MiMeDB: Showing metabocard for Homovanillic acid (MMDBc0033653)

Not Available

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:57:34 UTC

Update Date

2024-10-15 21:52:50 UTC

Metabolite ID

MMDBc0033653

Metabolite Identification

Common Name

Homovanillic acid

Description

Homovanillic acid (HVA), also known as homovanillate, belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. HVA is also classified as a catechol. HVA is a major catecholamine metabolite that is produced by a consecutive action of monoamine oxidase and catechol-O-methyltransferase on dopamine. HVA is typically elevated in patients with catecholamine-secreting tumors (such as neuroblastoma, pheochromocytoma, and other neural crest tumors). HVA levels are also used in monitoring patients who have been treated for these kinds tumors. HVA levels may also be altered in disorders of catecholamine metabolism such as monoamine oxidase-A (MOA) deficiency. MOA deficiency can cause decreased urinary HVA values, while a deficiency of dopamine beta-hydrolase (the enzyme that converts dopamine to norepinephrine) can cause elevated urinary HVA values. Within humans, HVA participates in a number of enzymatic reactions. In particular, HVA and pyrocatechol can be biosynthesized from 3,4-dihydroxybenzeneacetic acid and guaiacol. This reaction is catalyzed by the enzyme known as catechol O-methyltransferase. In addition, HVA can be biosynthesized from homovanillin through the action of the enzyme known aldehyde dehydrogenase. HVA has recently been found in a number of beers and appears to arise from the fermentation process (https://doi.org/10.1006/fstl.1999.0593). HVA is also a metabolite of Bifidobacterium (PMID: 24958563 ) and the bacterial breakdown of dietary flavonoids. Dietary flavonols commonly found in tomatoes, onions, and tea, can lead to significantly elevated levels of urinary HVA (PMID: 20933512 ). Likewise, the microbial digestion of hydroxytyrosol (found in olive oil) can also lead to elevated levels of HVA in humans (PMID: 11929304 ).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652310021912052D          

 13 13  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
    0.7145    1.2374    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
   -0.6411   -0.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0525   -0.7427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4113   -0.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5403    0.5913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  2  9  1  0  0  0  0
  8 10  1  0  0  0  0
  7 12  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  3  11  12  13
M  SBL   1  1  11
M  SMT   1 COOH
M  SAP   1  1  12   7  1
M  END
> <DATABASE_ID>
MMDBc0033653

> <DATABASE_NAME>
MIME

> <SMILES>
COC1=CC(CC(O)=O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)

> <INCHI_KEY>
QRMZSPFSDQBLIX-UHFFFAOYSA-N

> <FORMULA>
C9H10O4

> <MOLECULAR_WEIGHT>
182.1733

> <EXACT_MASS>
182.057908808

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
17.738134603087865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-hydroxy-3-methoxyphenyl)acetic acid

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
1.1497575179999997

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.948757939292548

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7448569898637887

> <JCHEM_PKA_STRONGEST_BASIC>
-4.892538176084046

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
45.8097

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
homovanillic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-OCT-19         0                                  
HETATM    1  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.197  -0.969   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   11  O   COOH     1      -3.831  -1.386   0.000  0.00  0.00           O+0
HETATM   12  C   COOH     1      -2.634  -0.417   0.000  0.00  0.00           C+0
HETATM   13  O   COOH     1      -2.875   1.104   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    5    9                                                  
CONECT    3    4    6    7                                                  
CONECT    4    1    3                                                       
CONECT    5    2    6    8                                                  
CONECT    6    3    5                                                       
CONECT    7    3   12                                                       
CONECT    8    5   10                                                       
CONECT    9    2                                                            
CONECT   10    8                                                            
CONECT   11   12                                                            
CONECT   12   11   13    7                                                  
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

Synonyms

Value	Source
(4-Hydroxy-3-methoxyphenyl)acetic acid	ChEBI
3-Methoxy-4-hydroxyphenylacetate	ChEBI
3-Methoxy-4-hydroxyphenylacetic acid	ChEBI
4-Hydroxy-3-methoxybenzeneacetic acid	ChEBI
HVA	ChEBI
Vanillacetic acid	ChEBI
(4-Hydroxy-3-methoxyphenyl)acetate	Generator
4-Hydroxy-3-methoxybenzeneacetate	Generator
Vanillacetate	Generator
Homovanillate	Generator
3-Methoxy-4-hydroxy-phenylacetic acid	HMDB
4-Hydroxy 3-methoxyphenylacetic acid	HMDB
4-Hydroxy-3-methoxyphenylacetic acid	HMDB
Homovanilate	HMDB
Homovanilic acid	HMDB
Homovanillinic acid	HMDB
Vanilacetate	HMDB
Vanilacetic acid	HMDB
3 Methoxy 4 hydroxyphenylacetic acid	HMDB
Acid, 3-methoxy-4-hydroxyphenylacetic	HMDB
Acid, 4-hydroxy-3-methoxyphenylacetic	HMDB
4 Hydroxy 3 methoxyphenylacetic acid	HMDB
Acid, homovanillic	HMDB
3'-Methoxy-4'-hydroxyphenylacetic acid	HMDB
3’-methoxy-4’-hydroxyphenylacetic acid	HMDB
4'-Hydroxy-3'-methoxy-phenylacetic acid	HMDB
2-(4-Hydroxy-3-methoxyphenyl)acetic acid	HMDB
4'-Hydroxy-3'-methoxyphenylacetic acid	HMDB

