MiMeDB: Showing metabocard for Citric acid (MMDBc0000024)

Not Available

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-10-27 23:27:35 UTC

Update Date

2024-09-27 18:35:51 UTC

Metabolite ID

MMDBc0000024

Metabolite Identification

Common Name

Citric acid

Description

Citric acid (citrate) is a weak acid that is formed in the tricarboxylic acid cycle or that may be introduced with diet. The evaluation of plasma citric acid is scarcely used in the diagnosis of human diseases. On the contrary urinary citrate excretion is a common tool in the differential diagnosis of kidney stones, renal tubular acidosis and it plays also a role in bone diseases. The importance of hypocitraturia should be considered with regard to bone mass, urine crystallization and urolithiasis. (PMID 12957820 ) The secretory epithelial cells of the prostate gland of humans and other animals posses a unique citrate-related metabolic pathway regulated by testosterone and prolactin. This specialized hormone-regulated metabolic activity is responsible for the major prostate function of the production and secretion of extraordinarily high levels of citrate. The key regulatory enzymes directly associated with citrate production in the prostate cells are mitochondrial aspartate aminotransferase, pyruvate dehydrogenase, and mitochondrial aconitase. testosterone and prolactin are involved in the regulation of the corresponding genes associated with these enzymes. The regulatory regions of these genes contain the necessary response elements that confer the ability of both hormones to control gene transcription. Protein kinase C (PKC) is the signaling pathway for the prolactin regulation of the metabolic genes in prostate cells. testosterone and prolactin regulation of these metabolic genes (which are constitutively expressed in all mammalian cells is specific for these citrate-producing cells (PMID 12198595 ). Citric acid is found in citrus fruits, most concentrated in lemons and limes, where it can comprise as much as 8% of the dry weight of the fruit. Citric acid is a natural preservative and is also used to add an acidic (sour) taste to foods and soft drinks. The salts of citric acid (citrates) can be used as anticoagulants due to their calcium chelating ability. Intolerance to citric acid in the diet is known to exist. Little information is available as the condition appears to be rare, but like other types of food intolerance it is often described as a "pseudo-allergic" reaction. Moreover, citric acid is found to be associated with maple syrup urine disease, primary hypomagnesemia, propionic acidemia, and tyrosinemia I, which are inborn errors of metabolism.

Structure

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

HEADER    PROTEIN                                 03-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-20         0                                  
HETATM    1  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.000  -1.540   0.000  0.00  0.00           O+0
CONECT    1    2    3   12                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4   11    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    8                                                            
CONECT    8    7   10    9                                                  
CONECT    9    8                                                            
CONECT   10    8   12                                                       
CONECT   11    4   12                                                       
CONECT   12   10   11    1   13                                             
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

Synonyms

Value	Source
2-Hydroxy-1,2,3-propanetricarboxylic acid	ChEBI
2-Hydroxytricarballylic acid	ChEBI
3-Carboxy-3-hydroxypentane-1,5-dioic acid	ChEBI
Citronensaeure	ChEBI
e330	ChEBI
H3Cit	ChEBI
Anhydrous citric acid	Kegg
Citric acid anhydrous	Kegg
2-Hydroxy-1,2,3-propanetricarboxylate	Generator
2-Hydroxytricarballylate	Generator
3-Carboxy-3-hydroxypentane-1,5-dioate	Generator
Anhydrous citrate	Generator
Citrate anhydrous	Generator
Citrate	Generator
Aciletten	HMDB
beta-Hydroxytricarballylate	HMDB
beta-Hydroxytricarballylic acid	HMDB
Chemfill	HMDB
Citraclean	HMDB
Citretten	HMDB
Citro	HMDB
e 330	HMDB
Hydrocerol a	HMDB
Kyselina citronova	HMDB
Suby g	HMDB
Uro-trainer	HMDB
Acid monohydrate, citric	HMDB
Monohydrate, citric acid	HMDB
Citric acid, anhydrous	HMDB
Citric acid monohydrate	HMDB
Uralyt u	HMDB

Molecular Formula

C₆H₈O₇

Average Mass

192.1235

Monoisotopic Mass

192.02700261

IUPAC Name

2-hydroxypropane-1,2,3-tricarboxylic acid

Traditional Name

citric acid

CAS Registry Number

77-92-9

SMILES

OC(=O)CC(O)(CC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

InChI Key

KRKNYBCHXYNGOX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Tricarboxylic acid or derivatives
Hydroxy acid
Alpha-hydroxy acid
Tertiary alcohol
Carboxylic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

tricarboxylic acid (CHEBI:30769 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	106 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-1.3	ChemAxon
logS	-0.26	ALOGPS
pKa (Strongest Acidic)	3.05	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	132.13 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	35.62 m³·mol⁻¹	ChemAxon
Polarizability	15.54 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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) (4 TMS)	splash10-0002-0941000000-c310fda0e6a19bf6ae40	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (4 TMS)	splash10-0002-0941000000-f1dfda3e9abc7cfb6b2a	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (4 TMS)	splash10-006t-0952000000-ba3a1a80815f65afd05c	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)	splash10-0002-0951000000-48857e9baebe16d9fc8d	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (4 TMS)	splash10-00di-9531000000-b6fd7d038634694f0873	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (4 TMS)	splash10-00di-0593000000-b193bbba8c0cefdfe42a	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0002-0941000000-c310fda0e6a19bf6ae40	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0002-0941000000-f1dfda3e9abc7cfb6b2a	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-006t-0952000000-ba3a1a80815f65afd05c	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0002-0951000000-48857e9baebe16d9fc8d	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-00di-9531000000-b6fd7d038634694f0873	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-00di-0593000000-b193bbba8c0cefdfe42a	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0002-0941000000-573230e47a4efb1e36a5	2017-09-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-002k-6900000000-d1a61a52f6efdec3101a	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive	splash10-02ib-6019300000-6d5ebea10441c6d4149a	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 (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Negative (Annotated)	splash10-03di-2900000000-956001b034bbc0b7da96	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Negative (Annotated)	splash10-000l-9100000000-55e34e2c1616942fd4f2	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Negative (Annotated)	splash10-000f-9000000000-7b8be3e90a4daf85f04a	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative	splash10-0006-0911200000-af80d22f720facc4813a	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative	splash10-014i-9000000000-6f4fedbb19821898fb22	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative	splash10-03di-0900000000-8eff68ab89f7ce2262be	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative	splash10-0fsi-0019300000-b370c4c3dd656c8eb729	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative	splash10-0006-0912100000-05e8ceb6dd97f7b9af98	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative	splash10-014i-9000000000-e4b67745443c48a63bd6	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative	splash10-03di-0900000000-92536abec982e0a653a0	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative	splash10-03di-0190000000-35772df08490f451d828	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative	splash10-0006-0900000000-35856cc258368d13e1ff	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative	splash10-03di-3900000000-7170fdcb9749e6d6c2fb	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative	splash10-01p9-9500000000-9a502981b0a9e1ea35ad	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative	splash10-000i-9100000000-ed0c86b90e1f4966d025	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negative	splash10-0a4r-9000000000-b8a975c2d639d8c91afb	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Negative	splash10-03di-2900000000-30970a4250098e148658	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0006-0900000000-a587dddf188152c5d7b0	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-03di-3900000000-7170fdcb9749e6d6c2fb	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-01p9-9500000000-9a502981b0a9e1ea35ad	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-000i-9100000000-42a125e9128ce21bd785	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0a4r-9000000000-b8a975c2d639d8c91afb	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-IT , negative	splash10-03di-0900000000-32af4c1bf55ea1563e53	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-014i-9000000000-6f4fedbb19821898fb22	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-03di-0900000000-8eff68ab89f7ce2262be	2017-09-14	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-002f-9400000000-fb757b614278bb898b54	2014-09-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)		2012-12-04	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, H₂O, experimental)		2012-12-04	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, experimental)		2014-09-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 22.53 MHz, DMSO-d6, experimental)		2014-09-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, experimental)		2016-10-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, experimental)		2016-10-22	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)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-16	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
Extracellular
Mitochondria

