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Showing metabocard for Ipronidazole (HMDB0253571)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 12:16:27 UTC
Update Date2021-09-26 23:06:52 UTC
HMDB IDHMDB0253571
Secondary Accession NumbersNone
Metabolite Identification
Common NameIpronidazole
DescriptionIPRONIDAZOLE belongs to the class of organic compounds known as nitroimidazoles. Nitroimidazoles are compounds containing an imidazole ring which bears a nitro group. IPRONIDAZOLE is a drug. IPRONIDAZOLE is a moderately basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Ipronidazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ipronidazole 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 HMDB0253571 (Ipronidazole)


  Mrv1572001261617152D          

 12 12  0  0  0  0            999 V2000
    0.0059   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   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
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  3  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  2  0  0  0  0
M  END
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3D MOL for HMDB0253571 (Ipronidazole)

HMDB0253571
     RDKit          3D
Ipronidazole
 23 23  0  0  0  0  0  0  0  0999 V2000
   -2.1043    0.5832    1.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5061   -0.3525    0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5158   -0.3667   -0.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2082    0.2284   -0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0836    1.4443   -0.6608 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1984    1.6972   -0.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9210    0.6182   -0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237    0.4443   -0.6079 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.0879    1.3134   -1.0824 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8926   -0.7361   -0.1483 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.0386   -0.2662   -0.0290 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3783   -1.5559    0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4623    1.4855    0.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3394    0.8956    2.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9785    0.1007    1.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4143   -1.3560    0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4280   -1.2491   -1.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4654    0.5985   -1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5192   -0.4104   -0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6238    2.6008   -1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8334   -2.2332   -0.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1896   -1.4465    1.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5377   -2.0374    1.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  1  0
 11  4  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  6 20  1  0
 12 21  1  0
 12 22  1  0
 12 23  1  0
M  CHG  2   8   1  10  -1
M  END
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3D SDF for HMDB0253571 (Ipronidazole)


  Mrv1572001261617152D          

 12 12  0  0  0  0            999 V2000
    0.0059   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   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
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  3  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253571

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1=NC=C(N1C)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H11N3O2/c1-5(2)7-8-4-6(9(7)3)10(11)12/h4-5H,1-3H3

> <INCHI_KEY>
NTAFJUSDNOSFFY-UHFFFAOYSA-N

> <FORMULA>
C7H11N3O2

> <MOLECULAR_WEIGHT>
169.184

> <EXACT_MASS>
169.085126606

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
16.98198018045658

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-5-nitro-2-(propan-2-yl)-1H-imidazole

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
1.4743139126666667

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.8965514498448734

> <JCHEM_POLAR_SURFACE_AREA>
63.64

> <JCHEM_REFRACTIVITY>
44.1296

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ipronidazole

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0253571 (Ipronidazole)

HMDB0253571
     RDKit          3D
Ipronidazole
 23 23  0  0  0  0  0  0  0  0999 V2000
   -2.1043    0.5832    1.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5061   -0.3525    0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5158   -0.3667   -0.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2082    0.2284   -0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0836    1.4443   -0.6608 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1984    1.6972   -0.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9210    0.6182   -0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237    0.4443   -0.6079 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.0879    1.3134   -1.0824 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8926   -0.7361   -0.1483 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.0386   -0.2662   -0.0290 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3783   -1.5559    0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4623    1.4855    0.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3394    0.8956    2.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9785    0.1007    1.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4143   -1.3560    0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4280   -1.2491   -1.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4654    0.5985   -1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5192   -0.4104   -0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6238    2.6008   -1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8334   -2.2332   -0.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1896   -1.4465    1.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5377   -2.0374    1.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  1  0
 11  4  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  6 20  1  0
 12 21  1  0
 12 22  1  0
 12 23  1  0
M  CHG  2   8   1  10  -1
M  END
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PDB for HMDB0253571 (Ipronidazole)

HEADER    PROTEIN                                 26-JAN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-JAN-16         0                                  
HETATM    1  C   UNK     0       0.011  -2.943   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.147  -1.375   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.651   1.651   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.830  -0.290   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       1.060   3.620   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0      -0.274   4.390   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.393   4.390   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    5                                                            
CONECT    3    9                                                            
CONECT    4    6    8                                                       
CONECT    5    1    2    7                                                  
CONECT    6    4    9   10                                                  
CONECT    7    5    8    9                                                  
CONECT    8    4    7                                                       
CONECT    9    3    6    7                                                  
CONECT   10    6   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0253571 (Ipronidazole)

