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Showing metabocard for 2-hydroxyacrylic Acid (HMDB0062676)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-23 05:27:24 UTC
Update Date2023-02-21 17:31:05 UTC
HMDB IDHMDB0062676
Secondary Accession Numbers
  • HMDB62676
Metabolite Identification
Common Name2-hydroxyacrylic Acid
Description2-hydroxyacrylic acid belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH. An alpha,beta-unsaturated monocarboxylic acid that is acrylic acid substituted by a hydroxy group at position 2. 2-hydroxyacrylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1677000665
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062676 (2-hydroxyacrylic Acid)


  Mrv1652303231706272D          

  6  5  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 O   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
    2.0625    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
    1.2375   -0.7145    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
M  END
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3D MOL for HMDB0062676 (2-hydroxyacrylic Acid)

HMDB0062676
     RDKit          3D
2-hydroxyacrylic Acid
 10  9  0  0  0  0  0  0  0  0999 V2000
   -1.4484   -0.3648   -0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3965    0.1812    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4677    1.3209    0.8825 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8893   -0.4535   -0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9677   -1.4953   -0.8152 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0030    0.1109    0.4924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3922   -1.2496   -1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3925    0.1224   -0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5089    2.2086    0.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7461   -0.3807    0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  1  7  1  0
  1  8  1  0
  3  9  1  0
  6 10  1  0
M  END
Download

3D SDF for HMDB0062676 (2-hydroxyacrylic Acid)


  Mrv1652303231706272D          

  6  5  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 O   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
    2.0625    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
    1.2375   -0.7145    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062676

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H4O3/c1-2(4)3(5)6/h4H,1H2,(H,5,6)

> <INCHI_KEY>
FEWFXBUNENSNBQ-UHFFFAOYSA-N

> <FORMULA>
C3H4O3

> <MOLECULAR_WEIGHT>
88.062

> <EXACT_MASS>
88.016043989

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
7.259078627424348

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxyprop-2-enoic acid

> <ALOGPS_LOGP>
-0.09

> <JCHEM_LOGP>
0.01428961133333334

> <ALOGPS_LOGS>
0.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.298449931649747

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5918540842426996

> <JCHEM_PKA_STRONGEST_BASIC>
-5.970385047308334

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
19.2588

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxyprop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0062676 (2-hydroxyacrylic Acid)

HMDB0062676
     RDKit          3D
2-hydroxyacrylic Acid
 10  9  0  0  0  0  0  0  0  0999 V2000
   -1.4484   -0.3648   -0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3965    0.1812    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4677    1.3209    0.8825 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8893   -0.4535   -0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9677   -1.4953   -0.8152 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0030    0.1109    0.4924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3922   -1.2496   -1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3925    0.1224   -0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5089    2.2086    0.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7461   -0.3807    0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  1  7  1  0
  1  8  1  0
  3  9  1  0
  6 10  1  0
M  END
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PDB for HMDB0062676 (2-hydroxyacrylic Acid)

HEADER    PROTEIN                                 23-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAR-17         0                                  
HETATM    1  O   UNK     0       1.540   2.667   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0062676 (2-hydroxyacrylic Acid)

COMPND    HMDB0062676
HETATM    1  C1  UNL     1      -1.448  -0.365  -0.470  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.396   0.181   0.102  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.468   1.321   0.883  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.889  -0.454  -0.104  1.00  0.00           C  
HETATM    5  O2  UNL     1       0.968  -1.495  -0.815  1.00  0.00           O  
HETATM    6  O3  UNL     1       2.003   0.111   0.492  1.00  0.00           O  
HETATM    7  H1  UNL     1      -1.392  -1.250  -1.076  1.00  0.00           H  
HETATM    8  H2  UNL     1      -2.392   0.122  -0.304  1.00  0.00           H  
HETATM    9  H3  UNL     1      -0.509   2.209   0.363  1.00  0.00           H  
HETATM   10  H4  UNL     1       2.746  -0.381   0.930  1.00  0.00           H  
CONECT    1    2    2    7    8
CONECT    2    3    4
CONECT    3    9
CONECT    4    5    5    6
CONECT    6   10
END
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SMILES for HMDB0062676 (2-hydroxyacrylic Acid)

OC(=C)C(O)=O
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INCHI for HMDB0062676 (2-hydroxyacrylic Acid)

