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Showing metabocard for 5-Diazouracil (HMDB0246780)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:47:34 UTC
Update Date2021-09-26 22:56:04 UTC
HMDB IDHMDB0246780
Secondary Accession NumbersNone
Metabolite Identification
Common Name5-Diazouracil
Description5-Diazouracil belongs to the class of organic compounds known as pyrimidones. Pyrimidones are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. Based on a literature review a significant number of articles have been published on 5-Diazouracil. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5-diazouracil is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5-Diazouracil 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 HMDB0246780 (5-Diazouracil)


  Mrv1652309112101472D          

 10 10  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 N   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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  3  0  0  0  0
M  CHG  2   8  -1   9   1
M  END
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3D MOL for HMDB0246780 (5-Diazouracil)

HMDB0246780
     RDKit          3D
5-Diazouracil
 12 12  0  0  0  0  0  0  0  0999 V2000
    3.4264    0.4253   -0.4465 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3316    0.2259   -0.2936 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.9833    0.0013   -0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4684   -1.2750    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8421   -1.5068    0.1852 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7244   -0.4972    0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0961   -0.7573    0.4167 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.2709    0.7535    0.1132 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0350    1.0062   -0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4770    2.1925   -0.1770 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1660   -2.1040   -0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9543    1.5355    0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9  3  1  0
  4 11  1  0
  8 12  1  0
M  CHG  2   2   1   7  -1
M  END
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3D SDF for HMDB0246780 (5-Diazouracil)


  Mrv1652309112101472D          

 10 10  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 N   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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  3  0  0  0  0
M  CHG  2   8  -1   9   1
M  END
> <DATABASE_ID>
HMDB0246780

> <DATABASE_NAME>
hmdb

> <SMILES>
[O-]C1=NC=C([N+]#N)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C4H2N4O2/c5-8-2-1-6-4(10)7-3(2)9/h1H,(H-,6,7,9,10)

> <INCHI_KEY>
XFLJNCDBYCPPTE-UHFFFAOYSA-N

> <FORMULA>
C4H2N4O2

> <MOLECULAR_WEIGHT>
138.086

> <EXACT_MASS>
138.01777532

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
10.66607333305275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(diazyn-1-ium-1-yl)-6-oxo-1,6-dihydropyrimidin-2-olate

> <ALOGPS_LOGP>
0.32

> <JCHEM_LOGP>
0.1947884473333334

> <ALOGPS_LOGS>
-1.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
7.552268919377685

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3451852284025487

> <JCHEM_PKA_STRONGEST_BASIC>
-6.845102789573448

> <JCHEM_POLAR_SURFACE_AREA>
92.66999999999999

> <JCHEM_REFRACTIVITY>
62.673899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(diazyn-1-ium-1-yl)-4-oxo-3H-pyrimidin-2-olate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0246780 (5-Diazouracil)

HMDB0246780
     RDKit          3D
5-Diazouracil
 12 12  0  0  0  0  0  0  0  0999 V2000
    3.4264    0.4253   -0.4465 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3316    0.2259   -0.2936 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.9833    0.0013   -0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4684   -1.2750    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8421   -1.5068    0.1852 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7244   -0.4972    0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0961   -0.7573    0.4167 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.2709    0.7535    0.1132 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0350    1.0062   -0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4770    2.1925   -0.1770 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1660   -2.1040   -0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9543    1.5355    0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9  3  1  0
  4 11  1  0
  8 12  1  0
M  CHG  2   2   1   7  -1
M  END
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PDB for HMDB0246780 (5-Diazouracil)

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       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O-1
HETATM    9  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+1
HETATM   10  N   UNK     0       1.334  -3.850   0.000  0.00  0.00           N+0
CONECT    1    2    7                                                       
CONECT    2    1    3    9                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6    1                                                       
CONECT    8    6                                                            
CONECT    9    2   10                                                       
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0246780 (5-Diazouracil)

