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Showing metabocard for Fluoromisonidazole (HMDB0252385)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 10:16:18 UTC
Update Date2021-09-26 23:04:55 UTC
HMDB IDHMDB0252385
Secondary Accession NumbersNone
Metabolite Identification
Common NameFluoromisonidazole
DescriptionFluoromisonidazole, also known as 18F-fmiso, belongs to the class of organic compounds known as nitroaromatic compounds. These are c-nitro compounds where the nitro group is C-substituted with an aromatic group. Based on a literature review a significant number of articles have been published on Fluoromisonidazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). Fluoromisonidazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Fluoromisonidazole 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 HMDB0252385 (Fluoromisonidazole)


  Mrv1652309112112162D          

 13 13  0  0  0  0            999 V2000
    0.9803   -0.1553    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
   -0.0997    0.6294    0.0000 N   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
    1.2352    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  3  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
   -0.1467    2.3518    0.0000 O   0  5  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
   -1.4974    0.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2820    0.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8951    0.0352    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259   -0.4747    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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  CHG  2   6   1   8  -1
M  END
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3D MOL for HMDB0252385 (Fluoromisonidazole)

HMDB0252385
     RDKit          3D
Fluoromisonidazole
 21 21  0  0  0  0  0  0  0  0999 V2000
   -2.7588    1.5064    2.1332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7967    1.2737    1.3625 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.7327    2.1148    1.4769 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.8567    0.2082    0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9281   -0.6210    0.3509 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6742   -1.5211   -0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4243   -1.2913   -1.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9609   -0.2081   -0.4339 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3271    0.3585   -0.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4380   -0.2686    0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2654   -0.1825    1.4966 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7092    0.4639   -0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8180    0.0006    0.3349 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3413   -2.3147   -0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8692   -1.7847   -1.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2934    1.4376   -0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6285    0.3121   -1.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5202   -1.3531   -0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0818    0.0316    2.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5090    1.5374   -0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7522    0.3003   -1.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
  8  4  1  0
  6 14  1  0
  7 15  1  0
  9 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
 12 20  1  0
 12 21  1  0
M  CHG  2   2   1   3  -1
M  END
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3D SDF for HMDB0252385 (Fluoromisonidazole)


  Mrv1652309112112162D          

 13 13  0  0  0  0            999 V2000
    0.9803   -0.1553    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
   -0.0997    0.6294    0.0000 N   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
    1.2352    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  3  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
   -0.1467    2.3518    0.0000 O   0  5  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
   -1.4974    0.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2820    0.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8951    0.0352    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259   -0.4747    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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  CHG  2   6   1   8  -1
M  END
> <DATABASE_ID>
HMDB0252385

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(CF)CN1C=CN=C1[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H8FN3O3/c7-3-5(11)4-9-2-1-8-6(9)10(12)13/h1-2,5,11H,3-4H2

> <INCHI_KEY>
HIIJZYSUEJYLMX-UHFFFAOYSA-N

> <FORMULA>
C6H8FN3O3

> <MOLECULAR_WEIGHT>
189.146

> <EXACT_MASS>
189.054969293

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
15.649508181931829

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-fluoro-3-(2-nitro-1H-imidazol-1-yl)propan-2-ol

> <ALOGPS_LOGP>
-0.46

> <JCHEM_LOGP>
0.27334087300000015

> <ALOGPS_LOGS>
-1.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.654971977537311

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9426403655888387

> <JCHEM_POLAR_SURFACE_AREA>
81.19

> <JCHEM_REFRACTIVITY>
40.266000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-fluoro-3-(2-nitroimidazol-1-yl)propan-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0252385 (Fluoromisonidazole)

HMDB0252385
     RDKit          3D
Fluoromisonidazole
 21 21  0  0  0  0  0  0  0  0999 V2000
   -2.7588    1.5064    2.1332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7967    1.2737    1.3625 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.7327    2.1148    1.4769 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.8567    0.2082    0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9281   -0.6210    0.3509 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6742   -1.5211   -0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4243   -1.2913   -1.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9609   -0.2081   -0.4339 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3271    0.3585   -0.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4380   -0.2686    0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2654   -0.1825    1.4966 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7092    0.4639   -0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8180    0.0006    0.3349 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3413   -2.3147   -0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8692   -1.7847   -1.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2934    1.4376   -0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6285    0.3121   -1.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5202   -1.3531   -0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0818    0.0316    2.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5090    1.5374   -0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7522    0.3003   -1.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
  8  4  1  0
  6 14  1  0
  7 15  1  0
  9 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
 12 20  1  0
 12 21  1  0
M  CHG  2   2   1   3  -1
M  END
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PDB for HMDB0252385 (Fluoromisonidazole)

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       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       2.306   1.175   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       1.060   3.620   0.000  0.00  0.00           N+1
HETATM    7  O   UNK     0       2.393   4.390   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -0.274   4.390   0.000  0.00  0.00           O-1
HETATM    9  C   UNK     0      -1.651   1.651   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.795   0.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.260   1.096   0.000  0.00  0.00           C+0
HETATM   12  F   UNK     0      -5.404   0.066   0.000  0.00  0.00           F+0
HETATM   13  O   UNK     0      -2.475  -0.886   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    3   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0252385 (Fluoromisonidazole)