InChI=1S/C3H4O3/c1-2(4)3(5)6/h4H,1H2,(H,5,6)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-HydroxyacrylateGenerator
Chemical FormulaC3H4O3
Average Molecular Weight88.062
Monoisotopic Molecular Weight88.016043989
IUPAC Name2-hydroxyprop-2-enoic acid
Traditional Name2-hydroxyprop-2-enoic acid
CAS Registry NumberNot Available
SMILES
OC(=C)C(O)=O
InChI Identifier
InChI=1S/C3H4O3/c1-2(4)3(5)6/h4H,1H2,(H,5,6)
InChI KeyFEWFXBUNENSNBQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acids
Direct ParentCarboxylic acids
Alternative Parents
Substituents
  • Monocarboxylic acid or derivatives
  • Enol
  • Carboxylic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility139 g/lALOGPS
LogP-0.09ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.09ALOGPS
logP0.014ChemAxon
logS0.2ALOGPS
pKa (Strongest Acidic)3.59ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity19.26 m³·mol⁻¹ChemAxon
Polarizability7.26 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
DeepCCS[M+H]+122.20630932474
DeepCCS[M-H]-119.40930932474
DeepCCS[M-2H]-155.80130932474
DeepCCS[M+Na]+130.37330932474
AllCCS[M+H]+125.232859911
AllCCS[M+H-H2O]+120.732859911
AllCCS[M+NH4]+129.332859911
AllCCS[M+Na]+130.532859911
AllCCS[M-H]-121.932859911
AllCCS[M+Na-2H]-126.632859911
AllCCS[M+HCOO]-131.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-hydroxyacrylic AcidOC(=C)C(O)=O1951.7Standard polar33892256
2-hydroxyacrylic AcidOC(=C)C(O)=O1142.3Standard non polar33892256
2-hydroxyacrylic AcidOC(=C)C(O)=O878.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-hydroxyacrylic Acid,1TMS,isomer #1C=C(O[Si](C)(C)C)C(=O)O974.2Semi standard non polar33892256
2-hydroxyacrylic Acid,1TMS,isomer #2C=C(O)C(=O)O[Si](C)(C)C956.2Semi standard non polar33892256
2-hydroxyacrylic Acid,2TMS,isomer #1C=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C1125.2Semi standard non polar33892256
2-hydroxyacrylic Acid,1TBDMS,isomer #1C=C(O[Si](C)(C)C(C)(C)C)C(=O)O1219.7Semi standard non polar33892256
2-hydroxyacrylic Acid,1TBDMS,isomer #2C=C(O)C(=O)O[Si](C)(C)C(C)(C)C1188.5Semi standard non polar33892256
2-hydroxyacrylic Acid,2TBDMS,isomer #1C=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1562.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-hydroxyacrylic Acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-220864fb2b53865b90f92017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-hydroxyacrylic Acid GC-MS (2 TMS) - 70eV, Positivesplash10-014i-7940000000-ef541e8fa090b419ba782017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-hydroxyacrylic 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 - 2-hydroxyacrylic Acid 10V, Positive-QTOFsplash10-00dr-9000000000-fbfe0dcd5da91a8546de2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-hydroxyacrylic Acid 20V, Positive-QTOFsplash10-00du-9000000000-55e8cd98519ef2b84d302017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-hydroxyacrylic Acid 40V, Positive-QTOFsplash10-0006-9000000000-657f41495add336e19312017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-hydroxyacrylic Acid 10V, Negative-QTOFsplash10-000i-9000000000-36e043886e1338d2cfd02017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-hydroxyacrylic Acid 20V, Negative-QTOFsplash10-000i-9000000000-a60114955a0afd6a69e12017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-hydroxyacrylic Acid 40V, Negative-QTOFsplash10-00ko-9000000000-40eedf30bac89eee3cbd2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-hydroxyacrylic Acid 10V, Negative-QTOFsplash10-000i-9000000000-eafd4bad16deb34e93d32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-hydroxyacrylic Acid 20V, Negative-QTOFsplash10-0006-9000000000-a33a3a075cfea07b332b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-hydroxyacrylic Acid 40V, Negative-QTOFsplash10-0006-9000000000-a7ffc354276921a6e8792021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-hydroxyacrylic Acid 10V, Positive-QTOFsplash10-0006-9000000000-e59bc2b1c7741391722c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-hydroxyacrylic Acid 20V, Positive-QTOFsplash10-0006-9000000000-87bbaed151efac0845912021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-hydroxyacrylic Acid 40V, Positive-QTOFsplash10-0006-9000000000-87bbaed151efac0845912021-09-22Wishart 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+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 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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound37873
PDB IDNot Available
ChEBI ID86354
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 ReferencesNot Available