Hmdb loader

Showing metabocard for 2,5-Dihydroxybenzamide (HMDB0252697)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 10:40:42 UTC
Update Date2021-09-26 23:05:26 UTC
HMDB IDHMDB0252697
Secondary Accession NumbersNone
Metabolite Identification
Common Name2,5-Dihydroxybenzamide
Description2,5-Dihydroxybenzamide, also known as gentisamide, 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 small amount of articles have been published on 2,5-Dihydroxybenzamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,5-dihydroxybenzamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,5-Dihydroxybenzamide 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0252697 (2,5-Dihydroxybenzamide)


  Mrv1652309112112412D          

 11 11  0  0  0  0            999 V2000
    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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  3 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0252697 (2,5-Dihydroxybenzamide)

HMDB0252697
     RDKit          3D
2,5-Dihydroxybenzamide
 18 18  0  0  0  0  0  0  0  0999 V2000
    2.7684   -0.7335    0.4468 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9482    0.4221    0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5773    1.5040    0.2427 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5101    0.2834    0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0630   -0.9978    0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273   -1.1237    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0147   -2.3920    0.1062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2545   -0.0392   -0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7074    1.2084   -0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3095    1.3576   -0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1196    2.6581   -0.0984 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5707   -0.8872   -0.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5289   -1.3878    1.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5777   -1.8578    0.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1523   -2.9411   -0.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3378   -0.1484   -0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3614    2.0573   -0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0268    3.0176   -0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10  4  1  0
  1 12  1  0
  1 13  1  0
  5 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
 11 18  1  0
M  END
Download

3D SDF for HMDB0252697 (2,5-Dihydroxybenzamide)


  Mrv1652309112112412D          

 11 11  0  0  0  0            999 V2000
    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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  3 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252697

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H7NO3/c8-7(11)5-3-4(9)1-2-6(5)10/h1-3,9-10H,(H2,8,11)

> <INCHI_KEY>
FRXZIFVYTNMCHF-UHFFFAOYSA-N

> <FORMULA>
C7H7NO3

> <MOLECULAR_WEIGHT>
153.137

> <EXACT_MASS>
153.042593089

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
14.18111364328762

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,5-dihydroxybenzamide

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
0.8667554669999998

> <ALOGPS_LOGS>
-1.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.664018049113462

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.597560541749365

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1075754487767648

> <JCHEM_POLAR_SURFACE_AREA>
83.55000000000001

> <JCHEM_REFRACTIVITY>
39.09819999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzamide, 2,5-dihydroxy-

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0252697 (2,5-Dihydroxybenzamide)

HMDB0252697
     RDKit          3D
2,5-Dihydroxybenzamide
 18 18  0  0  0  0  0  0  0  0999 V2000
    2.7684   -0.7335    0.4468 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9482    0.4221    0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5773    1.5040    0.2427 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5101    0.2834    0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0630   -0.9978    0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273   -1.1237    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0147   -2.3920    0.1062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2545   -0.0392   -0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7074    1.2084   -0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3095    1.3576   -0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1196    2.6581   -0.0984 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5707   -0.8872   -0.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5289   -1.3878    1.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5777   -1.8578    0.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1523   -2.9411   -0.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3378   -0.1484   -0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3614    2.0573   -0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0268    3.0176   -0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10  4  1  0
  1 12  1  0
  1 13  1  0
  5 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
 11 18  1  0
M  END
Download

PDB for HMDB0252697 (2,5-Dihydroxybenzamide)

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   1.540   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -0.000   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  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      -2.667   0.000   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    4    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    3                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
Download

3D PDB for HMDB0252697 (2,5-Dihydroxybenzamide)