COMPND    HMDB0252385
HETATM    1  O1  UNL     1      -2.759   1.506   2.133  1.00  0.00           O  
HETATM    2  N1  UNL     1      -1.797   1.274   1.362  1.00  0.00           N1+
HETATM    3  O2  UNL     1      -0.733   2.115   1.477  1.00  0.00           O1-
HETATM    4  C1  UNL     1      -1.857   0.208   0.460  1.00  0.00           C  
HETATM    5  N2  UNL     1      -2.928  -0.621   0.351  1.00  0.00           N  
HETATM    6  C2  UNL     1      -2.674  -1.521  -0.598  1.00  0.00           C  
HETATM    7  C3  UNL     1      -1.424  -1.291  -1.126  1.00  0.00           C  
HETATM    8  N3  UNL     1      -0.961  -0.208  -0.434  1.00  0.00           N  
HETATM    9  C4  UNL     1       0.327   0.359  -0.663  1.00  0.00           C  
HETATM   10  C5  UNL     1       1.438  -0.269   0.145  1.00  0.00           C  
HETATM   11  O3  UNL     1       1.265  -0.182   1.497  1.00  0.00           O  
HETATM   12  C6  UNL     1       2.709   0.464  -0.316  1.00  0.00           C  
HETATM   13  F1  UNL     1       3.818   0.001   0.335  1.00  0.00           F  
HETATM   14  H1  UNL     1      -3.341  -2.315  -0.913  1.00  0.00           H  
HETATM   15  H2  UNL     1      -0.869  -1.785  -1.890  1.00  0.00           H  
HETATM   16  H3  UNL     1       0.293   1.438  -0.426  1.00  0.00           H  
HETATM   17  H4  UNL     1       0.629   0.312  -1.741  1.00  0.00           H  
HETATM   18  H5  UNL     1       1.520  -1.353  -0.115  1.00  0.00           H  
HETATM   19  H6  UNL     1       2.082   0.032   2.010  1.00  0.00           H  
HETATM   20  H7  UNL     1       2.509   1.537  -0.136  1.00  0.00           H  
HETATM   21  H8  UNL     1       2.752   0.300  -1.414  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5    5    8
CONECT    5    6
CONECT    6    7    7   14
CONECT    7    8   15
CONECT    8    9
CONECT    9   10   16   17
CONECT   10   11   12   18
CONECT   11   19
CONECT   12   13   20   21
END
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SMILES for HMDB0252385 (Fluoromisonidazole)

OC(CF)CN1C=CN=C1[N+]([O-])=O
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INCHI for HMDB0252385 (Fluoromisonidazole)

InChI=1S/C6H8FN3O3/c7-3-5(11)4-9-2-1-8-6(9)10(12)13/h1-2,5,11H,3-4H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(F-18) FluoromisonidazoleMeSH
1-(2-Nitro-1-imidazolyl)-3-fluoro-2-propanolMeSH
1-Fluoro-2-hydroxypropyl-2-nitroimidazoleMeSH
1-FluoromisonidazoleMeSH
18F-FMISOMeSH
18F-FluoromisonidazoleMeSH
FMISOMeSH
Fluoromisonidazole, 18F-labeledMeSH
Fluoromisonidazole, tritium-labeledMeSH
FluoronormethoxymisonidazoleMeSH
Chemical FormulaC6H8FN3O3
Average Molecular Weight189.146
Monoisotopic Molecular Weight189.054969293
IUPAC Name1-fluoro-3-(2-nitro-1H-imidazol-1-yl)propan-2-ol
Traditional Name1-fluoro-3-(2-nitroimidazol-1-yl)propan-2-ol
CAS Registry NumberNot Available
SMILES
OC(CF)CN1C=CN=C1[N+]([O-])=O
InChI Identifier
InChI=1S/C6H8FN3O3/c7-3-5(11)4-9-2-1-8-6(9)10(12)13/h1-2,5,11H,3-4H2
InChI KeyHIIJZYSUEJYLMX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitroaromatic compounds. These are c-nitro compounds where the nitro group is C-substituted with an aromatic group.
KingdomOrganic compounds
Super ClassOrganic 1,3-dipolar compounds
ClassAllyl-type 1,3-dipolar organic compounds
Sub ClassOrganic nitro compounds
Direct ParentNitroaromatic compounds
Alternative Parents
Substituents
  • Nitroaromatic compound
  • N-substituted imidazole
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Fluorohydrin
  • Halohydrin
  • Secondary alcohol
  • Organoheterocyclic compound
  • Propargyl-type 1,3-dipolar organic compound
  • Azacycle
  • Organic oxoazanium
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Alkyl halide
  • Organohalogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Alkyl fluoride
  • Alcohol
  • Organic nitrogen compound
  • Organic zwitterion
  • Organic oxide
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic 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-0.46ALOGPS
logP0.27ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)13.65ChemAxon
pKa (Strongest Basic)-1.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area81.19 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity40.27 m³·mol⁻¹ChemAxon
Polarizability15.65 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]+139.29730932474
DeepCCS[M-H]-135.56930932474
DeepCCS[M-2H]-172.51630932474
DeepCCS[M+Na]+148.11130932474
AllCCS[M+H]+140.332859911
AllCCS[M+H-H2O]+136.332859911
AllCCS[M+NH4]+144.032859911
AllCCS[M+Na]+145.132859911
AllCCS[M-H]-136.232859911
AllCCS[M+Na-2H]-137.132859911
AllCCS[M+HCOO]-138.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
FluoromisonidazoleOC(CF)CN1C=CN=C1[N+]([O-])=O2300.9Standard polar33892256
FluoromisonidazoleOC(CF)CN1C=CN=C1[N+]([O-])=O1395.4Standard non polar33892256
FluoromisonidazoleOC(CF)CN1C=CN=C1[N+]([O-])=O1535.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Fluoromisonidazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-004l-8900000000-184320ff998f063a16b32021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fluoromisonidazole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fluoromisonidazole GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fluoromisonidazole GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart 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 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 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 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 ID83278
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkFMISO
METLIN IDNot Available
PubChem Compound92242
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 ]