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Showing metabocard for Polyvinyl alcohol (HMDB0252012)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 09:41:14 UTC
Update Date2021-09-26 23:04:21 UTC
HMDB IDHMDB0252012
Secondary Accession NumbersNone
Metabolite Identification
Common NamePolyvinyl alcohol
Descriptionethenol belongs to the class of organic compounds known as enols. Enols are compounds containing the enol functional group, with the structure HO(R)C=CR'. Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Based on a literature review very few articles have been published on ethenol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Polyvinyl alcohol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Polyvinyl alcohol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0252012 (Polyvinyl alcohol)


  Mrv1652309112111412D          

  3  2  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    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
M  END
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3D MOL for HMDB0252012 (Polyvinyl alcohol)

HMDB0252012
     RDKit          3D
Polyvinyl alcohol
  7  6  0  0  0  0  0  0  0  0999 V2000
    0.9707    0.0023    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2750   -0.3986   -0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2622    0.5379   -0.3773 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2281    1.0491   -0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7721   -0.6894    0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5803   -1.4303   -0.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8535    0.9289    0.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
M  END
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3D SDF for HMDB0252012 (Polyvinyl alcohol)


  Mrv1652309112111412D          

  3  2  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    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
M  END
> <DATABASE_ID>
HMDB0252012

> <DATABASE_NAME>
hmdb

> <SMILES>
OC=C

> <INCHI_IDENTIFIER>
InChI=1S/C2H4O/c1-2-3/h2-3H,1H2

> <INCHI_KEY>
IMROMDMJAWUWLK-UHFFFAOYSA-N

> <FORMULA>
C2H4O

> <MOLECULAR_WEIGHT>
44.053

> <EXACT_MASS>
44.026214749

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
4.379375053747602

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethenol

> <ALOGPS_LOGP>
-0.47

> <JCHEM_LOGP>
0.5163964456666666

> <ALOGPS_LOGS>
0.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.309072913768409

> <JCHEM_PKA_STRONGEST_BASIC>
-4.850611507517699

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
11.9535

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.51e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vinyl alcohol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0252012 (Polyvinyl alcohol)

HMDB0252012
     RDKit          3D
Polyvinyl alcohol
  7  6  0  0  0  0  0  0  0  0999 V2000
    0.9707    0.0023    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2750   -0.3986   -0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2622    0.5379   -0.3773 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2281    1.0491   -0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7721   -0.6894    0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5803   -1.4303   -0.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8535    0.9289    0.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
M  END
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PDB for HMDB0252012 (Polyvinyl alcohol)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.644  -2.104   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.977  -1.334   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2                                                            
MASTER        0    0    0    0    0    0    0    0    3    0    4    0
END
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3D PDB for HMDB0252012 (Polyvinyl alcohol)

COMPND    HMDB0252012
HETATM    1  C1  UNL     1       0.971   0.002   0.040  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.275  -0.399  -0.124  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.262   0.538  -0.377  1.00  0.00           O  
HETATM    4  H1  UNL     1       1.228   1.049  -0.021  1.00  0.00           H  
HETATM    5  H2  UNL     1       1.772  -0.689   0.239  1.00  0.00           H  
HETATM    6  H3  UNL     1      -0.580  -1.430  -0.072  1.00  0.00           H  
HETATM    7  H4  UNL     1      -1.853   0.929   0.314  1.00  0.00           H  
CONECT    1    2    2    4    5
CONECT    2    3    6
CONECT    3    7
END
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SMILES for HMDB0252012 (Polyvinyl alcohol)

OC=C
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INCHI for HMDB0252012 (Polyvinyl alcohol)

InChI=1S/C2H4O/c1-2-3/h2-3H,1H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Alcohol, polyvinylMeSH
Liquifilm tearsMeSH
PolyviolMeSH
Tears, liquifilmMeSH
Chemical FormulaC2H4O
Average Molecular Weight44.053
Monoisotopic Molecular Weight44.026214749
IUPAC Nameethenol
Traditional Namevinyl alcohol
CAS Registry NumberNot Available
SMILES
OC=C
InChI Identifier
InChI=1S/C2H4O/c1-2-3/h2-3H,1H2
InChI KeyIMROMDMJAWUWLK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as enols. Enols are compounds containing the enol functional group, with the structure HO(R)C=CR'. Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEnols
Direct ParentEnols
Alternative Parents
Substituents
  • Enol
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
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
logP-0.47ALOGPS
logP0.52ChemAxon
logS0.76ALOGPS
pKa (Strongest Acidic)10.31ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity11.95 m³·mol⁻¹ChemAxon
Polarizability4.38 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
DeepCCS[M+H]+116.8830932474
DeepCCS[M-H]-114.98530932474
DeepCCS[M-2H]-150.52430932474
DeepCCS[M+Na]+124.88830932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Polyvinyl alcoholOC=C1049.8Standard polar33892256
Polyvinyl alcoholOC=C401.0Standard non polar33892256
Polyvinyl alcoholOC=C503.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Polyvinyl alcohol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-e99877b8958c09c92bb32021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Polyvinyl alcohol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Polyvinyl alcohol GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Polyvinyl alcohol GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Polyvinyl alcohol 10V, Negative-QTOFsplash10-0006-9000000000-452a5f79625d3401d4952021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Polyvinyl alcohol 20V, Negative-QTOFsplash10-0006-9000000000-452a5f79625d3401d4952021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Polyvinyl alcohol 40V, Negative-QTOFsplash10-0006-9000000000-2758497e574a090105472021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Polyvinyl alcohol 10V, Positive-QTOFsplash10-0002-9000000000-00ba25458eb6c0cc29402021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Polyvinyl alcohol 20V, Positive-QTOFsplash10-0002-9000000000-e671d11a84effa42d1042021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Polyvinyl alcohol 40V, Positive-QTOFsplash10-0002-9000000000-e63b91aa83e789cf38512021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
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 ID10726
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
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. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]