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Showing metabocard for Salicylhydroxamic acid (HMDB0257460)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 18:27:02 UTC
Update Date2021-09-26 23:13:51 UTC
HMDB IDHMDB0257460
Secondary Accession NumbersNone
Metabolite Identification
Common NameSalicylhydroxamic acid
DescriptionSalicylhydroxamic Acid, also known as 2-hydroxybenzhydroxamate or SHAM, belongs to the class of organic compounds known as salicylamides. These are carboxamide derivatives of salicylic acid. Salicylic acid is the ortho-hydroxylated derivative of benzoic acid. Based on a literature review a significant number of articles have been published on Salicylhydroxamic Acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Salicylhydroxamic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Salicylhydroxamic acid 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 HMDB0257460 (Salicylhydroxamic acid)


  Mrv0541 02231217122D          

 11 11  0  0  0  0            999 V2000
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   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
    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
    0.0000    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 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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
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3D MOL for HMDB0257460 (Salicylhydroxamic acid)

HMDB0257460
     RDKit          3D
Salicylhydroxamic acid
 18 18  0  0  0  0  0  0  0  0999 V2000
   -1.8953   -1.4888   -1.1030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5526   -0.4494   -0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5691    0.3774    0.0665 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8619    0.0740   -0.1911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1135   -0.2921   -0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7660   -1.2286   -0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1187   -1.1040   -0.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6643   -0.0570    0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    0.8676    0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4166    0.7605    0.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3670    1.7391    1.0493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3997    1.2145    0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1400   -0.7813    0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596   -2.0634   -1.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7757   -1.8457   -1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7450    0.0741    0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1871    1.7113    1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0577    2.4918    1.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  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 11  1  0
 10  5  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
 11 18  1  0
M  END
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3D SDF for HMDB0257460 (Salicylhydroxamic acid)


  Mrv0541 02231217122D          

 11 11  0  0  0  0            999 V2000
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   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
    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
    0.0000    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 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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257460

> <DATABASE_NAME>
hmdb

> <SMILES>
ONC(=O)C1=CC=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C7H7NO3/c9-6-4-2-1-3-5(6)7(10)8-11/h1-4,9,11H,(H,8,10)

> <INCHI_KEY>
HBROZNQEVUILML-UHFFFAOYSA-N

> <FORMULA>
C7H7NO3

> <MOLECULAR_WEIGHT>
153.1354

> <EXACT_MASS>
153.042593095

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
14.166873869347885

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N,2-dihydroxybenzamide

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
1.1671390613333332

> <ALOGPS_LOGS>
-1.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.851213449003092

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.009476066404712

> <JCHEM_PKA_STRONGEST_BASIC>
-5.262403530561273

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
38.881899999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
salicylhydroxamic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0257460 (Salicylhydroxamic acid)

HMDB0257460
     RDKit          3D
Salicylhydroxamic acid
 18 18  0  0  0  0  0  0  0  0999 V2000
   -1.8953   -1.4888   -1.1030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5526   -0.4494   -0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5691    0.3774    0.0665 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8619    0.0740   -0.1911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1135   -0.2921   -0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7660   -1.2286   -0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1187   -1.1040   -0.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6643   -0.0570    0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    0.8676    0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4166    0.7605    0.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3670    1.7391    1.0493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3997    1.2145    0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1400   -0.7813    0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596   -2.0634   -1.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7757   -1.8457   -1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7450    0.0741    0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1871    1.7113    1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0577    2.4918    1.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  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 11  1  0
 10  5  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
 11 18  1  0
M  END
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PDB for HMDB0257460 (Salicylhydroxamic acid)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM    2  N   UNK     0       4.001   3.850   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0257460 (Salicylhydroxamic acid)

COMPND    HMDB0257460
HETATM    1  O1  UNL     1      -1.895  -1.489  -1.103  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.553  -0.449  -0.417  1.00  0.00           C  
HETATM    3  N1  UNL     1      -2.569   0.377   0.066  1.00  0.00           N  
HETATM    4  O2  UNL     1      -3.862   0.074  -0.191  1.00  0.00           O  
HETATM    5  C2  UNL     1      -0.113  -0.292  -0.247  1.00  0.00           C  
HETATM    6  C3  UNL     1       0.766  -1.229  -0.807  1.00  0.00           C  
HETATM    7  C4  UNL     1       2.119  -1.104  -0.662  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.664  -0.057   0.038  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.808   0.868   0.593  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.417   0.760   0.457  1.00  0.00           C  
HETATM   11  O3  UNL     1      -0.367   1.739   1.049  1.00  0.00           O  
HETATM   12  H1  UNL     1      -2.400   1.215   0.614  1.00  0.00           H  
HETATM   13  H2  UNL     1      -4.140  -0.781   0.200  1.00  0.00           H  
HETATM   14  H3  UNL     1       0.360  -2.063  -1.365  1.00  0.00           H  
HETATM   15  H4  UNL     1       2.776  -1.846  -1.108  1.00  0.00           H  
HETATM   16  H5  UNL     1       3.745   0.074   0.175  1.00  0.00           H  
HETATM   17  H6  UNL     1       2.187   1.711   1.154  1.00  0.00           H  
HETATM   18  H7  UNL     1       0.058   2.492   1.554  1.00  0.00           H  
CONECT    1    2    2
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   11
CONECT   11   18
END
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SMILES for HMDB0257460 (Salicylhydroxamic acid)

ONC(=O)C1=CC=CC=C1O
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INCHI for HMDB0257460 (Salicylhydroxamic acid)

