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Showing metabocard for 3,4-Dihydroxybenzaldehyde (HMDB0059965)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2013-04-09 21:16:38 UTC
Update Date2023-02-21 17:29:39 UTC
HMDB IDHMDB0059965
Secondary Accession Numbers
  • HMDB59965
Metabolite Identification
Common Name3,4-Dihydroxybenzaldehyde
Description3,4-Dihydroxybenzaldehyde, also known as protocatechualdehyde or 1,2-dihydroxy-4-formylbenzene, 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. 3,4-Dihydroxybenzaldehyde is an extremely weak basic (essentially neutral) compound (based on its pKa). 3,4-Dihydroxybenzaldehyde is an almond, bitter, and dry tasting compound. Outside of the human body, 3,4-Dihydroxybenzaldehyde is found, on average, in the highest concentration within vinegars and grape wines. 3,4-Dihydroxybenzaldehyde has also been detected, but not quantified in, several different foods, such as orange bell peppers, common wheats, spelts, horseradish tree, and muskmelons. This could make 3,4-dihydroxybenzaldehyde a potential biomarker for the consumption of these foods.
Structure
Data?1677000579
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059965 (3,4-Dihydroxybenzaldehyde)


  Mrv0541 02241219242D          

 10 10  0  0  0  0            999 V2000
   -0.0417    1.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0417    0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7022    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7022   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0417   -0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4460    0.8258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4460   -0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4460   -1.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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 HMDB0059965 (3,4-Dihydroxybenzaldehyde)

HMDB0059965
     RDKit          3D
3,4-Dihydroxybenzaldehyde
 16 16  0  0  0  0  0  0  0  0999 V2000
   -3.2401    1.1360    0.3132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6660    0.0241    0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2116   -0.0840    0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6250   -1.3350    0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7584   -1.4538    0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5240   -0.3083    0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8986   -0.3719    0.3933 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9031    0.9306    0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6730    2.0851    0.4585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4632    1.0543    0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2823   -0.8633    0.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2854   -2.1894    0.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276   -2.4237    0.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4068   -1.2377    0.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2972    3.0012    0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9151    2.0357    0.3990 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  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10  3  1  0
  2 11  1  0
  4 12  1  0
  5 13  1  0
  7 14  1  0
  9 15  1  0
 10 16  1  0
M  END
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3D SDF for HMDB0059965 (3,4-Dihydroxybenzaldehyde)


  Mrv0541 02241219242D          

 10 10  0  0  0  0            999 V2000
   -0.0417    1.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0417    0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7022    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7022   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0417   -0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4460    0.8258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4460   -0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4460   -1.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059965

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=C(C=O)C=C1O

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

> <INCHI_KEY>
IBGBGRVKPALMCQ-UHFFFAOYSA-N

> <FORMULA>
C7H6O3

> <MOLECULAR_WEIGHT>
138.1207

> <EXACT_MASS>
138.031694058

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
12.865164462048833

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4-dihydroxybenzaldehyde

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
1.0786175173333334

> <ALOGPS_LOGS>
-0.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.884399904920077

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.459808177531965

> <JCHEM_PKA_STRONGEST_BASIC>
-6.325186624643433

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
36.6038

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dihydroxybenzaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0059965 (3,4-Dihydroxybenzaldehyde)

HMDB0059965
     RDKit          3D
3,4-Dihydroxybenzaldehyde
 16 16  0  0  0  0  0  0  0  0999 V2000
   -3.2401    1.1360    0.3132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6660    0.0241    0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2116   -0.0840    0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6250   -1.3350    0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7584   -1.4538    0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5240   -0.3083    0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8986   -0.3719    0.3933 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9031    0.9306    0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6730    2.0851    0.4585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4632    1.0543    0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2823   -0.8633    0.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2854   -2.1894    0.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276   -2.4237    0.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4068   -1.2377    0.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2972    3.0012    0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9151    2.0357    0.3990 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  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10  3  1  0
  2 11  1  0
  4 12  1  0
  5 13  1  0
  7 14  1  0
  9 15  1  0
 10 16  1  0
M  END
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PDB for HMDB0059965 (3,4-Dihydroxybenzaldehyde)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -0.078   3.084   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.078   1.541   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.311   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.311  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.078  -1.541   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.311  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.311   0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.699   1.541   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.699  -1.541   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.699  -3.084   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    2    6    8                                                  
CONECT    8    7                                                            
CONECT    9    4   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 HMDB0059965 (3,4-Dihydroxybenzaldehyde)

COMPND    HMDB0059965
HETATM    1  O1  UNL     1      -3.240   1.136   0.313  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.666   0.024   0.284  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.212  -0.084   0.312  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.625  -1.335   0.278  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.758  -1.454   0.305  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.524  -0.308   0.365  1.00  0.00           C  
HETATM    7  O2  UNL     1       2.899  -0.372   0.393  1.00  0.00           O  
HETATM    8  C6  UNL     1       0.903   0.931   0.398  1.00  0.00           C  
HETATM    9  O3  UNL     1       1.673   2.085   0.459  1.00  0.00           O  
HETATM   10  C7  UNL     1      -0.463   1.054   0.372  1.00  0.00           C  
HETATM   11  H1  UNL     1      -3.282  -0.863   0.237  1.00  0.00           H  
HETATM   12  H2  UNL     1      -1.285  -2.189   0.232  1.00  0.00           H  
HETATM   13  H3  UNL     1       1.228  -2.424   0.279  1.00  0.00           H  
HETATM   14  H4  UNL     1       3.407  -1.238   0.372  1.00  0.00           H  
HETATM   15  H5  UNL     1       1.297   3.001   0.485  1.00  0.00           H  
HETATM   16  H6  UNL     1      -0.915   2.036   0.399  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   11
CONECT    3    4    4   10
CONECT    4    5   12
CONECT    5    6    6   13
CONECT    6    7    8
CONECT    7   14
CONECT    8    9   10   10
CONECT    9   15
CONECT   10   16
END
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SMILES for HMDB0059965 (3,4-Dihydroxybenzaldehyde)