Molecular Formula

C₉H₁₀O₄

Average Mass

182.1733

Monoisotopic Mass

182.057908808

IUPAC Name

2-(4-hydroxy-3-methoxyphenyl)acetic acid

Traditional Name

homovanillic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(CC(O)=O)=CC=C1O

InChI Identifier

InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)

InChI Key

QRMZSPFSDQBLIX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Organic oxygen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

monocarboxylic acid (CHEBI:545959 )
phenols (CHEBI:545959 )
monomethoxybenzene (CHEBI:545959 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	2.72 g/L	ALOGPS
logP	1.02	ALOGPS
logP	1.15	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	3.74	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	45.81 m³·mol⁻¹	ChemAxon
Polarizability	17.74 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)	splash10-056r-1962000000-4f8e427392aa8e136095	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (2 TMS)	splash10-056r-2972000000-f53a7b3ac40c099e3c99	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9800000000-def178a40b9d8cc16724	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-06vi-0596000000-729a4b24107b98261cb2	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-056r-1962000000-4f8e427392aa8e136095	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-056r-2972000000-f53a7b3ac40c099e3c99	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-056r-1962000000-24557ef3db49c59cd5dd	2017-09-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-1900000000-cb0e3eb7a6d9e785a2f8	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-01w0-9352000000-0e2f11bc503dd5ce6345	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Negative (Annotated)	splash10-000i-0900000000-994a78c607c1b6a724d2	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Negative (Annotated)	splash10-00fr-4900000000-ca5ef14a72dcdf3cf9fe	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Negative (Annotated)	splash10-00dl-9700000000-44f2784ec5407e93ea57	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative	splash10-0019-0900000000-aafe8aee1cf8c42b941a	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative	splash10-000i-1900000000-313fe6eb451badd5c052	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative	splash10-0609-6900000000-11aa4fb169e782205ea3	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative	splash10-014i-9200000000-637a59b417fe2b2e7f58	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negative	splash10-014i-9000000000-7b87b58730add4511c8a	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0019-0900000000-aafe8aee1cf8c42b941a	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-000i-1900000000-313fe6eb451badd5c052	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0609-6900000000-11aa4fb169e782205ea3	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-014i-9200000000-1bc951858c2e658a79af	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-014i-9000000000-7b87b58730add4511c8a	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , negative	splash10-000i-0900000000-0c3c4c703b4b9743a521	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , negative	splash10-000i-0900000000-a5e048e5e58ed8e57ecd	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , negative	splash10-0079-0900000000-35fbf40336719c96dd3d	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9100000000-b408942abbf2cafac06e	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-00di-4900000000-39dd2b8775ad5c5ec2f0	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-000i-4900000000-c9fd7643f48c0e43dc87	2021-09-20	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0900000000-57e5685e37a2d70f9ab4	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kr-0900000000-b8470b9851db4df96b61	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052r-3900000000-2690d7c586d4f7c3dccf	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001r-0900000000-713f0600845faa67fec3	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01qi-0900000000-30a79a8a4d5cf0ffc864	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05fr-2900000000-6f967f9e7f7117a9d1e4	2015-04-25	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-000i-3900000000-b8c848b70c066282b36f	2014-09-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)		2012-12-04	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)		2014-09-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)		2014-09-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, experimental)		2016-10-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, D₂O, experimental)		2016-10-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-29	View Spectrum
2D NMR	[¹H, ¹H]-TOCSY. Unexported temporarily by An Chi on Oct 15, 2021 until json or nmrML file is generated. 2D NMR Spectrum (experimental)		2012-12-04	View Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)		2012-12-04	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Brain
Cerebrospinal Fluid (CSF)
Feces
Fibroblasts
Kidney
Saliva
Urine