InChI=1S/C7H7NO3/c9-6-4-2-1-3-5(6)7(10)8-11/h1-4,9,11H,(H,8,10)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Hydroxybenzhydroxamic acidChEBI
2-Hydroxybenzohydroxamic acidChEBI
O-Hydroxybenzohydroxamic acidChEBI
Salicylohydroximic acidChEBI
SHAMChEBI
2-HydroxybenzhydroxamateGenerator
2-HydroxybenzohydroxamateGenerator
O-HydroxybenzohydroxamateGenerator
SalicylohydroximateGenerator
SalicylhydroxamateGenerator
Chemical FormulaC7H7NO3
Average Molecular Weight153.1354
Monoisotopic Molecular Weight153.042593095
IUPAC NameN,2-dihydroxybenzamide
Traditional Namesalicylhydroxamic acid
CAS Registry NumberNot Available
SMILES
ONC(=O)C1=CC=CC=C1O
InChI Identifier
InChI=1S/C7H7NO3/c9-6-4-2-1-3-5(6)7(10)8-11/h1-4,9,11H,(H,8,10)
InChI KeyHBROZNQEVUILML-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as salicylamides. These are carboxamide derivatives of salicylic acid. Salicylic acid is the ortho-hydroxylated derivative of benzoic acid.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentSalicylamides
Alternative Parents
Substituents
  • Salicylamide
  • Benzoyl
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Vinylogous acid
  • Hydroxamic acid
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen 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
logP0.21ALOGPS
logP1.17ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)8.01ChemAxon
pKa (Strongest Basic)-5.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area69.56 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity38.88 m³·mol⁻¹ChemAxon
Polarizability14.17 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]+130.87330932474
DeepCCS[M-H]-128.42330932474
DeepCCS[M-2H]-164.70130932474
DeepCCS[M+Na]+139.65430932474
AllCCS[M+H]+133.232859911
AllCCS[M+H-H2O]+128.732859911
AllCCS[M+NH4]+137.532859911
AllCCS[M+Na]+138.732859911
AllCCS[M-H]-128.332859911
AllCCS[M+Na-2H]-129.632859911
AllCCS[M+HCOO]-131.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Salicylhydroxamic acidONC(=O)C1=CC=CC=C1O2557.5Standard polar33892256
Salicylhydroxamic acidONC(=O)C1=CC=CC=C1O1623.9Standard non polar33892256
Salicylhydroxamic acidONC(=O)C1=CC=CC=C1O1551.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Salicylhydroxamic acid,2TMS,isomer #1C[Si](C)(C)OC1=CC=CC=C1C(=O)N(O)[Si](C)(C)C1700.1Semi standard non polar33892256
Salicylhydroxamic acid,2TMS,isomer #1C[Si](C)(C)OC1=CC=CC=C1C(=O)N(O)[Si](C)(C)C1694.1Standard non polar33892256
Salicylhydroxamic acid,2TMS,isomer #1C[Si](C)(C)OC1=CC=CC=C1C(=O)N(O)[Si](C)(C)C2003.6Standard polar33892256
Salicylhydroxamic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C(=O)N(O)[Si](C)(C)C(C)(C)C2146.1Semi standard non polar33892256
Salicylhydroxamic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C(=O)N(O)[Si](C)(C)C(C)(C)C2084.4Standard non polar33892256
Salicylhydroxamic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C(=O)N(O)[Si](C)(C)C(C)(C)C2260.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Salicylhydroxamic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-3900000000-698feafab5bad90e02592017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Salicylhydroxamic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Salicylhydroxamic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Salicylhydroxamic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Salicylhydroxamic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Salicylhydroxamic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Salicylhydroxamic acid 20V, Negative-QTOFsplash10-0006-9100000000-1075943d010c98e602372021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Salicylhydroxamic acid 10V, Negative-QTOFsplash10-001l-3900000000-050430a233cf0480cfbb2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Salicylhydroxamic acid 20V, Positive-QTOFsplash10-001i-9300000000-2dde2fa03e9788ceb3452021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Salicylhydroxamic acid 40V, Positive-QTOFsplash10-0i0r-9000000000-dded9201fbe1c7775e2a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Salicylhydroxamic acid 20V, Positive-QTOFsplash10-001i-9300000000-f451b2c73f6050f3dd142021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Salicylhydroxamic acid 10V, Positive-QTOFsplash10-0kh9-4900000000-fd817bb85dacd1d534422021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Salicylhydroxamic acid 40V, Positive-QTOFsplash10-0hhc-9000000000-0311a84aff2b6e29db212021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Salicylhydroxamic acid 10V, Positive-QTOFsplash10-0ff0-4900000000-d661778c00c690848f772021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Salicylhydroxamic acid 40V, Negative-QTOFsplash10-0006-9000000000-1273b35bcb8618d1ddf62021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Salicylhydroxamic acid 10V, Positive-QTOFsplash10-0udi-0900000000-ae44cf843754e1dc4b682017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Salicylhydroxamic acid 20V, Positive-QTOFsplash10-00di-3900000000-443b8462f184c55fbe592017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Salicylhydroxamic acid 40V, Positive-QTOFsplash10-0f6x-9200000000-175490bee91a3fe2c2d92017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Salicylhydroxamic acid 10V, Negative-QTOFsplash10-0udi-2900000000-4460e3214f9540c688e62017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Salicylhydroxamic acid 20V, Negative-QTOFsplash10-0k96-9500000000-4f90da488e930697fef22017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Salicylhydroxamic acid 40V, Negative-QTOFsplash10-0006-9100000000-02287288cdb10e8b83f82017-07-26Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-27Wishart 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 IDDB03819
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID60011
KEGG Compound IDC11343
BioCyc IDCPD-6543
BiGG IDNot Available
Wikipedia LinkSalicylhydroxamic_acid
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID45615
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1281521
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 ]