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Showing metabocard for 5-Hydroxy-1-methylhydantoin (HMDB0246800)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:48:47 UTC
Update Date2021-09-26 22:56:06 UTC
HMDB IDHMDB0246800
Secondary Accession NumbersNone
Metabolite Identification
Common Name5-Hydroxy-1-methylhydantoin
Description5-Hydroxy-1-methylhydantoin, also known as NZ419 CPD, belongs to the class of organic compounds known as hydantoins. These are heterocyclic compounds containing an imidazolidine substituted by ketone group at positions 2 and 4. Based on a literature review a significant number of articles have been published on 5-Hydroxy-1-methylhydantoin. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5-hydroxy-1-methylhydantoin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5-Hydroxy-1-methylhydantoin 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 HMDB0246800 (5-Hydroxy-1-methylhydantoin)


  Mrv1533004171512362D          

  9  9  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
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3D MOL for HMDB0246800 (5-Hydroxy-1-methylhydantoin)

HMDB0246800
     RDKit          3D
5-Hydroxy-1-methylhydantoin
 15 15  0  0  0  0  0  0  0  0999 V2000
   -1.9347    0.3244    0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5547    0.2693    0.0427 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3117    1.3361   -0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0246    2.4635   -0.7365 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6393    0.8898    0.0043 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5467   -0.4483    0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3384   -1.1006    1.2175 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2362   -0.9362   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -1.2409   -1.3950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2738   -0.5598    0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5286    0.2797   -0.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1629    1.2284    0.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5385    1.4051   -0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1852   -1.7556    0.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6964   -2.1548   -1.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8  2  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  5 13  1  0
  8 14  1  0
  9 15  1  0
M  END
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3D SDF for HMDB0246800 (5-Hydroxy-1-methylhydantoin)


  Mrv1533004171512362D          

  9  9  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246800

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C(O)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H6N2O3/c1-6-3(8)2(7)5-4(6)9/h3,8H,1H3,(H,5,7,9)

> <INCHI_KEY>
UPSFNXFLBMJUQW-UHFFFAOYSA-N

> <FORMULA>
C4H6N2O3

> <MOLECULAR_WEIGHT>
130.103

> <EXACT_MASS>
130.037842061

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
11.049155815554691

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-1-methylimidazolidine-2,4-dione

> <ALOGPS_LOGP>
-1.25

> <JCHEM_LOGP>
-1.5152840890000001

> <ALOGPS_LOGS>
0.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.820944572786045

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.565454226455778

> <JCHEM_PKA_STRONGEST_BASIC>
-4.366804209427532

> <JCHEM_POLAR_SURFACE_AREA>
69.64

> <JCHEM_REFRACTIVITY>
27.141200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.26e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-1-methylimidazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0246800 (5-Hydroxy-1-methylhydantoin)

HMDB0246800
     RDKit          3D
5-Hydroxy-1-methylhydantoin
 15 15  0  0  0  0  0  0  0  0999 V2000
   -1.9347    0.3244    0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5547    0.2693    0.0427 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3117    1.3361   -0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0246    2.4635   -0.7365 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6393    0.8898    0.0043 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5467   -0.4483    0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3384   -1.1006    1.2175 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2362   -0.9362   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -1.2409   -1.3950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2738   -0.5598    0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5286    0.2797   -0.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1629    1.2284    0.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5385    1.4051   -0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1852   -1.7556    0.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6964   -2.1548   -1.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8  2  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  5 13  1  0
  8 14  1  0
  9 15  1  0
M  END
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PDB for HMDB0246800 (5-Hydroxy-1-methylhydantoin)

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       1.060   2.080   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.770   1.651   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.735  -1.536   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       0.290  -0.290   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.651   1.651   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    2    9                                                  
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0246800 (5-Hydroxy-1-methylhydantoin)

COMPND    HMDB0246800
HETATM    1  C1  UNL     1      -1.935   0.324   0.392  1.00  0.00           C  
HETATM    2  N1  UNL     1      -0.555   0.269   0.043  1.00  0.00           N  
HETATM    3  C2  UNL     1       0.312   1.336  -0.282  1.00  0.00           C  
HETATM    4  O1  UNL     1      -0.025   2.464  -0.737  1.00  0.00           O  
HETATM    5  N2  UNL     1       1.639   0.890   0.004  1.00  0.00           N  
HETATM    6  C3  UNL     1       1.547  -0.448   0.500  1.00  0.00           C  
HETATM    7  O2  UNL     1       2.338  -1.101   1.218  1.00  0.00           O  
HETATM    8  C4  UNL     1       0.236  -0.936  -0.046  1.00  0.00           C  
HETATM    9  O3  UNL     1       0.357  -1.241  -1.395  1.00  0.00           O  
HETATM   10  H1  UNL     1      -2.274  -0.560   0.983  1.00  0.00           H  
HETATM   11  H2  UNL     1      -2.529   0.280  -0.556  1.00  0.00           H  
HETATM   12  H3  UNL     1      -2.163   1.228   0.992  1.00  0.00           H  
HETATM   13  H4  UNL     1       2.539   1.405  -0.109  1.00  0.00           H  
HETATM   14  H5  UNL     1      -0.185  -1.756   0.551  1.00  0.00           H  
HETATM   15  H6  UNL     1       0.696  -2.155  -1.559  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    8
CONECT    3    4    4    5
CONECT    5    6   13
CONECT    6    7    7    8
CONECT    8    9   14
CONECT    9   15
END
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SMILES for HMDB0246800 (5-Hydroxy-1-methylhydantoin)