Tissue Locations

Brain
Fibroblasts
Kidney

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0191942	Catechol O-methyltransferase	Unknown	P21964	Homo sapiens
MMDBp0191962	Aldehyde dehydrogenase, dimeric NADP-preferring	Unknown	P30838	Homo sapiens
MMDBp0191964	Aldehyde dehydrogenase family 1 member A3	Unknown	P47895	Homo sapiens
MMDBp0192188	Aldehyde dehydrogenase family 3 member B2	Unknown	P48448	Homo sapiens
MMDBp0192189	Aldehyde dehydrogenase family 3 member B1	Unknown	P43353	Homo sapiens
MMDBp0197061	Sulfotransferase 1A3	Enzyme	P0DMM9	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Data Source	Reference
MMDBr0000049	3,4-Dihydroxybenzeneacetic acid	S-Adenosylhomocysteine	catechol-O-methyltransferase	VMH	1847521
MMDBr0000072	Homovanillin	Homovanillic acid	aldehyde dehydrogenase 1 family, member A3	VMH	6422947 9732974
MMDBr0002699	Homovanillin	Homovanillic acid	aldehyde dehydrogenase 1 family, member A3	VMH	17379813 18621017
MMDBr0002700	Homovanillin	Homovanillic acid	aldehyde dehydrogenase 1 family, member A3	VMH	1898068

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference
Aromatic l-amino acid decarboxylase deficiency		Association	Human Cerebrospinal Fluid (CSF)	HMDB	9686366
Aromatic l-amino acid decarboxylase deficiency		Association	Human Urine	HMDB	9686366
Aromatic l-amino acid decarboxylase deficiency		Association	Human Cerebrospinal Fluid (CSF)	HMDB	16288991
Aromatic l-amino acid decarboxylase deficiency		Association	Human Urine	HMDB	16288991
Autism	Decreased	Association	Human Cerebrospinal Fluid (CSF)	HMDB	7687150
Celiac disease		Association	Human Cerebrospinal Fluid (CSF)	HMDB	6182605
Epilepsy		Association	Human Cerebrospinal Fluid (CSF)	HMDB	1705463
Epilepsy		Association	Human Cerebrospinal Fluid (CSF)	HMDB	803305
Epilepsy	Increased	Association	Human Cerebrospinal Fluid (CSF)	HMDB	436860
Friedreich's ataxia	Decreased	Association	Human Cerebrospinal Fluid (CSF)	HMDB	11383938
Growth hormone deficiency		Association	Human Cerebrospinal Fluid (CSF)	HMDB	8729530
Hereditary spastic paraplegia		Association	Human Cerebrospinal Fluid (CSF)	HMDB	11383938
Hypothyroidism	Decreased	Association	Human Cerebrospinal Fluid (CSF)	HMDB	9849813
Major depressive disorder	Slight Increase	Association	Human Cerebrospinal Fluid (CSF)	HMDB	9004051
Narcolepsy	Increased	Association	Human Cerebrospinal Fluid (CSF)	HMDB	8945737
Olivopontocerebral atrophy		Association	Human Cerebrospinal Fluid (CSF)	HMDB	11383938
Panic disorder		Association	Human Cerebrospinal Fluid (CSF)	HMDB	1712114
Parkinson's disease		Association	Human Cerebrospinal Fluid (CSF)	HMDB	1436520
Parkinson's disease		Association	Human Cerebrospinal Fluid (CSF)	HMDB	7887134
Parkinsonian syndrome		Association	Human Cerebrospinal Fluid (CSF)	HMDB	8527003
Phenylketonuria	Slight Decrease	Association	Human Urine	HMDB	4837567
Schizophrenia	Decreased	Association	Human Cerebrospinal Fluid (CSF)	HMDB	20814316
Schizophrenia	Slight Decrease	Association	Human Cerebrospinal Fluid (CSF)	HMDB	7595563
Schizophrenia		Association	Human Blood	HMDB	2480613
Schizophrenia	Decreased	Association	Human Cerebrospinal Fluid (CSF)	HMDB	115032
Schizophrenia	Increased	Association	Human Cerebrospinal Fluid (CSF)	HMDB	436860
Schizophrenia		Association	Human Cerebrospinal Fluid (CSF)	HMDB	2415198
Sepiapterin reductase deficiency	Decreased	Association	Human Cerebrospinal Fluid (CSF)	HMDB	18502672
Eosinophilic esophagitis	Slight Decrease	Association	Human Urine	HMDB	Slae, M., Huynh, H., Wishart, D.S. (2014). Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work)
Eosinophilic esophagitis		Association	Human Urine	HMDB	Slae, M., Huynh, H., Wishart, D.S. (2014). Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work)

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference
Food			FooDB	Phenol Explorer
Food			FooDB	12617582
Plant	Oil	Olea europaea	FooDB	Phenol Explorer
Plant		Olea europaea	FooDB	PhytoHub
Plant	Fruit	Olea europaea	FooDB	DUKE
Plant	Fruit	Persea americana	FooDB	24285751
Plant	Fruit	Olea europaea	FooDB	Phenol Explorer
Plant	Fruit	Olea europaea	FooDB	Phenol Explorer
Plant	Fruit	Olea europaea	FooDB	Phenol Explorer
Plant	Fruit	Olea europaea	FooDB	Phenol Explorer
Plant	Oil	Olea europaea	FooDB	Phenol Explorer

Source Type	Activity	Data Source	Reference
Cosmetics	Not Available	U.S. Environmental Protection Agency	CompTox
Domestics	Not Available	U.S. Environmental Protection Agency	CompTox
Domestics	Not Available	U.S. Environmental Protection Agency	CompTox

