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Showing metabocard for N-(2-Hydroxyethyl)acrylamide (HMDB0254987)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 14:30:35 UTC
Update Date2021-09-26 23:09:27 UTC
HMDB IDHMDB0254987
Secondary Accession NumbersNone
Metabolite Identification
Common NameN-(2-Hydroxyethyl)acrylamide
DescriptionN-(2-Hydroxyethyl)acrylamide, also known as PNHEA or polyduramide, belongs to the class of organic compounds known as n-acylethanolamines. N-acylethanolamines are compounds containing an N-acyethanolamine moiety, which is characterized by an acyl group is linked to the nitrogen atom of ethanolamine. Based on a literature review very few articles have been published on N-(2-Hydroxyethyl)acrylamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(2-hydroxyethyl)acrylamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-(2-Hydroxyethyl)acrylamide 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 HMDB0254987 (N-(2-Hydroxyethyl)acrylamide)


  Mrv1652306031608242D          

  8  7  0  0  0  0            999 V2000
    2.0625    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
   -0.4125   -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 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 O   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
  2  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  4  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
M  END
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3D MOL for HMDB0254987 (N-(2-Hydroxyethyl)acrylamide)

HMDB0254987
     RDKit          3D
N-(2-Hydroxyethyl)acrylamide
 17 16  0  0  0  0  0  0  0  0999 V2000
    3.1230    0.4296    0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953    0.4799    0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8253   -0.2336    0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0611   -0.9899   -0.9039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3726   -0.1563    0.7141 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5194   -0.8013    0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2654    0.0293   -0.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7378    1.2198   -0.2989 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9407    0.9404    0.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3240   -0.1495   -0.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7107    1.0672    1.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7122   -0.6174   -1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1914   -1.0807    1.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1804   -1.7227   -0.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6388    0.2026   -1.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1551   -0.5531   -1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5315    1.9357   -0.9468 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  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  4 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  8 17  1  0
M  END
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3D SDF for HMDB0254987 (N-(2-Hydroxyethyl)acrylamide)


  Mrv1652306031608242D          

  8  7  0  0  0  0            999 V2000
    2.0625    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
   -0.4125   -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 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 O   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
  2  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  4  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254987

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO2/c1-2-5(8)6-3-4-7/h2,7H,1,3-4H2,(H,6,8)

> <INCHI_KEY>
UUORTJUPDJJXST-UHFFFAOYSA-N

> <FORMULA>
C5H9NO2

> <MOLECULAR_WEIGHT>
115.132

> <EXACT_MASS>
115.063328534

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
12.064451446605286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(2-hydroxyethyl)prop-2-enimidic acid

> <ALOGPS_LOGP>
-0.06

> <JCHEM_LOGP>
-0.08724640577374106

> <ALOGPS_LOGS>
-0.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.572722717369846

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.885139926068697

> <JCHEM_PKA_STRONGEST_BASIC>
4.891192643340756

> <JCHEM_POLAR_SURFACE_AREA>
52.82000000000001

> <JCHEM_REFRACTIVITY>
30.824299999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-hydroxyethyl)prop-2-enimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0254987 (N-(2-Hydroxyethyl)acrylamide)

HMDB0254987
     RDKit          3D
N-(2-Hydroxyethyl)acrylamide
 17 16  0  0  0  0  0  0  0  0999 V2000
    3.1230    0.4296    0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953    0.4799    0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8253   -0.2336    0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0611   -0.9899   -0.9039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3726   -0.1563    0.7141 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5194   -0.8013    0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2654    0.0293   -0.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7378    1.2198   -0.2989 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9407    0.9404    0.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3240   -0.1495   -0.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7107    1.0672    1.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7122   -0.6174   -1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1914   -1.0807    1.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1804   -1.7227   -0.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6388    0.2026   -1.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1551   -0.5531   -1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5315    1.9357   -0.9468 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  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  4 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  8 17  1  0
M  END
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PDB for HMDB0254987 (N-(2-Hydroxyethyl)acrylamide)

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.770  -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  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0      -3.080  -2.667   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    5                                                       
CONECT    3    4    6                                                       
CONECT    4    3    7                                                       
CONECT    5    2    6    8                                                  
CONECT    6    3    5                                                       
CONECT    7    4                                                            
CONECT    8    5                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0254987 (N-(2-Hydroxyethyl)acrylamide)

COMPND    HMDB0254987
HETATM    1  C1  UNL     1       3.123   0.430   0.466  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.895   0.480   0.915  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.825  -0.234   0.236  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.061  -0.990  -0.904  1.00  0.00           O  
HETATM    5  N1  UNL     1      -0.373  -0.156   0.714  1.00  0.00           N  
HETATM    6  C4  UNL     1      -1.519  -0.801   0.156  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.265   0.029  -0.848  1.00  0.00           C  
HETATM    8  O2  UNL     1      -2.738   1.220  -0.299  1.00  0.00           O  
HETATM    9  H1  UNL     1       3.941   0.940   0.936  1.00  0.00           H  
HETATM   10  H2  UNL     1       3.324  -0.149  -0.413  1.00  0.00           H  
HETATM   11  H3  UNL     1       1.711   1.067   1.801  1.00  0.00           H  
HETATM   12  H4  UNL     1       1.712  -0.617  -1.578  1.00  0.00           H  
HETATM   13  H5  UNL     1      -2.191  -1.081   1.004  1.00  0.00           H  
HETATM   14  H6  UNL     1      -1.180  -1.723  -0.369  1.00  0.00           H  
HETATM   15  H7  UNL     1      -1.639   0.203  -1.732  1.00  0.00           H  
HETATM   16  H8  UNL     1      -3.155  -0.553  -1.162  1.00  0.00           H  
HETATM   17  H9  UNL     1      -2.531   1.936  -0.947  1.00  0.00           H  
CONECT    1    2    2    9   10
CONECT    2    3   11
CONECT    3    4    5    5
CONECT    4   12
CONECT    5    6
CONECT    6    7   13   14
CONECT    7    8   15   16
CONECT    8   17
END
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SMILES for HMDB0254987 (N-(2-Hydroxyethyl)acrylamide)