Biospecimen Locations

All Tissues
Blood
Breast Milk
Cerebrospinal Fluid (CSF)
Feces
Placenta
Prostate
Saliva
Sweat
Urine

Tissue Locations

All Tissues
Placenta
Prostate

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0191686	ATP-citrate synthase	Enzyme	P53396	Homo sapiens
MMDBp0191717	Citrate synthase, mitochondrial	Enzyme	O75390	Homo sapiens
MMDBp0191761	Aldose reductase	Unknown	P15121	Homo sapiens
MMDBp0191773	Macrophage migration inhibitory factor	Enzyme	P14174	Homo sapiens
MMDBp0192009	Heparan sulfate glucosamine 3-O-sulfotransferase 3A1	Enzyme	Q9Y663	Homo sapiens
MMDBp0192070	Glycine N-methyltransferase	Unknown	Q14749	Homo sapiens
MMDBp0192097	Inosine triphosphate pyrophosphatase	Unknown	Q9BY32	Homo sapiens
MMDBp0192104	Adenine phosphoribosyltransferase	Enzyme	P07741	Homo sapiens
MMDBp0192117	Ribonuclease pancreatic	Enzyme	P07998	Homo sapiens
MMDBp0192131	Beta-Ala-His dipeptidase	Unknown	Q96KN2	Homo sapiens
MMDBp0192205	Betaine--homocysteine S-methyltransferase 1	Unknown	Q93088	Homo sapiens
MMDBp0192296	cGMP-specific 3',5'-cyclic phosphodiesterase	Unknown	O76074	Homo sapiens
MMDBp0192363	Aconitate hydratase, mitochondrial	Enzyme	Q99798	Homo sapiens
MMDBp0192364	Cytoplasmic aconitate hydratase	Unknown	P21399	Homo sapiens
MMDBp0192478	Malate dehydrogenase, mitochondrial	Unknown	P40926	Homo sapiens
MMDBp0192749	Proto-oncogene tyrosine-protein kinase Src	Enzyme	P12931	Homo sapiens
MMDBp0193278	Angiogenin	Enzyme	P03950	Homo sapiens
MMDBp0193386	Solute carrier organic anion transporter family member 2B1	Transporter	O94956	Homo sapiens
MMDBp0193494	Eosinophil cationic protein precursor	Enzyme	P12724	Homo sapiens
MMDBp0193590	Uridine-cytidine kinase 2	Unknown	Q9BZX2	Homo sapiens
MMDBp0194025	Citrate lyase subunit beta-like protein, mitochondrial	Unknown	Q8N0X4	Homo sapiens
MMDBp0195052	L-amino-acid oxidase	Unknown	Q96RQ9	Homo sapiens
MMDBp0195620	Beta-citryl-glutamate synthase B	Unknown	Q9ULI2	Homo sapiens
MMDBp0196057	Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1	Enzyme	Q9GZU7	Homo sapiens
MMDBp0196157	Carboxypeptidase B	Enzyme	P15086	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank
Succinate Signalling
Immunometabolism Pathway (Bacterial Activation)
Immunometabolism Pathway (Viral Activation)
Viral Sepsis

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Data Source	Reference
MMDBr0000184	Citric acid	Oxalacetic acid	Not Available	VMH; KEGG	2295639
MMDBr0000200	Citric acid	Isocitric acid	aconitase 1, soluble	VMH; KEGG	10419470 17244191 17244192
MMDBr0000544	Oxalacetic acid	Citric acid	citrate synthase	VMH; KEGG	16006620 9933076
MMDBr0002509	Citric acid	cis-Aconitic acid	aconitase 1, soluble	VMH	15263083 16511074
MMDBr0002853	Citric acid	Acetic acid	Not Available	VMH; KEGG	30371894
MMDBr0007241	Citric acid	Isocitric acid	Not Available	VMH; KEGG	30371894
MMDBr0007512	Citric acid	Oxalacetic acid	Not Available	VMH	30371894
MMDBr0007739	Citric acid	Acetic acid	Not Available	VMH; KEGG	30371894
MMDBr0010996	Citric acid	Oxalacetic acid	Not Available	VMH	30371894
MMDBr0012667	Oxalacetic acid	Citric acid	Not Available	VMH	30371894

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference
2-ketoglutarate dehydrogenase complex deficiency		Association	Human Cerebrospinal Fluid (CSF)	HMDB	7075624
2-ketoglutarate dehydrogenase complex deficiency		Association	Human Blood	HMDB	7075624
Alzheimer's disease	Slight Decrease	Association	Human Saliva	HMDB	23857558
Argininosuccinic aciduria	Decreased	Association	Human Urine	HMDB	19551947
Canavan disease	Increased	Association	Human Cerebrospinal Fluid (CSF)	HMDB	7729054
Frontotemporal dementia	Increased	Association	Human Saliva	HMDB	23857558
Hyperoxalemia	Slight Increase	Association	Human Blood	HMDB	15353324
Lung cancer		Association	Human Urine	HMDB	18953024
Maple syrup urine disease	Increased	Association	Human Urine	HMDB	19551947
Paraquat poisoning	Decreased	Association	Human Urine	HMDB	9625050
Phenylketonuria		Association	Human Urine	HMDB	19551947
Primary hypomagnesemia		Association	Human Urine	HMDB	12720080
Propionic acidemia	Increased	Association	Human Urine	HMDB	19551947
Rhabdomyolysis	Decreased	Association	Human Urine	HMDB	12089184
Tyrosinemia i	Increased	Association	Human Urine	HMDB	19551947
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)
Diabetes mellitus type 1		Association	Human Urine	HMDB	Lorena Ivona ŞTEFAN, Alina NICOLESCU, Simona POPA, Maria MOŢA, Eugenia KOVACS and Calin DELEANU. 1H-NMR URINE METABOLIC PROFILING IN TYPE 1 DIABETES MELLITUS. Rev. Roum. Chim., 2010, 55(11-12), 1033-1037