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB
Human Cerebrospinal fluid (csf)	Detected and Quantified	0.128				uM	Infant (0-1 year old)	Female	Aromatic L-amino acid decarboxylase deficiency	HMDB	9686366
Human Urine	Detected and Quantified	15.5				umol/mmol creatinine	Infant (0-1 year old)	Female	Aromatic L-amino acid decarboxylase deficiency	HMDB	9686366
Human Urine	Detected and Quantified	34.1				umol/mmol creatinine	Children (1-13 years old)	Female	Aromatic L-amino acid decarboxylase deficiency	HMDB	9686366
Human Cerebrospinal fluid (csf)	Detected and Quantified			0.0820	0.149	uM	Children (1-13 years old)	Female	Aromatic L-amino acid decarboxylase deficiency	HMDB	9686366
Human Cerebrospinal fluid (csf)	Detected and Quantified	0.083	0.000			uM	Infant (0-1 year old)	Male	Aromatic L-amino acid decarboxylase deficiency	HMDB	16288991
Human Urine	Detected and Quantified	2.9	0.0			umol/mmol creatinine	Infant (0-1 year old)	Male	Aromatic L-amino acid decarboxylase deficiency	HMDB	16288991
Human Cerebrospinal fluid (csf)	Detected and Quantified	0.50	0.32			uM	Children (1-13 years old)	Not Specified	Autism	HMDB	7687150
Human Urine	Detected and Quantified			0.4	0.5	umol/mmol creatinine	Adult (>18 years old)	Male	Brunner Syndrome	HMDB	8503438
Human Cerebrospinal fluid (csf)	Detected and Quantified	0.1282	0.0583			uM	Not Specified	Both	celiac disease	HMDB	6182605
Human Urine	Detected and Quantified	8.751				umol/mmol creatinine	Adolescent (13-18 years old)	Female	Dopamine-serotonin Vesicular Transport Defect	HMDB	23363473
Human Cerebrospinal fluid (csf)	Detected and Quantified	0.05	0.03			uM	Adult (>18 years old)	Not Specified	Epilepsy	HMDB	1705463
Human Cerebrospinal fluid (csf)	Detected and Quantified	0.05	0.04			uM	Adult (>18 years old)	Both	Epilepsy	HMDB	1705463
Human Cerebrospinal fluid (csf)	Detected and Quantified	0.19	0.09			uM	Adult (>18 years old)	Not Specified	Epilepsy	HMDB	1705463
Human Cerebrospinal fluid (csf)	Detected and Quantified	0.21	0.12			uM	Adult (>18 years old)	Not Specified	Epilepsy	HMDB	1705463
Human Cerebrospinal fluid (csf)	Detected and Quantified	0.49	0.08			uM	Children (1-13 years old)	Both	Epilepsy	HMDB	803305
Human Cerebrospinal fluid (csf)	Detected and Quantified	1.38	0.02			uM	Adult (>18 years old)	Not Specified	Epilepsy	HMDB	436860
Human Cerebrospinal fluid (csf)	Detected and Quantified	0.17	0.01			uM	Not Specified	Not Specified	Friedreich's ataxia	HMDB	11383938
Human Cerebrospinal fluid (csf)	Detected and Quantified	0.21	0.08			uM	Adult (>18 years old)	Not Specified	Growth hormone deficiency	HMDB	8729530
Human Cerebrospinal fluid (csf)	Detected and Quantified	0.15	0.03			uM	Adult (>18 years old)	Not Specified	Autosomal recessive spastic ataxia of Charlevoix-Saguena	HMDB	11383938
Human Cerebrospinal fluid (csf)	Detected and Quantified	0.00017		0.00013	0.00022	uM	Adult (>18 years old)	Both	Hypothyroidism	HMDB	9849813
Human Cerebrospinal fluid (csf)	Detected and Quantified	0.0002	0.00005			uM	Adult (>18 years old)	Both	Hypothyroidism	HMDB	9849813
Human Cerebrospinal fluid (csf)	Detected and Quantified	0.20	0.09			uM	Adult (>18 years old)	Both	Major depression	HMDB	9004051
Human Cerebrospinal fluid (csf)	Detected and Quantified	0.39	0.091			uM	Adult (>18 years old)	Not Specified	Narcolepsy	HMDB	8945737
Human Cerebrospinal fluid (csf)	Detected and Quantified	0.17	0.01			uM	Adult (>18 years old)	Not Specified	Olivopontocerebellar atrophy (OPCA)	HMDB	11383938
Human Cerebrospinal fluid (csf)	Detected and Quantified	0.17	0.084			uM	Adult (>18 years old)	Not Specified	Panic Disorder	HMDB	1712114
Human Cerebrospinal fluid (csf)	Detected and Quantified	0.16	0.095			uM	Elderly (>65 years old)	Not Specified	Parkinson's disease	HMDB	1436520
Human Cerebrospinal fluid (csf)	Detected and Quantified	0.187	0.065			uM	Adult (>18 years old)	Not Specified	Parkinson's Disease	HMDB	7887134