OCCN=C(O)C=C
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INCHI for HMDB0254987 (N-(2-Hydroxyethyl)acrylamide)

InChI=1S/C5H9NO2/c1-2-5(8)6-3-4-7/h2,7H,1,3-4H2,(H,6,8)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
PNHEAMeSH
Poly(N-hydroxyethylacrylamide)MeSH
Poly-N-(2-hydroxyethyl)acrylamideMeSH
PolyDuramideMeSH
PolyHEAAMeSH
Chemical FormulaC5H9NO2
Average Molecular Weight115.132
Monoisotopic Molecular Weight115.063328534
IUPAC NameN-(2-hydroxyethyl)prop-2-enimidic acid
Traditional NameN-(2-hydroxyethyl)prop-2-enimidic acid
CAS Registry NumberNot Available
SMILES
OCCN=C(O)C=C
InChI Identifier
InChI=1S/C5H9NO2/c1-2-5(8)6-3-4-7/h2,7H,1,3-4H2,(H,6,8)
InChI KeyUUORTJUPDJJXST-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-acylethanolamines. N-acylethanolamines are compounds containing an N-acyethanolamine moiety, which is characterized by an acyl group is linked to the nitrogen atom of ethanolamine.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentN-acylethanolamines
Alternative Parents
Substituents
  • N-acylethanolamine
  • Acrylic acid or derivatives
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • 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-0.06ALOGPS
logP-0.087ChemAxon
logS-0.95ALOGPS
pKa (Strongest Acidic)6.89ChemAxon
pKa (Strongest Basic)4.89ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area52.82 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity30.82 m³·mol⁻¹ChemAxon
Polarizability12.06 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]+123.55330932474
DeepCCS[M-H]-120.81430932474
DeepCCS[M-2H]-157.24830932474
DeepCCS[M+Na]+131.95530932474
AllCCS[M+H]+128.332859911
AllCCS[M+H-H2O]+124.032859911
AllCCS[M+NH4]+132.232859911
AllCCS[M+Na]+133.332859911
AllCCS[M-H]-126.332859911
AllCCS[M+Na-2H]-129.632859911
AllCCS[M+HCOO]-133.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-(2-Hydroxyethyl)acrylamideOCCN=C(O)C=C2181.1Standard polar33892256
N-(2-Hydroxyethyl)acrylamideOCCN=C(O)C=C1171.8Standard non polar33892256
N-(2-Hydroxyethyl)acrylamideOCCN=C(O)C=C1182.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-(2-Hydroxyethyl)acrylamide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6r-9000000000-52eee60059eaeb6559ee2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-(2-Hydroxyethyl)acrylamide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-(2-Hydroxyethyl)acrylamide GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-(2-Hydroxyethyl)acrylamide GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-(2-Hydroxyethyl)acrylamide GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-(2-Hydroxyethyl)acrylamide GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-(2-Hydroxyethyl)acrylamide GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-(2-Hydroxyethyl)acrylamide GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(2-Hydroxyethyl)acrylamide 10V, Positive-QTOFsplash10-03xr-9300000000-36fc84ce1d7342f8acfd2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(2-Hydroxyethyl)acrylamide 20V, Positive-QTOFsplash10-03di-9000000000-ec5ee3d56c8ec08f92662019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(2-Hydroxyethyl)acrylamide 40V, Positive-QTOFsplash10-0006-9000000000-84a04996d293ea3f21a52019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(2-Hydroxyethyl)acrylamide 10V, Negative-QTOFsplash10-03di-5900000000-dcfe33e9d46beef471f32019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(2-Hydroxyethyl)acrylamide 20V, Negative-QTOFsplash10-03di-9300000000-d2487237a7ddbadabd1a2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(2-Hydroxyethyl)acrylamide 40V, Negative-QTOFsplash10-0kfx-9000000000-26227ce5f7599aca96082019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(2-Hydroxyethyl)acrylamide 10V, Positive-QTOFsplash10-0904-9200000000-e6e74e00928a2c962a542021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(2-Hydroxyethyl)acrylamide 20V, Positive-QTOFsplash10-000x-9000000000-0c36ad7a61cbb3b1dc7f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(2-Hydroxyethyl)acrylamide 40V, Positive-QTOFsplash10-0f7p-9000000000-89c594433fce81ec06a02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(2-Hydroxyethyl)acrylamide 10V, Negative-QTOFsplash10-08mj-9100000000-eabe7fff39b2f9e435da2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(2-Hydroxyethyl)acrylamide 20V, Negative-QTOFsplash10-00mk-9000000000-6f44345dd7c1ac9a12012021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(2-Hydroxyethyl)acrylamide 40V, Negative-QTOFsplash10-0006-9000000000-d35ba203a466641b41032021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart 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 ID168034
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound193628
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 ]