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	403	Human ; Human sputum; Human subgingival plaque; Human feces; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human stool; Human feces; pleural fluid plaque; bal; Human supragingival plaque	Microbial culture; Metabolic reconstruction
Bacteria	Firmicutes	482	Human ; Human saliva; Human feces; Human pleural fluid plaque; Pig ; Human sputum; Human subgingival plaque; Human urine; Human mucosa; Human supragingival plaque; Cattle ; Human stool	Microbial culture; Indirect association between microbiota composition and metabolites measured in host biospecimen; Metabolic reconstruction
Bacteria	Deinococcus-thermus	5		Microbial culture
Bacteria	Bacteroidetes	139	Human feces; Human stool; Human urine; Human appendix biopsy; Human ; Human saliva; Human gastric fluid; Human supragingival plaque; Human subgingival plaque	Microbial culture; Indirect association between microbiota composition and metabolites measured in host biospecimen; Metabolic reconstruction
Bacteria	Actinobacteria	176	Human feces; Human sputum; Human bronchial brush; Human nasopharyngeal swab; Human pleural fluid plaque; Human dental plaque; Human ; Human mucosa; Human supragingival plaque; Human subgingival plaque; Human saliva; Cattle	Microbial culture; Metabolic reconstruction
Bacteria	Chloroflexi	2		Microbial culture
Bacteria	Verrucomicrobia	1	Human ; Human feces	Metabolic reconstruction
Bacteria	Synergistetes	6	Human feces	Metabolic reconstruction
Bacteria	Spirochaetes	1	Human feces	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria	Fusobacteria	32	Human feces; Human	Metabolic reconstruction
Archaea	Euryarchaeota	5		Metabolic reconstruction
Bacteria	Candidatus melainabacteria	1	Human feces	Metabolic reconstruction
Bacteria	Planctomycetes	1	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	3	Human feces	Metabolic reconstruction
Bacteria	Tenericutes	4	Human feces	Metabolic reconstruction
Bacteria	nah	2
Eukaryota/Fungi	Ascomycota	17	Human feces; Human saliva	Unknown
Archaea/Archaea	Euryarchaeota	3		Metabolic reconstruction
Bacteria	Aquificae	1