COMPND    HMDB0252697
HETATM    1  N1  UNL     1       2.768  -0.733   0.447  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.948   0.422   0.269  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.577   1.504   0.243  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.510   0.283   0.137  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.063  -0.998   0.186  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.427  -1.124   0.060  1.00  0.00           C  
HETATM    7  O2  UNL     1      -2.015  -2.392   0.106  1.00  0.00           O  
HETATM    8  C5  UNL     1      -2.254  -0.039  -0.112  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.707   1.208  -0.161  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.310   1.358  -0.034  1.00  0.00           C  
HETATM   11  O3  UNL     1       0.120   2.658  -0.098  1.00  0.00           O  
HETATM   12  H1  UNL     1       3.571  -0.887  -0.169  1.00  0.00           H  
HETATM   13  H2  UNL     1       2.529  -1.388   1.197  1.00  0.00           H  
HETATM   14  H3  UNL     1       0.578  -1.858   0.321  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.152  -2.941  -0.721  1.00  0.00           H  
HETATM   16  H5  UNL     1      -3.338  -0.148  -0.212  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.361   2.057  -0.297  1.00  0.00           H  
HETATM   18  H7  UNL     1       1.027   3.018  -0.038  1.00  0.00           H  
CONECT    1    2   12   13
CONECT    2    3    3    4
CONECT    4    5    5   10
CONECT    5    6   14
CONECT    6    7    8    8
CONECT    7   15
CONECT    8    9   16
CONECT    9   10   10   17
CONECT   10   11
CONECT   11   18
END
Download

SMILES for HMDB0252697 (2,5-Dihydroxybenzamide)

NC(=O)C1=C(O)C=CC(O)=C1
Download

INCHI for HMDB0252697 (2,5-Dihydroxybenzamide)

