycrotonic acid 20V, Positive-QTOFsplash10-052o-9000000000-3c4729a0ff72d091d2572021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxycrotonic acid 40V, Positive-QTOFsplash10-000f-9000000000-81463c00d4e24e43c2592021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB023160
KNApSAcK IDNot Available
Chemspider ID4825947
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkT-HCA
METLIN IDNot Available
PubChem Compound6155526
PDB IDNot Available
ChEBI ID553775
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Niwa T, Maeda K, Asada H, Shibata M, Ohki T, Saito A, Furukawa H: Gas chromatographic-mass spectrometric analysis of organic acids in renal tissue biopsy: identification of 4-hydroxybutyric acid and 4-hydroxy-2-butenoic acid. J Chromatogr. 1982 Jun 11;230(1):1-6. [PubMed:7107749 ]
  2. Niwa T, Yamamoto N, Asada H, Kawanishi A, Yokoyama M, Maeda K, Ohki T: Ischemic change of organic acids in kidney. J Chromatogr. 1983 Feb 11;272(2):227-32. [PubMed:6833421 ]