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference
Animal	Milk	Bos taurus	FooDB	DTU
Animal		Spirulina	FooDB	Manually Annotated
Animal		Lota lota	FooDB	Manually Annotated
Animal		Porphyra umbilicalis	FooDB	Manually Annotated
Animal	Milk	Bos taurus	FooDB	30994344
Animal	Milk	Bos taurus	FooDB	30994344
Animal	Milk	Bos taurus	FooDB	30994344
Animal	Milk	Bos taurus	FooDB	DTU
Animal	Milk	Bos taurus	FooDB	DTU
Animal	Milk	Bos taurus	FooDB	30994344
Animal	Milk	Bos taurus	FooDB	Manually Annotated
Animal		Chondrus crispus	FooDB	Manually Annotated
Animal	Milk	Bos taurus	FooDB	DTU
Animal	Milk	Bos taurus	FooDB	DTU
Animal		Laminaria	FooDB	Manually Annotated
Animal	Milk	Bos taurus	FooDB	23040012
Animal	Milk	Bos taurus	FooDB	23040012
Animal	Milk	Bos taurus	FooDB	Manually Annotated
Animal	Milk	Bos taurus	FooDB	23040012
Animal	Milk	Bos taurus	FooDB	23040012
Animal	Milk	Bos taurus	FooDB	23040012
Animal	Milk	Bos taurus	FooDB	2760296
Animal	Milk	Bos taurus	FooDB	11132867
Animal	Milk	Bos taurus	FooDB	11132867
Animal	Milk	Bos taurus	FooDB	20338431
Animal	Milk	Bos taurus	FooDB	22098372
Animal	Milk	Bos taurus	FooDB	22098372
Animal	Milk	Bos taurus	FooDB	29642378
Animal	Milk	Bos taurus	FooDB	29642378
Animal	Milk	Bos taurus	FooDB	29642378
Animal		Strombidae	FooDB	Manually Annotated
Animal		Haliotis	FooDB	Manually Annotated
Animal		Clupea harengus harengus	FooDB	Manually Annotated
Animal		Undaria pinnatifida	FooDB	Manually Annotated
Animal		Peprilus triacanthus	FooDB	Manually Annotated
Animal	Milk	Bos taurus	FooDB	17954740
Animal		Myoxocephalus	FooDB	Manually Annotated
Animal		Rhodophyta	FooDB	Manually Annotated
Animal		Eucheuma	FooDB	Manually Annotated
Animal	Milk	Bos taurus	FooDB	DTU
Animal		Saccharina japonica	FooDB	Manually Annotated
Animal	Milk	Bos taurus	FooDB	DTU
Food			FooDB	Manually Annotated
Food			FooDB	Hong Li and Fang Liu. Changes in Organic Acids During Beer Fermentation. Journal of the American Society of Brewing Chemists 73(3):275-279. DOI: 10.1094/ASBCJ-2015-0509-01
Food			FooDB	Nyk√§nen, L. & Suomalainen, H. (1983) Aroma of Beer, Wine and Distilled Alcoholic Beverages, Berlin, Akademie-Verlag
Food			FooDB	Sigmund Engan. Organoleptic threshold values of some organic acids in beer. Journal of the Institute of Brewing, 1974, 80(2), 162-163. https://doi.org/10.1002/j.2050-0416.1974.tb03598.x
Food			FooDB	Manually Annotated
Food			FooDB	22397579
Plant		Mespilus germanica	FooDB	Manually Annotated
Plant		Dioscorea	FooDB	Manually Annotated
Plant		Brassica rapa var. perviridis	FooDB	Manually Annotated
Plant		Citrus maxima	FooDB	Manually Annotated
Plant		Origanum vulgare	FooDB	Manually Annotated
Plant		Castanea	FooDB	Manually Annotated
Plant		Momordica charantia	FooDB	Manually Annotated
Plant		Salvia elegans	FooDB	Manually Annotated
Plant		Mentha	FooDB	Manually Annotated
Plant		Mentha aquatica	FooDB	Manually Annotated
Plant		Pleurotus ostreatus	FooDB	Manually Annotated
Plant		Phaseolus coccineus	FooDB	Manually Annotated
Plant		Anthriscus cerefolium	FooDB	Manually Annotated
Plant		Colocasia esculenta	FooDB	Manually Annotated
Plant		Pachyrhizus erosus	FooDB	Manually Annotated
Plant		Cydonia oblonga	FooDB	Manually Annotated
Plant		Feijoa sellowiana	FooDB	Manually Annotated
Plant		Cinnamomum	FooDB	Manually Annotated
Plant		Cichorium endivia	FooDB	Manually Annotated
Plant		Elaeis	FooDB	Manually Annotated
Plant		Empetrum nigrum	FooDB	Manually Annotated
Plant		Myristica fragrans	FooDB	Manually Annotated
Plant		Myrica rubra	FooDB	Manually Annotated
Plant		Sagittaria latifolia	FooDB	Manually Annotated
Plant		Fagus	FooDB	Manually Annotated
Plant		Tilia tomentosa	FooDB	Manually Annotated
Plant	Fruit	Prunus domestica	FooDB	DUKE
Plant		Salvia officinalis	FooDB	Manually Annotated
Plant		Solanum melongena	FooDB	Manually Annotated
Plant	Fruit	Hippophae rhamnoides	FooDB	DUKE
Plant	Fruit	Citrus aurantiifolia	FooDB	DUKE
Plant		Crocus sativus	FooDB	Manually Annotated
Plant		Vaccinium	FooDB	Manually Annotated
Plant		Vaccinium angustifolium x vaccinium corymbosum	FooDB	Manually Annotated
Plant	Fruit	Juglans regia	FooDB	DUKE
Plant		Syzygium cumini	FooDB	Manually Annotated
Plant	Seed	Glycine max	FooDB	DUKE
Plant		Typha angustifolia	FooDB	Manually Annotated
Plant		Castanea sativa	FooDB	Manually Annotated
Plant		Lablab purpureus	FooDB	Manually Annotated
Plant	Tuber	Solanum tuberosum	FooDB	DUKE
Plant	Fruit	Ananas comosus	FooDB	DUKE
Plant		Opuntia cochenillifera	FooDB	Manually Annotated
Plant	Fruit	Physalis philadelphica var. immaculata	FooDB	DUKE
Plant		Angelica keiskei	FooDB	Manually Annotated
Plant		Cucurbita	FooDB	Manually Annotated
Plant	Fruit juice	Punica granatum	FooDB	DUKE
Plant		Hyssopus officinalis	FooDB	Manually Annotated
Plant		Valerianella locusta	FooDB	Manually Annotated
Plant		Vanilla	FooDB	Manually Annotated
Plant		Sambucus	FooDB	Manually Annotated
Plant		Cucurbita pepo var. cylindrica	FooDB	Manually Annotated
Plant		Sisymbrium	FooDB	Manually Annotated
Plant		Rubus spectabilis	FooDB	Manually Annotated
Plant		Borago officinalis	FooDB	Manually Annotated
Plant	Fruit	Prunus armeniaca	FooDB	DUKE
Plant	Plant	Brassica oleracea var. italica	FooDB	DUKE
Plant		Vaccinium vitis-idaea	FooDB	Manually Annotated
Plant		Scorzonera hispanica	FooDB	Manually Annotated
Plant		Pinus	FooDB	Manually Annotated
Plant		Olea europaea	FooDB	Manually Annotated
Plant		Carya	FooDB	Manually Annotated
Plant	Flower	Hibiscus sabdariffa	FooDB	DUKE
Plant	Fruit	Sambucus nigra	FooDB	DUKE
Plant	Fruit	Ribes nigrum	FooDB	DUKE
Plant		Vigna unguiculata ssp. sesquipedalis	FooDB	Manually Annotated
Plant	Fruit	Prunus cerasus	FooDB	DUKE
Plant		Cantharellus cibarius	FooDB	Manually Annotated
Plant		Cuminum cyminum	FooDB	Manually Annotated
Plant		Ipomoea aquatica	FooDB	Manually Annotated