Human Cerebrospinal fluid (csf)	Detected and Quantified	0.1347	0.0121			uM	Adult (>18 years old)	Not Specified	Parkinson's syndrome	HMDB	8527003
Human Urine	Detected and Quantified	4.903	2.358			umol/mmol creatinine	Children (1-13 years old)	Both	Phenylketonuria	HMDB	4837567
Human Urine	Detected and Quantified	5.0891	1.738			umol/mmol creatinine	Children (1-13 years old)	Both	Phenylketonuria	HMDB	4837567
Human Urine	Detected and Quantified	7.447	3.848			umol/mmol creatinine	Children (1-13 years old)	Both	Phenylketonuria	HMDB	4837567
Human Cerebrospinal fluid (csf)	Detected and Quantified	0.155				uM	Newborn (0-30 days old)	Not Specified	PNPO deficiency	HMDB	18294893
Human Cerebrospinal fluid (csf)	Detected and Quantified	0.292				uM	Newborn (0-30 days old)	Not Specified	PNPO deficiency	HMDB	18294893
Human Cerebrospinal fluid (csf)	Detected and Quantified	0.49				uM	Newborn (0-30 days old)	Not Specified	PNPO deficiency	HMDB	18294893
Human Cerebrospinal fluid (csf)	Detected and Quantified	0.654				uM	Newborn (0-30 days old)	Not Specified	PNPO deficiency	HMDB	18294893
Human Cerebrospinal fluid (csf)	Detected and Quantified			0.151	0.490	uM	Newborn (0-30 days old)	Both	Pyridoxamine 5-prime-phosphate oxidase deficiency	HMDB	17068770
Human Cerebrospinal fluid (csf)	Detected and Quantified	0.39773		0.155	0.654	uM	Newborn (0-30 days old)	Not Specified	PNPO deficiency	HMDB	18294893
Human Cerebrospinal fluid (csf)	Detected and Quantified	0.00137		0.000604	0.00225	uM	Adult (>18 years old)	Both	Schizophrenia	HMDB	20814316
Human Cerebrospinal fluid (csf)	Detected and Quantified	0.038	0.016			uM	Adult (>18 years old)	Both	Schizophrenia	HMDB	7595563
Human Blood	Detected and Quantified	0.062	0.022			uM	Adult (>18 years old)	Male	Schizophrenia	HMDB	2480613
Human Blood	Detected and Quantified	0.071	0.022			uM	Adult (>18 years old)	Female	Schizophrenia	HMDB	2480613
Human Cerebrospinal fluid (csf)	Detected and Quantified	0.19	0.030			uM	Adult (>18 years old)	Female	Schizophrenia	HMDB	115032
Human Cerebrospinal fluid (csf)	Detected and Quantified	0.21	0.035			uM	Adult (>18 years old)	Female	Schizophrenia	HMDB	115032
Human Cerebrospinal fluid (csf)	Detected and Quantified	1.00	0.03			uM	Adult (>18 years old)	Not Specified	Epilepsy; Schizophrenia	HMDB	436860
Human Cerebrospinal fluid (csf)	Detected and Quantified	110	68.6			uM	Adult (>18 years old)	Male	Schizophrenia	HMDB	2415198
Human Cerebrospinal fluid (csf)	Detected and Quantified	167	74.5			uM	Adult (>18 years old)	Female	Schizophrenia	HMDB	2415198
Human Cerebrospinal fluid (csf)	Detected and Quantified	0.0585		0.055	0.062	uM	Children (1-13 years old)	Not Specified	sepiapterin reductase deficiency	HMDB	18502672
Human Cerebrospinal fluid (csf)	Detected and Quantified	0.09				uM	Adolescent (13-18 years old)		Urocanase deficiency	HMDB	19304569
Human Urine	Detected and Quantified	1.605				umol/mmol creatinine	Adult (>18 years old)	Both	Normal	HMDB	27273479
Human Feces	Detected and Quantified	2.196				nmol/g wet feces	Adult (>18 years old)	Both	Normal	HMDB	24010549
Human Urine	Detected and Quantified	10				umol/mmol creatinine	Infant (0-1 year old)	Both	Normal	HMDB	21670092
Human Urine	Detected and Quantified	10.9				umol/mmol creatinine	Infant (0-1 year old)	Both	Normal	HMDB	3400977
Human Urine	Detected and Quantified			0	8.316	umol/mmol creatinine	Adolescent (13-18 years old)	Not Specified	Normal	HMDB	23363473
Human Cerebrospinal fluid (csf)	Detected and Quantified	0.0004	0.00006			uM	Adult (>18 years old)	Male	Normal	HMDB	8884658
Human Blood	Detected and Quantified	0.027	0.004			uM	Adult (>18 years old)	Male	Normal	HMDB	19812218
Human Blood	Detected and Quantified	0.029	0.005			uM	Adult (>18 years old)	Male	Normal	HMDB	19812218
Human Blood	Detected and Quantified	0.029	0.045			uM	Adult (>18 years old)	Male	Normal	HMDB	19812218
Human Blood	Detected and Quantified	0.03	0.006			uM	Adult (>18 years old)	Male	Normal	HMDB	19812218
