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Showing metabocard for Gentisate aldehyde (HMDB0004062)

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enzymes (1) Show 1 protein
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2006-08-13 10:10:05 UTC
Update Date2023-02-21 17:16:52 UTC
HMDB IDHMDB0004062
Secondary Accession Numbers
  • HMDB04062
Metabolite Identification
Common NameGentisate aldehyde
DescriptionGentisate aldehyde belongs to the class of organic compounds known as hydroxybenzaldehydes. These are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group. Gentisate aldehyde exists in all living organisms, ranging from bacteria to humans. Gentisate aldehyde has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make gentisate aldehyde a potential biomarker for the consumption of these foods. Gentisate aldehyde is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Gentisate aldehyde.
Structure
Data?1676999812
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0004062 (Gentisate aldehyde)


  Mrv0541 02231219522D          

 10 10  0  0  0  0            999 V2000
   14.4660  -10.1804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3240  -11.8304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1806   -8.9430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8951   -9.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1806  -10.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6095  -11.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8951  -10.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6095  -10.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1806  -11.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8951  -11.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
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3D MOL for HMDB0004062 (Gentisate aldehyde)

HMDB0004062
     RDKit          3D
Gentisate aldehyde
 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.3992   -1.9471    0.4617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1994   -0.7083    0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8462   -0.2277    0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2026   -1.1262    0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5145   -0.7441   -0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5444   -1.6738   -0.0838 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7457    0.6052   -0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7033    1.5076   -0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6174    1.1153   -0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6517    2.0426   -0.1707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0756   -0.1018    0.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0342   -2.1993    0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0165   -1.8991    0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7733    0.9321   -0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    2.5777   -0.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125    1.8470   -0.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9  3  1  0
  2 11  1  0
  4 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  1  0
M  END
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3D SDF for HMDB0004062 (Gentisate aldehyde)


  Mrv0541 02231219522D          

 10 10  0  0  0  0            999 V2000
   14.4660  -10.1804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3240  -11.8304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1806   -8.9430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8951   -9.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1806  -10.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6095  -11.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8951  -10.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6095  -10.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1806  -11.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8951  -11.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0004062

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC(C=O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O3/c8-4-5-3-6(9)1-2-7(5)10/h1-4,9-10H

> <INCHI_KEY>
CLFRCXCBWIQVRN-UHFFFAOYSA-N

> <FORMULA>
C7H6O3

> <MOLECULAR_WEIGHT>
138.1207

> <EXACT_MASS>
138.031694058

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
12.838369099750986

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,5-dihydroxybenzaldehyde

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
1.7286175173333331

> <ALOGPS_LOGS>
-0.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.78625756365329

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.762911963628909

> <JCHEM_PKA_STRONGEST_BASIC>
-5.914121113442431

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
36.60380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5-dihydroxybenzaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0004062 (Gentisate aldehyde)

HMDB0004062
     RDKit          3D
Gentisate aldehyde
 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.3992   -1.9471    0.4617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1994   -0.7083    0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8462   -0.2277    0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2026   -1.1262    0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5145   -0.7441   -0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5444   -1.6738   -0.0838 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7457    0.6052   -0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7033    1.5076   -0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6174    1.1153   -0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6517    2.0426   -0.1707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0756   -0.1018    0.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0342   -2.1993    0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0165   -1.8991    0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7733    0.9321   -0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    2.5777   -0.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125    1.8470   -0.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9  3  1  0
  2 11  1  0
  4 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  1  0
M  END
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PDB for HMDB0004062 (Gentisate aldehyde)

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      27.003 -19.003   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      32.338 -22.083   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      28.337 -16.694   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      29.671 -17.464   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      28.337 -19.774   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      31.004 -21.314   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      29.671 -19.003   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      31.004 -19.774   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      28.337 -21.314   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      29.671 -22.083   0.000  0.00  0.00           C+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3    4                                                            
CONECT    4    3    7                                                       
CONECT    5    1    7    9                                                  
CONECT    6    2    8   10                                                  
CONECT    7    4    5    8                                                  
CONECT    8    6    7                                                       
CONECT    9    5   10                                                       
CONECT   10    6    9                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0004062 (Gentisate aldehyde)

