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Showing metabocard for Benzamidoxime (HMDB0248971)

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enzymes (1) Show 1 protein
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 03:26:08 UTC
Update Date2021-09-26 22:59:33 UTC
HMDB IDHMDB0248971
Secondary Accession NumbersNone
Metabolite Identification
Common NameBenzamidoxime
Descriptionbenzamidoxime belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. benzamidoxime is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on benzamidoxime. This compound has been identified in human blood as reported by (PMID: 31557052 ). Benzamidoxime is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Benzamidoxime 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 HMDB0248971 (Benzamidoxime)


  Mrv1652306031609012D          

 10 10  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
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3D MOL for HMDB0248971 (Benzamidoxime)

HMDB0248971
     RDKit          3D
Benzamidoxime
 18 18  0  0  0  0  0  0  0  0999 V2000
    2.2015   -1.5281    0.0613 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6105   -0.4060   -0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4045    0.7608   -0.2697 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9344    1.4554    0.7465 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1491   -0.2271   -0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4089    1.0273   -0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7631    1.2355   -0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6053    0.1613   -0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0735   -1.0987    0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6856   -1.3052    0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6649   -2.3863    0.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5801    1.0873   -1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5409    1.1454    1.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2992    1.8560   -0.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1468    2.2319   -0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6979    0.2689   -0.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7050   -1.9682    0.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2988   -2.3102    0.2158 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
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
  3 12  1  0
  4 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
M  END
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3D SDF for HMDB0248971 (Benzamidoxime)


  Mrv1652306031609012D          

 10 10  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248971

> <DATABASE_NAME>
hmdb

> <SMILES>
ONC(=N)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H8N2O/c8-7(9-10)6-4-2-1-3-5-6/h1-5,10H,(H2,8,9)

> <INCHI_KEY>
MXOQNVMDKHLYCZ-UHFFFAOYSA-N

> <FORMULA>
C7H8N2O

> <MOLECULAR_WEIGHT>
136.154

> <EXACT_MASS>
136.063662886

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
13.84060868937869

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-hydroxybenzenecarboximidamide

> <ALOGPS_LOGP>
0.45

> <JCHEM_LOGP>
0.9553658963333334

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.87795286235939

> <JCHEM_PKA_STRONGEST_BASIC>
9.055397022806568

> <JCHEM_POLAR_SURFACE_AREA>
56.11

> <JCHEM_REFRACTIVITY>
59.9879

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-hydroxybenzenecarboximidamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0248971 (Benzamidoxime)

HMDB0248971
     RDKit          3D
Benzamidoxime
 18 18  0  0  0  0  0  0  0  0999 V2000
    2.2015   -1.5281    0.0613 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6105   -0.4060   -0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4045    0.7608   -0.2697 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9344    1.4554    0.7465 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1491   -0.2271   -0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4089    1.0273   -0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7631    1.2355   -0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6053    0.1613   -0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0735   -1.0987    0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6856   -1.3052    0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6649   -2.3863    0.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5801    1.0873   -1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5409    1.1454    1.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2992    1.8560   -0.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1468    2.2319   -0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6979    0.2689   -0.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7050   -1.9682    0.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2988   -2.3102    0.2158 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
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
  3 12  1  0
  4 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
M  END
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PDB for HMDB0248971 (Benzamidoxime)

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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   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  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       0.000   4.620   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       2.667   4.620   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    6                                                       
CONECT    6    4    5    7                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   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 HMDB0248971 (Benzamidoxime)