Plant		Manihot esculenta	FooDB	Manually Annotated
Plant		Opuntia macrorhiza	FooDB	Manually Annotated
Plant	Fruit	Citrus reticulata	FooDB	DUKE
Plant		Morus nigra	FooDB	Manually Annotated
Plant		Raphanus sativus	FooDB	Manually Annotated
Plant		Beta vulgaris ssp. cicla	FooDB	Manually Annotated
Plant		Illicium verum	FooDB	Manually Annotated
Plant			FooDB	Manually Annotated
Plant		Allium cepa	FooDB	Manually Annotated
Plant		Prunus dulcis	FooDB	Manually Annotated
Plant	Fruit	Hibiscus sabdariffa	FooDB	DUKE
Plant		Allium sativum	FooDB	Manually Annotated
Plant		Juglans ailanthifolia	FooDB	Manually Annotated
Plant		Vigna radiata	FooDB	Manually Annotated
Plant		Pinus edulis	FooDB	Manually Annotated
Plant		Brassica ruvo	FooDB	Manually Annotated
Plant	Seed	Pisum sativum	FooDB	DUKE
Plant		Sinapis alba	FooDB	Manually Annotated
Plant		Auricularia auricula-judae	FooDB	Manually Annotated
Plant		Polygonum alpinum	FooDB	Manually Annotated
Plant		Fragaria x ananassa	FooDB	Manually Annotated
Plant		Apium graveolens var. secalinum	FooDB	Manually Annotated
Plant		Melissa officinalis	FooDB	Manually Annotated
Plant		Chamaemelum nobile	FooDB	Manually Annotated
Plant		Manilkara zapota	FooDB	Manually Annotated
Plant		Arachis hypogaea	FooDB	Manually Annotated
Plant		Abelmoschus esculentus	FooDB	Manually Annotated
Plant		Auricularia polytricha	FooDB	Manually Annotated
Plant		Rubus arcticus	FooDB	Manually Annotated
Plant		Moringa oleifera	FooDB	Manually Annotated
Plant		Vigna angularis	FooDB	Manually Annotated
Plant		Malus	FooDB	Manually Annotated
Plant		Laurus nobilis	FooDB	Manually Annotated
Plant	Fruit	Vaccinium myrtillus	FooDB	DUKE
Plant		Solanum lycopersicum	FooDB	Manually Annotated
Plant		Corylus	FooDB	Manually Annotated
Plant		Juglans	FooDB	Manually Annotated
Plant		Cucurbita pepo var. clypeata	FooDB	Manually Annotated
Plant		Rumex articus	FooDB	Manually Annotated
Plant	Fruit	Solanum lycopersicum var. lycopersicum	FooDB	DUKE
Plant		Ribes aureum var. villosum	FooDB	Manually Annotated
Plant	Plant	Cichorium intybus	FooDB	DUKE
Plant		Mentha spicata	FooDB	Manually Annotated
Plant		Pediomelum esculentum	FooDB	Manually Annotated
Plant		Chrysanthemum coronarium	FooDB	Manually Annotated
Plant		Eleocharis dulcis	FooDB	Manually Annotated
Plant		Attalea speciosa	FooDB	Manually Annotated
Plant		Rorippa nasturtium-aquaticum	FooDB	Manually Annotated
Plant		Eruca vesicaria ssp. sativa	FooDB	Manually Annotated
Plant		Brassica juncea	FooDB	Manually Annotated
Plant		Pimenta dioica	FooDB	Manually Annotated
Plant		Metroxylon sagu	FooDB	Manually Annotated
Plant	Leaves	Lactuca sativa	FooDB	15986496
Plant		Vaccinium corymbosum	FooDB	Manually Annotated
Plant		Camellia oleifera	FooDB	Manually Annotated
Plant		Vitis rotundifolia	FooDB	Manually Annotated
Plant	Fruit	Vitis vinifera	FooDB	DUKE
Plant		Thymus vulgaris	FooDB	Manually Annotated
Plant		Morus	FooDB	Manually Annotated
Plant		Zingiber officinale	FooDB	Manually Annotated
Plant		Vitis labrusca	FooDB	Manually Annotated
Plant		Origanum majorana	FooDB	Manually Annotated
Plant		Medicago sativa	FooDB	Manually Annotated
Plant		Canarium ovatum	FooDB	Manually Annotated
Plant		Benincasa hispida	FooDB	Manually Annotated
Plant		Actinidia chinensis	FooDB	Manually Annotated
Plant		Myrica	FooDB	Manually Annotated
Plant		Cyathea	FooDB	Manually Annotated
Plant		Agaricus bisporus	FooDB	Manually Annotated
Plant		Cajanus cajan	FooDB	Manually Annotated
Plant		Vaccinium angustifolium	FooDB	Manually Annotated
Plant		Cynara scolymus	FooDB	Manually Annotated
Plant		Cucumis metuliferus	FooDB	Manually Annotated
Plant		Nephelium lappaceum	FooDB	Manually Annotated
Plant		Vigna unguiculata	FooDB	Manually Annotated
Plant		Artemisia vulgaris	FooDB	Manually Annotated
Plant	Leaves	Allium schoenoprasum	FooDB	DUKE
Plant		Juglans cinerea	FooDB	Manually Annotated
Plant		Vigna mungo	FooDB	Manually Annotated
Plant	Fruit	Ribes rubrum	FooDB	DUKE
Plant		Psidium cattleianum	FooDB	Manually Annotated
Plant		Armoracia rusticana	FooDB	Manually Annotated
Plant		Cucurbita pepo var. cylindrica	FooDB	Manually Annotated
Plant		Castanea mollissima	FooDB	Manually Annotated
Plant		Thelesperma	FooDB	Manually Annotated
Plant		Tetragonia tetragonioides	FooDB	Manually Annotated
Plant		Vaccinium elliottii	FooDB	Manually Annotated
Plant		Artocarpus altilis	FooDB	Manually Annotated
Plant		Brosimum alicastrum	FooDB	Manually Annotated
Plant		Phytolacca americana	FooDB	Manually Annotated
Plant		Arctium lappa	FooDB	Manually Annotated
Plant	Root	Daucus carota ssp. sativus	FooDB	DUKE
Plant	Seed	Cocos nucifera	FooDB	DUKE
Plant		Levisticum officinale	FooDB	Manually Annotated
Plant		Corylus avellana	FooDB	Manually Annotated
Plant		Chamerion angustifolium	FooDB	Manually Annotated
Plant		Citrus x paradisi	FooDB	Manually Annotated
Plant		Rosmarinus officinalis	FooDB	Manually Annotated
Plant		Lentinus edodes	FooDB	Manually Annotated
Plant		Ziziphus zizyphus	FooDB	Manually Annotated
Plant		Pangium edule	FooDB	Manually Annotated
Plant		Malpighia emarginata	FooDB	Manually Annotated
Plant	Fruit	Capsicum annuum var. annuum	FooDB	DUKE
Plant		Phoenix dactylifera	FooDB	Manually Annotated
Plant		Castanea crenata	FooDB	Manually Annotated
Plant		Physalis	FooDB	Manually Annotated
Plant		Lepidium sativum	FooDB	Manually Annotated
Plant	Plant	Portulaca oleracea	FooDB	DUKE
Plant		Matricaria recutita	FooDB	Manually Annotated
Plant		Hedysarum alpinum	FooDB	Manually Annotated
Plant		Quercus	FooDB	Manually Annotated
Plant		Litchi chinensis	FooDB	Manually Annotated
Plant		Grifola frondosa	FooDB	Manually Annotated
Plant	Root	Apium graveolens	FooDB	DUKE
Plant		Helianthus tuberosus	FooDB	Manually Annotated
Plant		Cynara cardunculus	FooDB	Manually Annotated
Plant		Apium graveolens var. dulce	FooDB	Manually Annotated