COMPND    HMDB0004062
HETATM    1  O1  UNL     1      -2.399  -1.947   0.462  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.199  -0.708   0.269  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.846  -0.228   0.063  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.203  -1.126   0.080  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.515  -0.744  -0.108  1.00  0.00           C  
HETATM    6  O2  UNL     1       2.544  -1.674  -0.084  1.00  0.00           O  
HETATM    7  C5  UNL     1       1.746   0.605  -0.319  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.703   1.508  -0.338  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.617   1.115  -0.148  1.00  0.00           C  
HETATM   10  O3  UNL     1      -1.652   2.043  -0.171  1.00  0.00           O  
HETATM   11  H1  UNL     1      -3.076  -0.102   0.274  1.00  0.00           H  
HETATM   12  H2  UNL     1       0.034  -2.199   0.247  1.00  0.00           H  
HETATM   13  H3  UNL     1       3.016  -1.899   0.791  1.00  0.00           H  
HETATM   14  H4  UNL     1       2.773   0.932  -0.470  1.00  0.00           H  
HETATM   15  H5  UNL     1       0.868   2.578  -0.504  1.00  0.00           H  
HETATM   16  H6  UNL     1      -2.613   1.847  -0.045  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   11
CONECT    3    4    4    9
CONECT    4    5   12
CONECT    5    6    7    7
CONECT    6   13
CONECT    7    8   14
CONECT    8    9    9   15
CONECT    9   10
CONECT   10   16
END
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SMILES for HMDB0004062 (Gentisate aldehyde)

OC1=CC(C=O)=C(O)C=C1
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INCHI for HMDB0004062 (Gentisate aldehyde)