Human Cerebrospinal fluid (csf)	Detected and Quantified	0.039	0.021			uM	Adult (>18 years old)	Not Specified	Normal	HMDB	6085084
Human Urine	Detected and Quantified			0.04	1.99	umol/mmol creatinine	Newborn (0-30 days old)	Both	Normal	HMDB	32340350
Human Blood	Detected and Quantified	0.047	0.01			uM	Adult (>18 years old)	Male	Normal	HMDB	19812218
Human Blood	Detected and Quantified	0.048	0.009			uM	Adult (>18 years old)	Male	Normal	HMDB	19812218
Human Blood	Detected and Quantified	0.078	0.029			uM	Adult (>18 years old)	Male	Normal	HMDB	19812218
Human Blood	Detected and Quantified	0.082	0.050			uM	Adult (>18 years old)	Both	Normal	HMDB	2480613
Human Cerebrospinal fluid (csf)	Detected and Quantified			0.105	0.262	uM	Adult (>18 years old)	Not Specified	Normal	HMDB	6182605
Human Cerebrospinal fluid (csf)	Detected and Quantified			0.124	0.362	uM	Adolescent (13-18 years old)	Not Specified	Normal	HMDB	19304569
Human Urine	Detected and Quantified	0.133	0.015			umol/mmol creatinine	Adult (>18 years old)	Male	Normal	HMDB	19812218
Human Cerebrospinal fluid (csf)	Detected and Quantified	0.14	0.046			uM	Adult (>18 years old)	Not Specified	Normal	HMDB	1712114
Human Cerebrospinal fluid (csf)	Detected and Quantified	0.1521	0.0177			uM	Adult (>18 years old)	Not Specified	Normal	HMDB	8527003
Human Blood	Detected and Quantified	0.166	0.147			uM	Adult (>18 years old)	Male	Normal	HMDB	19812218
Human Cerebrospinal fluid (csf)	Detected and Quantified	0.174	0.075			uM	Adult (>18 years old)	Male	Normal	HMDB	6198473
Human Cerebrospinal fluid (csf)	Detected and Quantified	0.19	0.093			uM	Adult (>18 years old)	Not Specified	Normal	HMDB	7872875
Human Cerebrospinal fluid (csf)	Detected and Quantified	0.20		0.047	0.35	uM	Adult (>18 years old)	Both	Normal	HMDB	16259647
Human Cerebrospinal fluid (csf)	Detected and Quantified	0.202	0.094			uM	Adult (>18 years old)	Female	Normal	HMDB	6198473
Human Cerebrospinal fluid (csf)	Detected and Quantified	0.28		0.15	0.41	uM	Adolescent (13-18 years old)	Both	Normal	HMDB	15652629
Human Cerebrospinal fluid (csf)	Detected and Quantified			0.320	0.780	uM	Children (1-13 years old)	Female	Normal	HMDB	9686366
Human Cerebrospinal fluid (csf)	Detected and Quantified			0.324	1.098	uM	Children (1-13 years old)	Not Specified	Normal	HMDB	18294893
Human Cerebrospinal fluid (csf)	Detected and Quantified			0.324	1.0980	uM	Newborn (0-30 days old)	Not Specified	Normal	HMDB	17068770
Human Cerebrospinal fluid (csf)	Detected and Quantified			0.33	0.668	uM	Children (1-13 years old)	Male	Normal	HMDB	18502672
Human Cerebrospinal fluid (csf)	Detected and Quantified			0.346	0.716	uM	Children (1-13 years old)	Male	Normal	HMDB	18502672
Human Cerebrospinal fluid (csf)	Detected and Quantified	0.37	0.08			uM	Adolescent (13-18 years old)	Not Specified	Normal	HMDB	9732974
Human Cerebrospinal fluid (csf)	Detected and Quantified			0.384	0.765	uM	Children (1-13 years old)	Not Specified	normal	HMDB	20430833
Human Cerebrospinal fluid (csf)	Detected and Quantified	0.40	0.075			uM	Adult (>18 years old)	Not Specified	Normal	HMDB	7687150
Human Cerebrospinal fluid (csf)	Detected and Quantified	0.401	0.188			uM	Not Specified	Not Specified	Normal	HMDB	7887134
Human Urine	Detected and Quantified	0.43		0.04	2.00	umol/mmol creatinine	Newborn (0-30 days old)	Male	Normal	HMDB	32340350
Human Urine	Detected and Quantified	0.50		0.06	1.78	umol/mmol creatinine	Newborn (0-30 days old)	Female	Normal	HMDB	32340350
Human Cerebrospinal fluid (csf)	Detected and Quantified	0.54	0.211			uM	Adolescent (13-18 years old)	Not Specified	Normal	HMDB	9732974
Human Cerebrospinal fluid (csf)	Detected and Quantified	0.574		0.302	0.845	uM	Infant (0-1 year old)	Not Specified	Normal	HMDB	16288991
Human Cerebrospinal fluid (csf)	Detected and Quantified			0.658	1.434	uM	Children (1-13 years old)	Not Specified	Normal	HMDB	18294893