COMPND    HMDB0248971
HETATM    1  N1  UNL     1       2.201  -1.528   0.061  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.611  -0.406  -0.089  1.00  0.00           C  
HETATM    3  N2  UNL     1       2.404   0.761  -0.270  1.00  0.00           N  
HETATM    4  O1  UNL     1       2.934   1.455   0.746  1.00  0.00           O  
HETATM    5  C2  UNL     1       0.149  -0.227  -0.090  1.00  0.00           C  
HETATM    6  C3  UNL     1      -0.409   1.027  -0.260  1.00  0.00           C  
HETATM    7  C4  UNL     1      -1.763   1.236  -0.266  1.00  0.00           C  
HETATM    8  C5  UNL     1      -2.605   0.161  -0.098  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.074  -1.099   0.073  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.686  -1.305   0.079  1.00  0.00           C  
HETATM   11  H1  UNL     1       1.665  -2.386   0.193  1.00  0.00           H  
HETATM   12  H2  UNL     1       2.580   1.087  -1.232  1.00  0.00           H  
HETATM   13  H3  UNL     1       2.541   1.145   1.616  1.00  0.00           H  
HETATM   14  H4  UNL     1       0.299   1.856  -0.390  1.00  0.00           H  
HETATM   15  H5  UNL     1      -2.147   2.232  -0.402  1.00  0.00           H  
HETATM   16  H6  UNL     1      -3.698   0.269  -0.095  1.00  0.00           H  
HETATM   17  H7  UNL     1      -2.705  -1.968   0.208  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.299  -2.310   0.216  1.00  0.00           H  
CONECT    1    2    2   11
CONECT    2    3    5
CONECT    3    4   12
CONECT    4   13
CONECT    5    6    6   10
CONECT    6    7   14
CONECT    7    8    8   15
CONECT    8    9   16
CONECT    9   10   10   17
CONECT   10   18
END
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SMILES for HMDB0248971 (Benzamidoxime)

ONC(=N)C1=CC=CC=C1
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INCHI for HMDB0248971 (Benzamidoxime)