InChI=1S/C7H6O3/c8-4-5-3-6(9)1-2-7(5)10/h1-4,9-10H
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
GentisaldehydeChEBI
2,5-DihydroxybenzaldehydeKegg
Gentisic acid aldehydeGenerator
2,5-Dihydroxybenzaldehyde polymerHMDB
Gentisate aldehydeChEBI
Chemical FormulaC7H6O3
Average Molecular Weight138.1207
Monoisotopic Molecular Weight138.031694058
IUPAC Name2,5-dihydroxybenzaldehyde
Traditional Name2,5-dihydroxybenzaldehyde
CAS Registry Number1194-98-5
SMILES
OC1=CC(C=O)=C(O)C=C1
InChI Identifier
InChI=1S/C7H6O3/c8-4-5-3-6(9)1-2-7(5)10/h1-4,9-10H
InChI KeyCLFRCXCBWIQVRN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroxybenzaldehydes. These are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentHydroxybenzaldehydes
Alternative Parents
Substituents
  • Hydroxybenzaldehyde
  • Hydroquinone
  • Benzoyl
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Vinylogous acid
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point100.00 to 103.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point276.00 to 277.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility13800 mg/L @ 25 °C (exp)The Good Scents Company Information System
LogP0.54JIN,LJ ET AL. (1998)
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M-H]-Not Available119.536http://allccs.zhulab.cn/database/detail?ID=AllCCS00000400
[M+H]+Not Available121.948http://allccs.zhulab.cn/database/detail?ID=AllCCS00000400
Predicted Molecular Properties
PropertyValueSource
Water Solubility14.9 g/LALOGPS
logP1.02ALOGPS
logP1.73ChemAxon
logS-0.97ALOGPS
pKa (Strongest Acidic)8.76ChemAxon
pKa (Strongest Basic)-5.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity36.6 m³·mol⁻¹ChemAxon
Polarizability12.84 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
DarkChem[M+H]+126.84831661259
DarkChem[M-H]-123.39231661259
DeepCCS[M+H]+126.81530932474
DeepCCS[M-H]-123.36530932474
DeepCCS[M-2H]-160.71830932474
DeepCCS[M+Na]+136.13930932474
AllCCS[M+H]+129.132859911
AllCCS[M+H-H2O]+124.432859911
AllCCS[M+NH4]+133.432859911
AllCCS[M+Na]+134.732859911
AllCCS[M-H]-123.232859911
AllCCS[M+Na-2H]-124.832859911
AllCCS[M+HCOO]-126.732859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.2.27 minutes32390414
Predicted by Siyang on May 30, 202211.788 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.37 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid57.5 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1546.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid394.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid125.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid265.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid260.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid493.5 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid571.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)133.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid924.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid331.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1142.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid342.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid438.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate654.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA284.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water230.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Gentisate aldehydeOC1=CC(C=O)=C(O)C=C12573.1Standard polar33892256
Gentisate aldehydeOC1=CC(C=O)=C(O)C=C11418.7Standard non polar33892256
Gentisate aldehydeOC1=CC(C=O)=C(O)C=C11571.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Gentisate aldehyde,1TMS,isomer #1C[Si](C)(C)OC1=CC=C(O)C(C=O)=C11545.1Semi standard non polar33892256
Gentisate aldehyde,1TMS,isomer #2C[Si](C)(C)OC1=CC=C(O)C=C1C=O1600.0Semi standard non polar33892256
Gentisate aldehyde,2TMS,isomer #1C[Si](C)(C)OC1=CC=C(O[Si](C)(C)C)C(C=O)=C11653.6Semi standard non polar33892256
Gentisate aldehyde,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(O)C(C=O)=C11797.2Semi standard non polar33892256
Gentisate aldehyde,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=C(O)C=C1C=O1869.3Semi standard non polar33892256
Gentisate aldehyde,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C12140.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Gentisate aldehyde GC-MS (1 MEOX; 2 TMS)splash10-00kp-5960000000-bec903f315e1845244d72014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Gentisate aldehyde GC-MS (Non-derivatized)splash10-00kp-5960000000-bec903f315e1845244d72017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Gentisate aldehyde GC-EI-TOF (Non-derivatized)splash10-000f-3950000000-8e919d9041c5385601342017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Gentisate aldehyde GC-MS (Non-derivatized) - 70eV, Positivesplash10-052r-1900000000-0b145e1b76109b0e3eb42017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Gentisate aldehyde GC-MS (2 TMS) - 70eV, Positivesplash10-00xr-7590000000-455567d8dfbc7e3dba5e2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Gentisate aldehyde GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Gentisate aldehyde 35V, Negative-QTOFsplash10-0a4i-0900000000-90662d0618d9cce000242021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gentisate aldehyde 10V, Positive-QTOFsplash10-000i-0900000000-af21f8eeeeadcc46cbfc2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gentisate aldehyde 20V, Positive-QTOFsplash10-000i-0900000000-04c4fa8144677146316e2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gentisate aldehyde 40V, Positive-QTOFsplash10-0a6r-9400000000-d411348adc0ce1a201152015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gentisate aldehyde 10V, Negative-QTOFsplash10-000i-0900000000-62156de1635566675d5d2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gentisate aldehyde 20V, Negative-QTOFsplash10-000i-0900000000-b2aa10703171a591e1412015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gentisate aldehyde 40V, Negative-QTOFsplash10-0pvr-9500000000-27265e763c9f32220d262015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gentisate aldehyde 10V, Positive-QTOFsplash10-03di-0900000000-612dd269992a41de38f02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gentisate aldehyde 20V, Positive-QTOFsplash10-06zc-9700000000-c89dd3c5369bbd7366222021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gentisate aldehyde 40V, Positive-QTOFsplash10-052o-9000000000-2cecf007249aad42befc2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gentisate aldehyde 10V, Negative-QTOFsplash10-052r-0900000000-cdee32ee754a5d861e5e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gentisate aldehyde 20V, Negative-QTOFsplash10-0a4i-1900000000-e6e58f0193f4c0b3eadd2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gentisate aldehyde 40V, Negative-QTOFsplash10-0pxu-9000000000-b730150e2cac64de83722021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023295
KNApSAcK IDNot Available
Chemspider ID64111
KEGG Compound IDC05585
BioCyc IDCPD-16722
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound70949
PDB IDNot Available
ChEBI ID28508
Food Biomarker OntologyNot Available
VMH IDHC01522
MarkerDB IDNot Available
Good Scents IDrw1057161
References
Synthesis ReferenceZeng, Hanwei; Zhang, Ting; Liu, Lin; Lai, Weiming. Synthesis of hydroxybenzaldehydes by Reimer-Tiemann reaction with phase transfer catalyst. Huanan Ligong Daxue Xuebao, Ziran Kexueban (1997), 25(12), 70-74.
Material Safety Data Sheet (MSDS)Download (PDF)
General ReferencesNot Available

Enzymes

Enzyme Details
1. Aldehyde oxidase
General function:
Involved in oxidoreductase activity
Specific function:
Not Available
Gene Name:
AOX1
Uniprot ID:
Q06278
Molecular weight:
147916.735
Reactions
Gentisic acid + Hydrogen peroxide → Gentisate aldehyde + Oxygen + Waterdetails