Plant	Fruit	Averrhoa carambola	FooDB	DUKE
Plant		Capsicum baccatum var. baccatum	FooDB	Manually Annotated
Plant		Dimocarpus longan	FooDB	Manually Annotated
Plant	Fruit	Mammea americana	FooDB	DUKE
Plant	Plant	Annona squamosa	FooDB	DUKE
Plant		Capsicum pubescens	FooDB	Manually Annotated
Plant			FooDB	Manually Annotated
Plant		Vigna aconitifolia	FooDB	Manually Annotated
Plant		Vitis aestivalis	FooDB	Manually Annotated
Plant		Trigonella foenum-graecum	FooDB	Manually Annotated
Plant		Xanthosoma sagittifolium	FooDB	Manually Annotated
Plant		Eugenia javanica	FooDB	Manually Annotated
Plant		Brassica oleracea var. sabauda	FooDB	Manually Annotated
Plant	Seed	Theobroma cacao	FooDB	DUKE
Plant		Pimpinella anisum	FooDB	Manually Annotated
Plant	Fruit	Malus pumila	FooDB	15373411
Plant		Vaccinium stamineum	FooDB	Manually Annotated
Plant		Salvia hispanica	FooDB	Manually Annotated
Plant		Crateva religiosa	FooDB	Manually Annotated
Plant	Bulb	Allium cepa	FooDB	DUKE
Plant		Brassica napus	FooDB	Manually Annotated
Plant		Mentha arvensis	FooDB	Manually Annotated
Plant	Leaves	Spinacia oleracea	FooDB	DUKE
Plant		Byrsonima crassifolia	FooDB	Manually Annotated
Plant		Brassica alboglabra	FooDB	Manually Annotated
Plant		Agave	FooDB	Manually Annotated
Plant		Grataegosorbus mitschurinii	FooDB	Manually Annotated
Plant		Solanum lycopersicum var. cerasiforme	FooDB	Manually Annotated
Plant		Artemisia dracunculus	FooDB	Manually Annotated
Plant		Asparagus officinalis	FooDB	Manually Annotated
Plant		Vitellaria paradoxa	FooDB	Manually Annotated
Plant		Basella alba	FooDB	Manually Annotated
Plant		Brassica oleracea var. viridis	FooDB	Manually Annotated
Plant		Allium	FooDB	Manually Annotated
Plant		Origanum x majoricum	FooDB	Manually Annotated
Plant		Eragrostis tef	FooDB	Manually Annotated
Plant	Leaves	Brassica oleracea var. gemmifera	FooDB	DUKE
Plant		Diospyros	FooDB	Manually Annotated
Plant		Amaranthus	FooDB	Manually Annotated
Plant		Pistacia vera	FooDB	Manually Annotated
Plant		Beta vulgaris	FooDB	Manually Annotated
Plant	Leaves	Lactuca sativa	FooDB	DUKE
Plant	Fruit	Garcinia mangostana	FooDB	DUKE
Plant			FooDB	Manually Annotated
Plant	Fruit	Vicia faba	FooDB	DUKE
Plant		Gossypium	FooDB	Manually Annotated
Plant	Leaves	Brassica oleracea l. var. capitata l. f. alba dc.	FooDB	DUKE
Plant			FooDB	Manually Annotated
Plant	Leaves	Brassica oleracea var. capitata	FooDB	DUKE
Plant		Vitis	FooDB	Manually Annotated
Plant		Citrus latifolia	FooDB	Manually Annotated
Plant		Ribes x nidigrolaria	FooDB	Manually Annotated
Plant		Rubus chamaemorus	FooDB	Manually Annotated
Plant		Eugenia uniflora	FooDB	Manually Annotated
Plant	Fruit	Psidium guajava	FooDB	DUKE
Plant		Cichorium intybus var. foliosum	FooDB	Manually Annotated
Plant	Fruit	Rosa	FooDB	DUKE
Plant	Leaves	Eriobotrya japonica	FooDB	DUKE
Plant		Citrullus lanatus var. fistulosus	FooDB	Manually Annotated
Plant		Allium tuberosum	FooDB	Manually Annotated
Plant		Carya illinoinensis	FooDB	Manually Annotated
Plant		Lathyrus sativus	FooDB	Manually Annotated
Plant		Diospyros virginiana	FooDB	Manually Annotated
Plant		Psophocarpus tetragonolobus	FooDB	Manually Annotated
Plant		Tragopogon porrifolius	FooDB	Manually Annotated
Plant		Gaylussacia baccata	FooDB	Manually Annotated
Plant		Rumex	FooDB	Manually Annotated
Plant		Rubus x loganobaccus	FooDB	Manually Annotated
Plant		Brassica rapa var. chinensis	FooDB	Manually Annotated
Plant		Sesbania bispinosa	FooDB	Manually Annotated
Plant		Annona reticulata	FooDB	Manually Annotated
Plant		Allium ampeloprasum	FooDB	Manually Annotated
Plant		Cinnamomum aromaticum	FooDB	Manually Annotated
Plant		Ipomoea batatas	FooDB	Manually Annotated
Plant		Chenopodium album	FooDB	Manually Annotated
Plant		Cucumis sativus	FooDB	Manually Annotated
Plant		Elettaria cardamomum	FooDB	Manually Annotated
Plant		Amelanchier alnifolia	FooDB	Manually Annotated
Plant		Curcuma longa	FooDB	Manually Annotated
Plant	Fruit	Tamarindus indica	FooDB	DUKE
Plant		Cucurbita maxima	FooDB	Manually Annotated
Plant		Petasites japonicus	FooDB	Manually Annotated
Plant		Brassica oleracea	FooDB	Manually Annotated
Plant		Vaccinium myrtilloides	FooDB	Manually Annotated
Plant		Sechium edule	FooDB	Manually Annotated
Plant		Pastinaca sativa	FooDB	Manually Annotated
Plant			FooDB	Manually Annotated
Plant		Taraxacum officinale	FooDB	Manually Annotated
Plant		Matteuccia struthiopteris	FooDB	Manually Annotated
Plant	Fruit	Malus pumila	FooDB	TN Prabha, PV Salimath, MV Patwardhan. Primary metabolites and organic acid metabolism in apple (Malus sylvestris) fruit callus culture. J. Sci. Food Agric. 1990, 51(3). DOI: 10.1002/jsfa.2740510310
Plant		Allium ascalonicum	FooDB	Manually Annotated
Plant		Brassica oleracea var. conica	FooDB	Manually Annotated
Plant		Lactuca sativa l. var. longifolia	FooDB	Manually Annotated
Plant		Cinnamomum verum	FooDB	Manually Annotated
Plant		Dioscorea pentaphylla	FooDB	Manually Annotated
Plant		Tilia	FooDB	Manually Annotated
Plant		Lippia graveolens	FooDB	Manually Annotated
Plant		Prunus tomentosa	FooDB	Manually Annotated
Plant	Plant	Capparis spinosa	FooDB	DUKE
Plant	Fruit	Pyrus communis	FooDB	DUKE
Plant		Corchorus olitorius	FooDB	Manually Annotated
Plant		Vaccinium deliciosum	FooDB	Manually Annotated
Plant		Chenopodium quinoa	FooDB	Manually Annotated
Plant		Persea americana	FooDB	Manually Annotated
Plant		Brassica oleracea var. botrytis	FooDB	Manually Annotated
Plant		Capsicum annuum	FooDB	Manually Annotated
Plant		Maranta arundinacea	FooDB	Manually Annotated
Plant	Fruit	Ficus carica	FooDB	DUKE
Plant	Root	Petroselinum crispum	FooDB	DUKE
Plant		Juglans nigra	FooDB	Manually Annotated
Plant		Nelumbo	FooDB	Manually Annotated
Plant		Macadamia tetraphylla	FooDB	Manually Annotated
Plant		Mentha x piperita	FooDB	Manually Annotated