COMPND    HMDB0246780
HETATM    1  N1  UNL     1       3.426   0.425  -0.446  1.00  0.00           N  
HETATM    2  N2  UNL     1       2.332   0.226  -0.294  1.00  0.00           N1+
HETATM    3  C1  UNL     1       0.983   0.001  -0.118  1.00  0.00           C  
HETATM    4  C2  UNL     1       0.468  -1.275   0.014  1.00  0.00           C  
HETATM    5  N3  UNL     1      -0.842  -1.507   0.185  1.00  0.00           N  
HETATM    6  C3  UNL     1      -1.724  -0.497   0.237  1.00  0.00           C  
HETATM    7  O1  UNL     1      -3.096  -0.757   0.417  1.00  0.00           O1-
HETATM    8  N4  UNL     1      -1.271   0.754   0.113  1.00  0.00           N  
HETATM    9  C4  UNL     1       0.035   1.006  -0.059  1.00  0.00           C  
HETATM   10  O2  UNL     1       0.477   2.193  -0.177  1.00  0.00           O  
HETATM   11  H1  UNL     1       1.166  -2.104  -0.025  1.00  0.00           H  
HETATM   12  H2  UNL     1      -1.954   1.536   0.153  1.00  0.00           H  
CONECT    1    2    2    2
CONECT    2    3
CONECT    3    4    4    9
CONECT    4    5   11
CONECT    5    6    6
CONECT    6    7    8
CONECT    8    9   12
CONECT    9   10   10
END
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SMILES for HMDB0246780 (5-Diazouracil)

[O-]C1=NC=C([N+]#N)C(=O)N1
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INCHI for HMDB0246780 (5-Diazouracil)

InChI=1S/C4H2N4O2/c5-8-2-1-6-4(10)7-3(2)9/h1H,(H-,6,7,9,10)
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC4H2N4O2
Average Molecular Weight138.086
Monoisotopic Molecular Weight138.01777532
IUPAC Name5-(diazyn-1-ium-1-yl)-6-oxo-1,6-dihydropyrimidin-2-olate
Traditional Name5-(diazyn-1-ium-1-yl)-4-oxo-3H-pyrimidin-2-olate
CAS Registry NumberNot Available
SMILES
[O-]C1=NC=C([N+]#N)C(=O)N1
InChI Identifier
InChI=1S/C4H2N4O2/c5-8-2-1-6-4(10)7-3(2)9/h1H,(H-,6,7,9,10)
InChI KeyXFLJNCDBYCPPTE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrimidones. Pyrimidones are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazines
Sub ClassPyrimidines and pyrimidine derivatives
Direct ParentPyrimidones
Alternative Parents
Substituents
  • Pyrimidone
  • Hydropyrimidine
  • Heteroaromatic compound
  • Lactam
  • Organic diazonium salt
  • Azacycle
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic salt
  • Organic zwitterion
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
logP0.32ALOGPS
logP0.19ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)3.35ChemAxon
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area92.67 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity62.67 m³·mol⁻¹ChemAxon
Polarizability10.67 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]+125.69530932474
DeepCCS[M-H]-123.26630932474
DeepCCS[M-2H]-159.47730932474
DeepCCS[M+Na]+134.52730932474
AllCCS[M+H]+126.932859911
AllCCS[M+H-H2O]+122.232859911
AllCCS[M+NH4]+131.232859911
AllCCS[M+Na]+132.532859911
AllCCS[M-H]-119.832859911
AllCCS[M+Na-2H]-121.332859911
AllCCS[M+HCOO]-122.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20229.2795 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20226.72 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid861.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid375.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid99.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid266.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid75.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid296.5 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 Acid321.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)132.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid649.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid155.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid844.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid238.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid305.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate684.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA226.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water225.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5-Diazouracil[O-]C1=NC=C([N+]#N)C(=O)N12022.9Standard polar33892256
5-Diazouracil[O-]C1=NC=C([N+]#N)C(=O)N11388.9Standard non polar33892256
5-Diazouracil[O-]C1=NC=C([N+]#N)C(=O)N11922.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
5-Diazouracil,1TMS,isomer #1C[Si](C)(C)N1C([O-])=NC=C([N+]#N)C1=O1596.5Semi standard non polar33892256
5-Diazouracil,1TMS,isomer #1C[Si](C)(C)N1C([O-])=NC=C([N+]#N)C1=O1588.3Standard non polar33892256
5-Diazouracil,1TMS,isomer #1C[Si](C)(C)N1C([O-])=NC=C([N+]#N)C1=O2538.3Standard polar33892256
5-Diazouracil,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C([O-])=NC=C([N+]#N)C1=O1878.1Semi standard non polar33892256
5-Diazouracil,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C([O-])=NC=C([N+]#N)C1=O1837.3Standard non polar33892256
5-Diazouracil,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C([O-])=NC=C([N+]#N)C1=O2614.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5-Diazouracil GC-MS (Non-derivatized) - 70eV, Positivesplash10-00kr-9700000000-2e3b4ffecc73c9ab26382021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Diazouracil GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart 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 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 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 NMR1H NMR Spectrum (1D, 500 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 NMR13C NMR Spectrum (1D, 600 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, 700 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, 800 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, 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 ID66012
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73266
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 ]