Human Cerebrospinal fluid (csf)	Detected and Quantified	0.66	0.33			uM	Infant (0-1 year old)	Not Specified	Normal	HMDB	9732974
Human Cerebrospinal fluid (csf)	Detected and Quantified	0.66	0.48			uM	Children (1-13 years old)	Not Specified	Normal	HMDB	9732974
Human Cerebrospinal fluid (csf)	Detected and Quantified	0.71	0.34			uM	Children (1-13 years old)	Not Specified	Normal	HMDB	9732974
Human Cerebrospinal fluid (csf)	Detected and Quantified	0.76	0.38			uM	Children (1-13 years old)	Not Specified	Normal	HMDB	9732974
Human Cerebrospinal fluid (csf)	Detected and Quantified	0.78	0.42			uM	Children (1-13 years old)	Not Specified	Normal	HMDB	9732974
Human Cerebrospinal fluid (csf)	Detected and Quantified	0.89	0.47			uM	Infant (0-1 year old)	Not Specified	Normal	HMDB	9732974
Human Cerebrospinal fluid (csf)	Detected and Quantified	0.94	0.11			uM	Children (1-13 years old)	Not Specified	Normal	HMDB	803305
Human Urine	Detected and Quantified			1.0	5.0	umol/mmol creatinine	Adult (>18 years old)	Male	Normal	HMDB	8503438
Human Cerebrospinal fluid (csf)	Detected and Quantified	1.14	0.54			uM	Newborn (0-30 days old)	Not Specified	Normal	HMDB	9732974
Human Urine	Detected and Quantified	1.520	0.725			umol/mmol creatinine	Adult (>18 years old)	Both	Normal	HMDB	26814424
Human Urine	Detected and Quantified			1.7	2.7	umol/mmol creatinine	Adult (>18 years old)	Male	Normal	HMDB	27012787
Human Urine	Detected and Quantified			1.900	19.300	umol/mmol creatinine	Children (1-13 years old)	Female	Normal	HMDB	9686366
Human Urine	Detected and Quantified	10.5		2.0	19.0	umol/mmol creatinine	Infant (0-1 year old)	Not Specified	Normal	HMDB	16288991
Human Urine	Detected and Quantified	10.551	6.827			umol/mmol creatinine	Infant (0-1 year old)	Both	Normal	HMDB	4837567
Human Urine	Detected and Quantified	12.16	3.78			umol/mmol creatinine	Infant (0-1 year old)	Both	Normal	HMDB	24769278
Human Urine	Detected and Quantified	13.56	4.08			umol/mmol creatinine	Infant (1 - 6 months old)	Both	Normal	HMDB	24769278
Human Urine	Detected and Quantified	13.654	7.447			umol/mmol creatinine	Infant (0-1 year old)	Both	Normal	HMDB	4837567
Human Urine	Detected and Quantified	16.43	27.12			umol/mmol creatinine	Newborn (0-30 days old)	Both	Normal	HMDB	24556394
Human Urine	Detected and Quantified	17.1		7.1	28.6	umol/mmol creatinine	Newborn (0-30 days old)	Both	Normal	HMDB	8087979
Human Urine	Detected and Quantified	17.7	6.99			umol/mmol creatinine	Infant (0-1 year old)	Both	Normal	HMDB	24296288
Human Cerebrospinal fluid (csf)	Detected and Quantified	174	75.2			uM	Adult (>18 years old)	Male	Normal	HMDB	2415198
Human Urine	Detected and Quantified			2.0	2.5	umol/mmol creatinine	Adult (>18 years old)	Female	Normal	HMDB	27012787
Human Urine	Detected and Quantified	2.2		0.4	4.0	umol/mmol creatinine	Adult (>18 years old)	Both	Normal	HMDB	7524950
Human Urine	Detected and Quantified	2.26	1.58			umol/mmol creatinine	Adult (>18 years old)	Both		HMDB	9439441
Human Urine	Detected and Quantified	2.3		0.9	5.5	umol/mmol creatinine	Adult (>18 years old)	Both	Normal	HMDB	2702744
Human Urine	Detected and Quantified	20.6		15.6	31.0	umol/mmol creatinine	Infant (0-1 year old)	Both	Normal	HMDB	8087979
Human Cerebrospinal fluid (csf)	Detected and Quantified	202	94			uM	Adult (>18 years old)	Female	Normal	HMDB	2415198
Human Feces	Detected and Quantified	25.251	32.442			nmol/g wet feces	Adult (>18 years old)	Both	Normal	HMDB	24010549
Human Feces	Detected and Quantified	34.528	55.442			nmol/g wet feces	Adult (>18 years old)	Both	Normal	HMDB	24010549
Human Urine	Detected and Quantified	4.3		0.9	8.9	umol/mmol creatinine	Adult (>18 years old)	Both	Normal	HMDB	24023812
Human Urine	Detected and Quantified	4.93	3.37			umol/mmol creatinine	Newborn (0-30 days old)	Both	Normal	HMDB	2026685
Human Urine	Detected and Quantified	5.6		2.1	47.3	umol/mmol creatinine	Adult (>18 years old)	Both	Normal	HMDB	8087979