Plant		Cucurbita moschata	FooDB	Manually Annotated
Plant	Fruit	Prunus persica	FooDB	DUKE
Plant	Root	Daucus carota	FooDB	DUKE
Plant		Macadamia	FooDB	Manually Annotated
Plant		Apium graveolens var. rapaceum	FooDB	Manually Annotated
Plant		Papaver	FooDB	Manually Annotated
Plant		Prunus virginiana	FooDB	Manually Annotated
Plant		Sorbus aucuparia	FooDB	Manually Annotated
Plant	Fruit	Ribes uva-crispa	FooDB	DUKE
Plant		Carissa macrocarpa	FooDB	Manually Annotated
Plant		Brassica oleracea var. costata	FooDB	Manually Annotated
Plant		Panax	FooDB	Manually Annotated
Plant		Ocimum basilicum	FooDB	Manually Annotated
Plant	Seed	Foeniculum vulgare	FooDB	DUKE
Plant	Leaves	Cucumis melo	FooDB	DUKE
Plant		Annona cherimola	FooDB	Manually Annotated
Plant		Brassica rapa var. pekinensis	FooDB	Manually Annotated
Plant	Pollen or spore	Ginkgo biloba	FooDB	DUKE
Plant		Satureja hortensis	FooDB	Manually Annotated
Plant		Brassica rapa	FooDB	Manually Annotated
Plant	Fruit	Carica papaya	FooDB	DUKE
Plant		Vigna umbellata	FooDB	Manually Annotated
Plant		Prunus	FooDB	Manually Annotated
Plant		Rubus occidentalis	FooDB	Manually Annotated
Plant		Allium fistulosum	FooDB	Manually Annotated
Plant		Capsicum	FooDB	Manually Annotated
Plant		Lupinus	FooDB	Manually Annotated
Plant		Sesamum orientale	FooDB	Manually Annotated
Plant		Lagenaria siceraria	FooDB	Manually Annotated
Plant		Tilia cordata	FooDB	Manually Annotated
Plant	Fruit	Capsicum annuum	FooDB	DUKE
Plant		Artocarpus heterophyllus	FooDB	Manually Annotated
Plant	Fruit	Musa x paradisiaca	FooDB	DUKE
Plant	Fruit	Rubus idaeus	FooDB	DUKE
Plant		Phaseolus lunatus	FooDB	Manually Annotated
Plant		Ribes glandulosum	FooDB	Manually Annotated
Plant		Musa acuminata	FooDB	Manually Annotated
Plant		Cymbopogon citratus	FooDB	Manually Annotated
Plant		Verbena officinalis	FooDB	Manually Annotated
Plant		Luffa aegyptiaca	FooDB	Manually Annotated
Plant		Lens culinaris	FooDB	Manually Annotated
Plant		Vaccinium alaskaense	FooDB	Manually Annotated
Plant		Durio zibethinus	FooDB	Manually Annotated
Plant		Vaccinium oxycoccos	FooDB	Manually Annotated
Plant		Vigna unguiculata ssp. unguiculata	FooDB	Manually Annotated
Plant		Aloysia triphylla	FooDB	Manually Annotated
Plant		Phyllostachys edulis	FooDB	Manually Annotated
Plant		Vaccinium parvifolium	FooDB	Manually Annotated
Plant		Capsicum chinense	FooDB	Manually Annotated
Plant		Linum usitatissimum	FooDB	Manually Annotated
Plant	Seed	Helianthus annuus	FooDB	DUKE
Plant	Fruit	Mangifera indica	FooDB	DUKE
Plant		Citrullus lanatus	FooDB	Manually Annotated
Plant		Carum carvi	FooDB	Manually Annotated
Plant	Seed	Coffea arabica	FooDB	DUKE
Plant		Nelumbo nucifera	FooDB	Manually Annotated
Plant		Bertholletia excelsa	FooDB	Manually Annotated
Plant		Vaccinium reticulatum	FooDB	Manually Annotated
Plant		Ceratonia siliqua	FooDB	Manually Annotated
Plant		Satureja montana	FooDB	Manually Annotated
Plant		Brassica rapa var. rapa	FooDB	Manually Annotated
Plant		Vaccinium arboreum	FooDB	Manually Annotated
Plant		Anethum graveolens	FooDB	Manually Annotated
Plant		Solanum quitoense	FooDB	Manually Annotated
Plant		Coriandrum sativum	FooDB	Manually Annotated
Plant		Origanum onites	FooDB	Manually Annotated
Plant		Oenothera biennis	FooDB	Manually Annotated
Plant		Carthamus tinctorius	FooDB	Manually Annotated
Plant	Seed	Lupinus albus	FooDB	DUKE
Plant		Perideridia oregana	FooDB	Manually Annotated
Plant		Prunus persica var. nucipersica	FooDB	Manually Annotated
Plant		Cicer arietinum	FooDB	Manually Annotated
Plant		Wasabia japonica	FooDB	Manually Annotated
Plant		Anacardium occidentale	FooDB	Manually Annotated
Plant		Brassica napus var. pabularia	FooDB	Manually Annotated
Plant		Vaccinium uliginosum	FooDB	Manually Annotated
Plant		Viburnum edule	FooDB	Manually Annotated
Plant	Plant	Annona muricata	FooDB	DUKE
Plant	Fruit	Prunus avium	FooDB	Valentina Usenik, Jerneja Fabcic, Franci Stampar. Sugars, organic acids, phenolic composition and antioxidant activity of sweet cherry (Prunus avium L.) Food Chemistry 107 (2008) 185-192
Plant		Virola surinamensis	FooDB	Manually Annotated
Plant		Diospyros kaki	FooDB	Manually Annotated
Plant			FooDB	Manually Annotated
Plant		Rumex acetosa	FooDB	Manually Annotated
Plant	Fruit	Citrus sinensis	FooDB	DUKE
Plant		Citrus japonica	FooDB	Manually Annotated
Plant		Raphanus sativus var. sativus	FooDB	Manually Annotated
Plant		Pyrus pyrifolia	FooDB	Manually Annotated
Plant		Prunus persica var. persica	FooDB	Manually Annotated
Plant	Fruit	Passiflora edulis	FooDB	DUKE
Plant		Vigna unguiculata ssp. cylindrica	FooDB	Manually Annotated
Plant		Theobroma grandiflorum	FooDB	Manually Annotated
Plant	Stem	Brassica oleracea var. gongylodes	FooDB	DUKE
Plant		Raphanus sativus var. niger	FooDB	Manually Annotated
Plant		Photinia melanocarpa	FooDB	Manually Annotated
Plant	Fruit	Vaccinium macrocarpon	FooDB	DUKE
Plant		Flammulina velutipes	FooDB	Manually Annotated
Plant		Syzygium aromaticum	FooDB	Manually Annotated
Plant		Pouteria sapota	FooDB	Manually Annotated
Plant	Fruit	Citrus limon	FooDB	DUKE
Plant	Plant	Malus pumila	FooDB	DUKE
Plant		Rubus ursinus x idaeus	FooDB	Manually Annotated
Plant		Cirsium	FooDB	Manually Annotated
Plant		Prunus avium	FooDB	Manually Annotated
Plant		Camellia sinensis	FooDB	Manually Annotated
Plant		Dysphania ambrosioides	FooDB	Manually Annotated
Plant		Opuntia	FooDB	Manually Annotated
Plant	Root	Beta vulgaris var. rubra	FooDB	DUKE
Plant		Salix pulchra	FooDB	Manually Annotated
Plant		Phaseolus vulgaris	FooDB	Manually Annotated
Plant		Vaccinium ovatum	FooDB	Manually Annotated
Plant		Syzygium jambos	FooDB	Manually Annotated
Plant		Nuphar lutea	FooDB	Manually Annotated
Plant		Thymus pulegioides	FooDB	Manually Annotated
Plant		Piper nigrum	FooDB	Manually Annotated