OC1=CC=C(C=O)C=C1O
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INCHI for HMDB0059965 (3,4-Dihydroxybenzaldehyde)

InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1,2-Dihydroxy-4-formylbenzeneChEBI
3,4-DihydroxybenzenecarbonalChEBI
4-Formyl-1,2-benzenediolChEBI
4-Formyl-1,2-dihydroxybenzeneChEBI
ProtocatechualdehydeChEBI
Protocatechuic aldehydeChEBI
Protocatechualdehyde, 3H-labeledMeSH
Rancinamycin IVMeSH
Protocatechualdehyde, formyl-14C-labeledMeSH
3,4-DihydroxybenzaldehydeHMDB
Chemical FormulaC7H6O3
Average Molecular Weight138.1207
Monoisotopic Molecular Weight138.031694058
IUPAC Name3,4-dihydroxybenzaldehyde
Traditional Name3,4-dihydroxybenzaldehyde
CAS Registry Number139-85-5
SMILES
OC1=CC=C(C=O)C=C1O
InChI Identifier
InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H
InChI KeyIBGBGRVKPALMCQ-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
  • Catechol
  • Benzoyl
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial applicationBiological role
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
Water Solubility14.3 g/LALOGPS
logP0.89ALOGPS
logP1.08ChemAxon
logS-0.99ALOGPS
pKa (Strongest Acidic)7.46ChemAxon
pKa (Strongest Basic)-6.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity36.6 m³·mol⁻¹ChemAxon
Polarizability12.87 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]+127.5931661259
DarkChem[M-H]-124.83731661259
DeepCCS[M+H]+129.51330932474
DeepCCS[M-H]-127.13830932474
DeepCCS[M-2H]-163.32630932474
DeepCCS[M+Na]+138.24430932474
AllCCS[M+H]+129.332859911
AllCCS[M+H-H2O]+124.732859911
AllCCS[M+NH4]+133.732859911
AllCCS[M+Na]+134.932859911
AllCCS[M-H]-124.632859911
AllCCS[M+Na-2H]-126.232859911
AllCCS[M+HCOO]-128.032859911

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, 2022.2.67 minutes32390414
Predicted by Siyang on May 30, 202210.6353 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.67 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1141.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid354.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid104.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid224.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid120.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid419.8 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 Acid448.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)182.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid786.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid276.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1026.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid256.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid369.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate603.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA301.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water283.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3,4-DihydroxybenzaldehydeOC1=CC=C(C=O)C=C1O2688.0Standard polar33892256
3,4-DihydroxybenzaldehydeOC1=CC=C(C=O)C=C1O1287.8Standard non polar33892256
3,4-DihydroxybenzaldehydeOC1=CC=C(C=O)C=C1O1612.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3,4-Dihydroxybenzaldehyde,1TMS,isomer #1C[Si](C)(C)OC1=CC=C(C=O)C=C1O1535.6Semi standard non polar33892256
3,4-Dihydroxybenzaldehyde,1TMS,isomer #2C[Si](C)(C)OC1=CC(C=O)=CC=C1O1512.9Semi standard non polar33892256
3,4-Dihydroxybenzaldehyde,2TMS,isomer #1C[Si](C)(C)OC1=CC=C(C=O)C=C1O[Si](C)(C)C1619.0Semi standard non polar33892256
3,4-Dihydroxybenzaldehyde,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(C=O)C=C1O1804.9Semi standard non polar33892256
3,4-Dihydroxybenzaldehyde,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC(C=O)=CC=C1O1772.6Semi standard non polar33892256
3,4-Dihydroxybenzaldehyde,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(C=O)C=C1O[Si](C)(C)C(C)(C)C2070.2Semi standard non polar33892256
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected and Quantified3.577 +/- 0.566 umol/mmol creatinineAdult (>18 years old)MaleNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB11268
Phenol Explorer Compound ID723
FooDB IDFDB012060
KNApSAcK IDC00018099
Chemspider ID8438
KEGG Compound IDC16700
BioCyc IDCPD-7616
BiGG IDNot Available
Wikipedia LinkProtocatechuic aldehyde
METLIN IDNot Available
PubChem Compound8768
PDB IDNot Available
ChEBI ID50205
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. Loke WM, Jenner AM, Proudfoot JM, McKinley AJ, Hodgson JM, Halliwell B, Croft KD: A metabolite profiling approach to identify biomarkers of flavonoid intake in humans. J Nutr. 2009 Dec;139(12):2309-14. doi: 10.3945/jn.109.113613. Epub 2009 Oct 7. [PubMed:19812218 ]