Human Urine	Detected and Quantified	6.1	2.69			umol/mmol creatinine	Infant (0-1 year old)	Both	Normal	HMDB	24296288
Human Urine	Detected and Quantified	6.2		1.8	12.7	umol/mmol creatinine	Adult (>18 years old)	Both	Normal	HMDB	24023812
Human Urine	Detected and Quantified	7.5		3.6	14.6	umol/mmol creatinine	Children (1-13 years old)	Both	Normal	HMDB	8087979
Human Urine	Detected and Quantified			8.09	17.75	umol/mmol creatinine	Infant (0-1 year old)	Both	Normal	HMDB	24769278
Human Urine	Detected and Quantified	9.56	2.99			umol/mmol creatinine	Infant (6 months - <1 year old)	Both	Normal	HMDB	24769278
Human Urine	Detected and Quantified	9.930	3.351			umol/mmol creatinine	Infant (0-1 year old)	Both	Normal	HMDB	4837567
Human Urine	Detected and Quantified	7.838	4.994			umol/mmol creatinine	Children (1 - 13 years old)	Not Specified	Eosinophilic esophagitis	HMDB	Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work)
Human Urine	Detected and Quantified	9.427	7.439			umol/mmol creatinine	Children (1 - 13 years old)	Not Specified	Eosinophilic esophagitis	HMDB	Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work)
Human Urine	Detected and Quantified	7.92	5.082			umol/mmol creatinine	Children (1 - 13 years old)	Not Specified	Normal	HMDB	Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work)
Human Urine	Detected and Quantified	9.742	3.993			umol/mmol creatinine	Children (1 - 13 years old)	Not Specified	Normal	HMDB	Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work)
Human Urine	Detected and Quantified	<16.64				umol/mmol creatinine	Children (1 - 18 years old)	Both	Normal	HMDB	BC Children's Hospital Biochemical Genetics Lab
Human Cerebrospinal fluid (csf)	Detected and Quantified	0.12	0.07			uM	Adult (>18 years old)	Both	Normal	HMDB	Geigy Scientific Tables, 8th Rev edition, pp. 130. Edited by C. Lentner, West Cadwell, N.J.: Medical education Div., Ciba-Geigy Corp. Basel, Switzerland c1981-1992.
Human Urine	Detected and Quantified	<=3.618				umol/mmol creatinine	Adult (>18 years old)	Both	Normal	HMDB	Merck Manual of Diagnosis and Therapy.
Human Saliva	Detected and Quantified	1.43	1.13			uM	Adult (>18 years old)	Not Specified	Normal	HMDB	Sugimoto et al. (2013) Physiological and environmental parameters associated with mass spectrometry-based salivary metabolomic profiles.
Human Saliva	Detected and Quantified	1.94	1.15			uM	Adult (>18 years old)	Not Specified	Normal	HMDB	Sugimoto et al. (2013) Physiological and environmental parameters associated with mass spectrometry-based salivary metabolomic profiles.
Human Brain	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Fibroblasts	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Kidney	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Feces	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	19573517
Human Urine	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	32966057
Human Blood	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	32966057

External Links

HMDB ID

HMDB0000118

DrugBank ID

Not Available

Phenol Explorer Compound ID

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Wikipedia Link

METLIN ID

PubChem Compound

PDB ID

Not Available

ChEBI ID

545959

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

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Koistinen VM (2019). Publications of the University of Eastern Finland. Dissertations in Health Sciences., no 510. University of Eastern Finland.

Showing metabocard for Homovanillic acid (MMDBc0033653)

MOL for #<Metabolite:0x00007fdb4c38adb8>

3D MOL for #<Metabolite:0x00007fdb4c38adb8>

3D SDF for #<Metabolite:0x00007fdb4c38adb8>

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PDB for #<Metabolite:0x00007fdb4c38adb8>

3D PDB for #<Metabolite:0x00007fdb4c38adb8>

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Structure for #<Metabolite:0x00007fdb4c38adb8>

3D Structure for #<Metabolite:0x00007fdb4c38adb8>