CN1C(O)C(=O)NC1=O
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INCHI for HMDB0246800 (5-Hydroxy-1-methylhydantoin)

InChI=1S/C4H6N2O3/c1-6-3(8)2(7)5-4(6)9/h3,8H,1H3,(H,5,7,9)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
5-Hydroxy-1-methylimidazolidine-2,4-dioneHMDB
NZ419 CPDHMDB
Chemical FormulaC4H6N2O3
Average Molecular Weight130.103
Monoisotopic Molecular Weight130.037842061
IUPAC Name5-hydroxy-1-methylimidazolidine-2,4-dione
Traditional Name5-hydroxy-1-methylimidazolidine-2,4-dione
CAS Registry NumberNot Available
SMILES
CN1C(O)C(=O)NC1=O
InChI Identifier
InChI=1S/C4H6N2O3/c1-6-3(8)2(7)5-4(6)9/h3,8H,1H3,(H,5,7,9)
InChI KeyUPSFNXFLBMJUQW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydantoins. These are heterocyclic compounds containing an imidazolidine substituted by ketone group at positions 2 and 4.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzolidines
Sub ClassImidazolidines
Direct ParentHydantoins
Alternative Parents
Substituents
  • Hydantoin
  • Alpha-amino acid or derivatives
  • N-acyl urea
  • Ureide
  • Dicarboximide
  • Carbonic acid derivative
  • Urea
  • Alkanolamine
  • Carboxylic acid derivative
  • Azacycle
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organonitrogen compound
  • Organooxygen compound
  • Organic nitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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-1.2ALOGPS
logP-1.5ChemAxon
logS0.4ALOGPS
pKa (Strongest Acidic)8.57ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area69.64 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity27.14 m³·mol⁻¹ChemAxon
Polarizability11.05 ųChemAxon
Number of Rings1ChemAxon
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]+120.72230932474
DeepCCS[M-H]-117.78730932474
DeepCCS[M-2H]-154.11330932474
DeepCCS[M+Na]+129.27930932474
AllCCS[M+H]+128.932859911
AllCCS[M+H-H2O]+124.332859911
AllCCS[M+NH4]+133.132859911
AllCCS[M+Na]+134.432859911
AllCCS[M-H]-120.832859911
AllCCS[M+Na-2H]-123.032859911
AllCCS[M+HCOO]-125.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5-Hydroxy-1-methylhydantoinCN1C(O)C(=O)NC1=O2807.8Standard polar33892256
5-Hydroxy-1-methylhydantoinCN1C(O)C(=O)NC1=O1288.9Standard non polar33892256
5-Hydroxy-1-methylhydantoinCN1C(O)C(=O)NC1=O1383.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
5-Hydroxy-1-methylhydantoin,2TMS,isomer #1CN1C(=O)N([Si](C)(C)C)C(=O)C1O[Si](C)(C)C1496.2Semi standard non polar33892256
5-Hydroxy-1-methylhydantoin,2TMS,isomer #1CN1C(=O)N([Si](C)(C)C)C(=O)C1O[Si](C)(C)C1525.7Standard non polar33892256
5-Hydroxy-1-methylhydantoin,2TMS,isomer #1CN1C(=O)N([Si](C)(C)C)C(=O)C1O[Si](C)(C)C1894.8Standard polar33892256
5-Hydroxy-1-methylhydantoin,2TBDMS,isomer #1CN1C(=O)N([Si](C)(C)C(C)(C)C)C(=O)C1O[Si](C)(C)C(C)(C)C1952.4Semi standard non polar33892256
5-Hydroxy-1-methylhydantoin,2TBDMS,isomer #1CN1C(=O)N([Si](C)(C)C(C)(C)C)C(=O)C1O[Si](C)(C)C(C)(C)C1991.6Standard non polar33892256
5-Hydroxy-1-methylhydantoin,2TBDMS,isomer #1CN1C(=O)N([Si](C)(C)C(C)(C)C)C(=O)C1O[Si](C)(C)C(C)(C)C2048.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hydroxy-1-methylhydantoin GC-MS (Non-derivatized) - 70eV, Positivesplash10-01t9-9300000000-aa949918886fd2fefeb32021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hydroxy-1-methylhydantoin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hydroxy-1-methylhydantoin GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hydroxy-1-methylhydantoin GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hydroxy-1-methylhydantoin GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hydroxy-1-methylhydantoin GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxy-1-methylhydantoin 10V, Positive-QTOFsplash10-001i-2900000000-32b8a0c2887f4b1cbfa62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxy-1-methylhydantoin 20V, Positive-QTOFsplash10-08gl-9200000000-60a294cf6ab0587e6d692021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxy-1-methylhydantoin 40V, Positive-QTOFsplash10-0006-9000000000-6462bafe15e1dc3951452021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxy-1-methylhydantoin 10V, Negative-QTOFsplash10-004i-1900000000-5926a33fcb2f472f5bef2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxy-1-methylhydantoin 20V, Negative-QTOFsplash10-0006-9100000000-4250077066d00b9323bd2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxy-1-methylhydantoin 40V, Negative-QTOFsplash10-0006-9000000000-0f6fdfa8092a502ce5452021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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 NMR1H 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 NMR13C NMR Spectrum (1D, 300 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, 400 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, 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 ID2300307
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3036247
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 ]