COMPND    HMDB0253571
HETATM    1  C1  UNL     1      -2.104   0.583   1.359  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.506  -0.353   0.302  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.516  -0.367  -0.823  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.208   0.228  -0.106  1.00  0.00           C  
HETATM    5  N1  UNL     1      -0.084   1.444  -0.661  1.00  0.00           N  
HETATM    6  C5  UNL     1       1.198   1.697  -0.921  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.921   0.618  -0.524  1.00  0.00           C  
HETATM    8  N2  UNL     1       3.324   0.444  -0.608  1.00  0.00           N1+
HETATM    9  O1  UNL     1       4.088   1.313  -1.082  1.00  0.00           O  
HETATM   10  O2  UNL     1       3.893  -0.736  -0.148  1.00  0.00           O1-
HETATM   11  N3  UNL     1       1.039  -0.266  -0.029  1.00  0.00           N  
HETATM   12  C7  UNL     1       1.378  -1.556   0.506  1.00  0.00           C  
HETATM   13  H1  UNL     1      -2.462   1.485   0.844  1.00  0.00           H  
HETATM   14  H2  UNL     1      -1.339   0.896   2.099  1.00  0.00           H  
HETATM   15  H3  UNL     1      -2.978   0.101   1.845  1.00  0.00           H  
HETATM   16  H4  UNL     1      -1.414  -1.356   0.738  1.00  0.00           H  
HETATM   17  H5  UNL     1      -2.428  -1.249  -1.474  1.00  0.00           H  
HETATM   18  H6  UNL     1      -2.465   0.599  -1.364  1.00  0.00           H  
HETATM   19  H7  UNL     1      -3.519  -0.410  -0.347  1.00  0.00           H  
HETATM   20  H8  UNL     1       1.624   2.601  -1.372  1.00  0.00           H  
HETATM   21  H9  UNL     1       1.833  -2.233  -0.262  1.00  0.00           H  
HETATM   22  H10 UNL     1       2.190  -1.447   1.286  1.00  0.00           H  
HETATM   23  H11 UNL     1       0.538  -2.037   1.043  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    4   16
CONECT    3   17   18   19
CONECT    4    5    5   11
CONECT    5    6
CONECT    6    7    7   20
CONECT    7    8   11
CONECT    8    9    9   10
CONECT   11   12
CONECT   12   21   22   23
END
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SMILES for HMDB0253571 (Ipronidazole)

CC(C)C1=NC=C(N1C)N(=O)=O
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INCHI for HMDB0253571 (Ipronidazole)

InChI=1S/C7H11N3O2/c1-5(2)7-8-4-6(9(7)3)10(11)12/h4-5H,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
ro-71554IpronidazoleChEMBL
IpronidazoleMeSH
Chemical FormulaC7H11N3O2
Average Molecular Weight169.184
Monoisotopic Molecular Weight169.085126606
IUPAC Name1-methyl-5-nitro-2-(propan-2-yl)-1H-imidazole
Traditional Nameipronidazole
CAS Registry NumberNot Available
SMILES
CC(C)C1=NC=C(N1C)N(=O)=O
InChI Identifier
InChI=1S/C7H11N3O2/c1-5(2)7-8-4-6(9(7)3)10(11)12/h4-5H,1-3H3
InChI KeyNTAFJUSDNOSFFY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitroimidazoles. Nitroimidazoles are compounds containing an imidazole ring which bears a nitro group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassImidazoles
Direct ParentNitroimidazoles
Alternative Parents
Substituents
  • 1,2,5-trisubstituted-imidazole
  • Nitroaromatic compound
  • Nitroimidazole
  • Trisubstituted imidazole
  • N-substituted imidazole
  • Heteroaromatic compound
  • C-nitro compound
  • Organic nitro compound
  • Organic oxoazanium
  • Allyl-type 1,3-dipolar organic compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Azacycle
  • Organonitrogen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • 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
logP1.12ALOGPS
logP1.47ChemAxon
logS-1.9ALOGPS
pKa (Strongest Basic)2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area63.64 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity44.13 m³·mol⁻¹ChemAxon
Polarizability16.98 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+135.15730932474
DeepCCS[M-H]-131.32830932474
DeepCCS[M-2H]-168.85330932474
DeepCCS[M+Na]+144.39330932474
AllCCS[M+H]+136.132859911
AllCCS[M+H-H2O]+132.032859911
AllCCS[M+NH4]+140.032859911
AllCCS[M+Na]+141.132859911
AllCCS[M-H]-134.832859911
AllCCS[M+Na-2H]-136.032859911
AllCCS[M+HCOO]-137.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
IpronidazoleCC(C)C1=NC=C(N1C)N(=O)=O1960.2Standard polar33892256
IpronidazoleCC(C)C1=NC=C(N1C)N(=O)=O1390.3Standard non polar33892256
IpronidazoleCC(C)C1=NC=C(N1C)N(=O)=O1418.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ipronidazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-0uyl-9600000000-8be7c854f0daa1ffd39c2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ipronidazole 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 - Ipronidazole 10V, Positive-QTOFsplash10-00di-0900000000-f51f4b95e5d70b76b8412016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ipronidazole 20V, Positive-QTOFsplash10-052f-0900000000-6c86fff6b214fd4042cf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ipronidazole 40V, Positive-QTOFsplash10-0006-9300000000-c53d822621d4195805182016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ipronidazole 10V, Negative-QTOFsplash10-014i-0900000000-67ff55444d379c7af10b2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ipronidazole 20V, Negative-QTOFsplash10-06di-3900000000-adf6a609962bae24541c2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ipronidazole 40V, Negative-QTOFsplash10-0k96-6900000000-0e604e9ba576356bcd7e2016-08-04Wishart 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 IDDB11422
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 Compound26951
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 ]