InChI=1S/C7H7NO3/c8-7(11)5-3-4(9)1-2-6(5)10/h1-3,9-10H,(H2,8,11)
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
GentisamideMeSH
Chemical FormulaC7H7NO3
Average Molecular Weight153.137
Monoisotopic Molecular Weight153.042593089
IUPAC Name2,5-dihydroxybenzamide
Traditional Namebenzamide, 2,5-dihydroxy-
CAS Registry NumberNot Available
SMILES
NC(=O)C1=C(O)C=CC(O)=C1
InChI Identifier
InChI=1S/C7H7NO3/c8-7(11)5-3-4(9)1-2-6(5)10/h1-3,9-10H,(H2,8,11)
InChI KeyFRXZIFVYTNMCHF-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
  • Benzamide
  • Benzoyl
  • Hydroquinone
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Vinylogous acid
  • Carboxamide group
  • Primary carboxylic acid amide
  • Carboxylic acid derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP0.26ALOGPS
logP0.87ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)8.6ChemAxon
pKa (Strongest Basic)-1.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area83.55 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity39.1 m³·mol⁻¹ChemAxon
Polarizability14.18 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]+134.08730932474
DeepCCS[M-H]-130.32130932474
DeepCCS[M-2H]-168.09630932474
DeepCCS[M+Na]+143.63530932474
AllCCS[M+H]+135.832859911
AllCCS[M+H-H2O]+131.532859911
AllCCS[M+NH4]+139.832859911
AllCCS[M+Na]+140.932859911
AllCCS[M-H]-127.132859911
AllCCS[M+Na-2H]-128.632859911
AllCCS[M+HCOO]-130.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,5-DihydroxybenzamideNC(=O)C1=C(O)C=CC(O)=C12701.3Standard polar33892256
2,5-DihydroxybenzamideNC(=O)C1=C(O)C=CC(O)=C11824.4Standard non polar33892256
2,5-DihydroxybenzamideNC(=O)C1=C(O)C=CC(O)=C11770.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,5-Dihydroxybenzamide,3TMS,isomer #1C[Si](C)(C)NC(=O)C1=CC(O[Si](C)(C)C)=CC=C1O[Si](C)(C)C1945.6Semi standard non polar33892256
2,5-Dihydroxybenzamide,3TMS,isomer #1C[Si](C)(C)NC(=O)C1=CC(O[Si](C)(C)C)=CC=C1O[Si](C)(C)C1929.1Standard non polar33892256
2,5-Dihydroxybenzamide,3TMS,isomer #1C[Si](C)(C)NC(=O)C1=CC(O[Si](C)(C)C)=CC=C1O[Si](C)(C)C1944.0Standard polar33892256
2,5-Dihydroxybenzamide,3TMS,isomer #2C[Si](C)(C)OC1=CC=C(O)C=C1C(=O)N([Si](C)(C)C)[Si](C)(C)C1961.6Semi standard non polar33892256
2,5-Dihydroxybenzamide,3TMS,isomer #2C[Si](C)(C)OC1=CC=C(O)C=C1C(=O)N([Si](C)(C)C)[Si](C)(C)C2067.2Standard non polar33892256
2,5-Dihydroxybenzamide,3TMS,isomer #2C[Si](C)(C)OC1=CC=C(O)C=C1C(=O)N([Si](C)(C)C)[Si](C)(C)C2021.6Standard polar33892256
2,5-Dihydroxybenzamide,3TMS,isomer #3C[Si](C)(C)OC1=CC=C(O)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C11886.4Semi standard non polar33892256
2,5-Dihydroxybenzamide,3TMS,isomer #3C[Si](C)(C)OC1=CC=C(O)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C11954.4Standard non polar33892256
2,5-Dihydroxybenzamide,3TMS,isomer #3C[Si](C)(C)OC1=CC=C(O)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C12002.3Standard polar33892256
2,5-Dihydroxybenzamide,4TMS,isomer #1C[Si](C)(C)OC1=CC=C(O[Si](C)(C)C)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C11974.5Semi standard non polar33892256
2,5-Dihydroxybenzamide,4TMS,isomer #1C[Si](C)(C)OC1=CC=C(O[Si](C)(C)C)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C11956.4Standard non polar33892256
2,5-Dihydroxybenzamide,4TMS,isomer #1C[Si](C)(C)OC1=CC=C(O[Si](C)(C)C)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C11882.9Standard polar33892256
2,5-Dihydroxybenzamide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C2616.3Semi standard non polar33892256
2,5-Dihydroxybenzamide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C2578.2Standard non polar33892256
2,5-Dihydroxybenzamide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C2338.7Standard polar33892256
2,5-Dihydroxybenzamide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=C(O)C=C1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2617.0Semi standard non polar33892256
2,5-Dihydroxybenzamide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=C(O)C=C1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2678.0Standard non polar33892256
2,5-Dihydroxybenzamide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=C(O)C=C1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2353.1Standard polar33892256
2,5-Dihydroxybenzamide,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC=C(O)C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C12612.3Semi standard non polar33892256
2,5-Dihydroxybenzamide,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC=C(O)C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C12574.8Standard non polar33892256
2,5-Dihydroxybenzamide,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC=C(O)C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C12339.9Standard polar33892256
2,5-Dihydroxybenzamide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C12840.0Semi standard non polar33892256
2,5-Dihydroxybenzamide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C12740.8Standard non polar33892256
2,5-Dihydroxybenzamide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C12356.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dihydroxybenzamide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udr-1900000000-74cc59e52a1008d0229d2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dihydroxybenzamide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dihydroxybenzamide GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dihydroxybenzamide GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dihydroxybenzamide GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dihydroxybenzamide GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dihydroxybenzamide GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dihydroxybenzamide GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dihydroxybenzamide GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dihydroxybenzamide GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dihydroxybenzamide GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dihydroxybenzamide GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dihydroxybenzamide GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dihydroxybenzamide GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dihydroxybenzamide GC-MS (TBDMS_2_3) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dihydroxybenzamide GC-MS (TBDMS_2_4) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dihydroxybenzamide 10V, Positive-QTOFsplash10-000i-0900000000-9a078e9ac8c28cc51c5b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dihydroxybenzamide 20V, Positive-QTOFsplash10-052r-0900000000-71e6f30b6d94667407072021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dihydroxybenzamide 40V, Positive-QTOFsplash10-053r-9200000000-96543368c423ad76ebfe2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dihydroxybenzamide 10V, Negative-QTOFsplash10-0udi-0900000000-832c7a6949b85c627ca02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dihydroxybenzamide 20V, Negative-QTOFsplash10-0a4i-1900000000-7dee9ff57eef8b63d15a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dihydroxybenzamide 40V, Negative-QTOFsplash10-0006-9000000000-cf1bda7957c8a00686c52021-10-12Wishart 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 NMR1H NMR Spectrum (1D, 200 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, 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 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 NMR1H NMR Spectrum (1D, 800 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 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 ID65709
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound72877
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 ]