InChI=1S/C7H8N2O/c8-7(9-10)6-4-2-1-3-5-6/h1-5,10H,(H2,8,9)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Benzamide oximeChEBI
BenzohydroxamamideChEBI
N-HydroxybenzamidineChEBI
PhenylhydroxamidineChEBI
Chemical FormulaC7H8N2O
Average Molecular Weight136.154
Monoisotopic Molecular Weight136.063662886
IUPAC NameN-hydroxybenzenecarboximidamide
Traditional NameN-hydroxybenzenecarboximidamide
CAS Registry NumberNot Available
SMILES
ONC(=N)C1=CC=CC=C1
InChI Identifier
InChI=1S/C7H8N2O/c8-7(9-10)6-4-2-1-3-5-6/h1-5,10H,(H2,8,9)
InChI KeyMXOQNVMDKHLYCZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Amidine
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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
logP0.45ALOGPS
logP0.96ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)14.88ChemAxon
pKa (Strongest Basic)9.06ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area56.11 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity59.99 m³·mol⁻¹ChemAxon
Polarizability13.84 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]+127.47530932474
DeepCCS[M-H]-124.05530932474
DeepCCS[M-2H]-161.24130932474
DeepCCS[M+Na]+136.56130932474
AllCCS[M+H]+133.232859911
AllCCS[M+H-H2O]+128.832859911
AllCCS[M+NH4]+137.332859911
AllCCS[M+Na]+138.532859911
AllCCS[M-H]-126.432859911
AllCCS[M+Na-2H]-128.332859911
AllCCS[M+HCOO]-130.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
BenzamidoximeONC(=N)C1=CC=CC=C12340.0Standard polar33892256
BenzamidoximeONC(=N)C1=CC=CC=C11527.4Standard non polar33892256
BenzamidoximeONC(=N)C1=CC=CC=C11544.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Benzamidoxime,1TMS,isomer #1C[Si](C)(C)N(O)C(=N)C1=CC=CC=C11636.0Semi standard non polar33892256
Benzamidoxime,1TMS,isomer #1C[Si](C)(C)N(O)C(=N)C1=CC=CC=C11434.9Standard non polar33892256
Benzamidoxime,1TMS,isomer #1C[Si](C)(C)N(O)C(=N)C1=CC=CC=C12197.5Standard polar33892256
Benzamidoxime,1TMS,isomer #2C[Si](C)(C)N=C(NO)C1=CC=CC=C11556.6Semi standard non polar33892256
Benzamidoxime,1TMS,isomer #2C[Si](C)(C)N=C(NO)C1=CC=CC=C11470.6Standard non polar33892256
Benzamidoxime,1TMS,isomer #2C[Si](C)(C)N=C(NO)C1=CC=CC=C12147.6Standard polar33892256
Benzamidoxime,2TMS,isomer #1C[Si](C)(C)N=C(C1=CC=CC=C1)N(O)[Si](C)(C)C1592.6Semi standard non polar33892256
Benzamidoxime,2TMS,isomer #1C[Si](C)(C)N=C(C1=CC=CC=C1)N(O)[Si](C)(C)C1596.2Standard non polar33892256
Benzamidoxime,2TMS,isomer #1C[Si](C)(C)N=C(C1=CC=CC=C1)N(O)[Si](C)(C)C2037.8Standard polar33892256
Benzamidoxime,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(O)C(=N)C1=CC=CC=C11858.9Semi standard non polar33892256
Benzamidoxime,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(O)C(=N)C1=CC=CC=C11644.0Standard non polar33892256
Benzamidoxime,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(O)C(=N)C1=CC=CC=C12302.9Standard polar33892256
Benzamidoxime,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(NO)C1=CC=CC=C11830.6Semi standard non polar33892256
Benzamidoxime,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(NO)C1=CC=CC=C11673.4Standard non polar33892256
Benzamidoxime,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(NO)C1=CC=CC=C12239.1Standard polar33892256
Benzamidoxime,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(C1=CC=CC=C1)N(O)[Si](C)(C)C(C)(C)C2044.9Semi standard non polar33892256
Benzamidoxime,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(C1=CC=CC=C1)N(O)[Si](C)(C)C(C)(C)C2003.8Standard non polar33892256
Benzamidoxime,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(C1=CC=CC=C1)N(O)[Si](C)(C)C(C)(C)C2243.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Benzamidoxime GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-1900000000-694626de95e9a96650ed2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Benzamidoxime 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 - Benzamidoxime 10V, Positive-QTOFsplash10-000i-0900000000-fe0d16d640329c106fd02019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzamidoxime 20V, Positive-QTOFsplash10-0udr-0900000000-8a25c0547c5fe70d84d42019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzamidoxime 40V, Positive-QTOFsplash10-0uk9-9600000000-2cc44d1bd478d798bb102019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzamidoxime 10V, Negative-QTOFsplash10-000i-0900000000-c8ef91aa1acb7d0f0b352019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzamidoxime 20V, Negative-QTOFsplash10-000i-0900000000-3650176aefdfb0e0f49b2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzamidoxime 40V, Negative-QTOFsplash10-004i-9400000000-3129d64e6ea1506a66a72019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzamidoxime 10V, Positive-QTOFsplash10-0udi-0900000000-879b56c007d6e1ba5e632021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzamidoxime 20V, Positive-QTOFsplash10-0udi-2900000000-7f547c40670832ae6e042021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzamidoxime 40V, Positive-QTOFsplash10-0ufr-9400000000-be1a53252518d703c6f32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzamidoxime 10V, Negative-QTOFsplash10-000i-0900000000-198c02670272365289282021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzamidoxime 20V, Negative-QTOFsplash10-0udr-1900000000-c2fbbea847684814eb042021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzamidoxime 40V, Negative-QTOFsplash10-02vi-9500000000-2bbf60f3329d0968adb12021-10-12Wishart 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 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 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 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 ID62401
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound69186
PDB IDNot Available
ChEBI ID83354
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 ]

Enzymes

Enzyme Details
1. Molybdenum cofactor sulfurase
General function:
Involved in metabolic process
Specific function:
Sulfurates the molybdenum cofactor. Sulfation of molybdenum is essential for xanthine dehydrogenase (XDH) and aldehyde oxidase (ADO) enzymes in which molybdenum cofactor is liganded by 1 oxygen and 1 sulfur atom in active form. In vitro, the C-terminal domain is able to reduce N-hydroxylated prodrugs, such as benzamidoxime.
Gene Name:
MOCOS
Uniprot ID:
Q96EN8
Molecular weight:
98118.965