Source Type	Activity	Data Source	Reference
Not Available	Antioxidant	U.S. Environmental Protection Agency	CompTox
Not Available	Neurodevelopment effects	U.S. Environmental Protection Agency	CompTox
Not Available	Neurotoxicity	U.S. Environmental Protection Agency	CompTox
Drugs	Not Available	U.S. Environmental Protection Agency	CompTox
Drugs	Antimicrobial	U.S. Environmental Protection Agency	CompTox
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
Cosmetics	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			149.400	152.400	uM	Children (1-13 years old)	Both	2-Ketoglutarate dehydrogenase complex deficiency	HMDB	7075624
Human Blood	Detected and Quantified			71	107	uM	Children (1-13 years old)	Both	2-Ketoglutarate dehydrogenase complex deficiency	HMDB	7075624
Human Saliva	Detected and Quantified	66.67	68.53			uM	Adult (>18 years old)	Male	Alzheimer's disease	HMDB	23857558
Human Urine	Detected and Quantified			1.177	354.851	umol/mmol creatinine	Infant (0-1 year old)	Both	Amish lethal microcephaly	HMDB	12376931
Human Urine	Detected and Quantified	80.9	1.8			umol/mmol creatinine	Adult (>18 years old)	Both	Argininosuccinic aciduria (ASL)	HMDB	19551947
Human Cerebrospinal fluid (csf)	Detected and Quantified	2400				uM	Adult (>18 years old)	Both	Canavan Disease	HMDB	7729054
Human Urine	Detected and Quantified	998				umol/mmol creatinine	Newborn (0-30 days old)	Female	Deafness, Onychodystrophy, Osteodystrophy, Mental Retardation, and Seizures Syndrome	HMDB	17994565
Human Blood	Detected and Quantified	85.9	19.1			uM	Adult (>18 years old)	Female	Early preeclampsia	HMDB	22494326
Human Saliva	Detected and Quantified	67.38	26.37			uM	Adult (>18 years old)	Male	Frontotemporal lobe dementia	HMDB	23857558
Human Blood	Detected and Quantified	117.6	37.2			uM	Adult (>18 years old)	Both	Hyperoxalemia	HMDB	15353324
Human Blood	Detected and Quantified	141.3	54.7			uM	Adult (>18 years old)	Both	Hyperoxalemia	HMDB	15353324
Human Blood	Detected and Quantified	85.9	26.9			uM	Adult (>18 years old)	Female	Late-onset preeclampsia	HMDB	23159745
Human Saliva	Detected and Quantified	85.33	8.98			uM	Adult (>18 years old)	Both	Lewy body disease	HMDB	23857558
Human Urine	Detected and Quantified	268.0		53.0	1111.0	umol/mmol creatinine	Not Specified	Both	Lung cancer	HMDB	18953024
Human Urine	Detected and Quantified	576.1	15.2			umol/mmol creatinine	Adult (>18 years old)	Both	Maple syrup urine disease	HMDB	19551947
Human Urine	Detected and Quantified	11.2				umol/mmol creatinine	Adult (>18 years old)	Both	Paraquat poisoning	HMDB	9625050
Human Urine	Detected and Quantified	291.9	14.6			umol/mmol creatinine	Adult (>18 years old)	Both	Phenylketonuria	HMDB	19551947
Human Urine	Detected and Quantified	81.8	10.4			umol/mmol creatinine	Adult (>18 years old)	Both	Phenylketonuria	HMDB	19551947
Human Blood	Detected and Quantified	51.9	16.5			uM	Adult (>18 years old)	Female	Pregnancy	HMDB	23313728
Human Blood	Detected and Quantified	61.85	13.38			uM	Adult (>18 years old)	Female	Pregnancy	HMDB	24704061
Human Blood	Detected and Quantified	66.1	22.9			uM	Adult (>18 years old)	Female	Pregnancy	HMDB	23535240
Human Blood	Detected and Quantified	74.1	23.5			uM	Adult (>18 years old)	Female	Pregnancy	HMDB	23159745
Human Blood	Detected and Quantified	79.3	19.3			uM	Adult (>18 years old)	Female	Pregnancy	HMDB	22494326
Human Urine	Detected and Quantified	17.35				umol/mmol creatinine	Children (1-13 years old)	Female	Primary Hypomagnesemia	HMDB	12720080
Human Urine	Detected and Quantified	689.6	47.3			umol/mmol creatinine	Adult (>18 years old)	Both	Propionic acidemia	HMDB	19551947
Human Urine	Detected and Quantified	712.3	82.8			umol/mmol creatinine	Adult (>18 years old)	Both	Propionic acidemia	HMDB	19551947
Human Urine	Detected and Quantified	154				umol/mmol creatinine	Adult (>18 years old)	Female	Rhabdomyolysis	HMDB	12089184
Human Urine	Detected and Quantified	457.6	17.5			umol/mmol creatinine	Adult (>18 years old)	Both	Tyrosinemia I	HMDB	19551947
Human Urine	Detected and Quantified	300				umol/mmol creatinine	Adult (>18 years old)	Both	Normal	HMDB	9625050
Human Urine	Detected and Quantified	440				umol/mmol creatinine	Newborn (0-30 days old)	Both	Normal	HMDB	25155776
Human Urine	Detected and Quantified	440.6				umol/mmol creatinine	Adult (>18 years old)	Both	Normal	HMDB	21388201
Human Urine	Detected and Quantified			0	21.0	umol/mmol creatinine	Infant (0-1 year old)	Male	Normal	HMDB	31963255
Human Urine	Detected and Quantified			0	22.7	umol/mmol creatinine	Infant (0-1 year old)	Male	Normal	HMDB	31963255
Human Urine	Detected and Quantified			0	33.7	umol/mmol creatinine	Infant (0-1 year old)	Female	Normal	HMDB	31963255
Human Urine	Detected and Quantified			0	4.1	umol/mmol creatinine	Infant (0-1 year old)	Female	Normal	HMDB	31963255
Human Saliva	Detected and Quantified			1	4456	uM	Adult (>18 years old)	Male	normal	HMDB	19259987
Human Blood	Detected and Quantified	114.2	27			uM	Adult (>18 years old)	Both	Normal	HMDB	21359215
Human Blood	Detected and Quantified	122.3	27.85			uM	Adult (>18 years old)	Both	Normal	HMDB	26010610
Human Urine	Detected and Quantified			135	271	umol/mmol creatinine	Adult (>18 years old)	Female	Normal	HMDB	27012787
Human Urine	Detected and Quantified			137	210	umol/mmol creatinine	Adult (>18 years old)	Male	Normal	HMDB	27012787
Human Urine	Detected and Quantified			14.712	73.559	umol/mmol creatinine	Infant (0-1 year old)	Both	Normal	HMDB	12376931
Human Urine	Detected and Quantified	155		70	226	umol/mmol creatinine	Adult (>18 years old)	Both	Normal	HMDB	2702744
Human Urine	Detected and Quantified	172.8	87.4			umol/mmol creatinine	Adult (>18 years old)	Male	Normal	HMDB	17474139
Human Saliva	Detected and Quantified	18		1	338	uM	Adult (>18 years old)	Male	Normal	HMDB	19259987
Human Urine	Detected and Quantified	184.2		58.7	651.7	umol/mmol creatinine	Adolescent (13-18 years old)	Both	Normal	HMDB	8087979
Human Blood	Detected and Quantified	190.0		30.0	400.0	uM	Adult (>18 years old)	Both	Normal	HMDB	8412012
Human Saliva	Detected and Quantified	192		10	1857	uM	Adult (>18 years old)	Male	Normal	HMDB	19259987
Human Urine	Detected and Quantified	203		49	600	umol/mmol creatinine	Adult (>18 years old)	Both	Normal	HMDB	24023812
Human Urine	Detected and Quantified	208.6		33.2	445.1	umol/mmol creatinine	Children (1-13 years old)	Both	Normal	HMDB	8087979
Human Cerebrospinal fluid (csf)	Detected and Quantified	225	96			uM	Adult (>18 years old)	Both	Normal	HMDB	18502700
Human Urine	Detected and Quantified	226.32	98.12			umol/mmol creatinine	Infant (0-1 year old)	Both	Normal	HMDB	2026685
Human Breast milk	Detected and Quantified	2700	680			uM	Adult (>18 years old)	Female	Normal	HMDB	24027187
Human Urine	Detected and Quantified	271.8	90.0			umol/mmol creatinine	Adult (>18 years old)	Both	Normal	HMDB	15992788
Human Urine	Detected and Quantified	280.6	115.2			umol/mmol creatinine	Adult (>18 years old)	Female	Normal	HMDB	17474139
Human Blood	Detected and Quantified			30.00	400.0	uM	Adult (>18 years old)	Both	Normal	HMDB	8412012
Human Saliva	Detected and Quantified	320		15	4984	uM	Adult (>18 years old)	Female	Normal	HMDB	19259987
Human Cerebrospinal fluid (csf)	Detected and Quantified	350.0	240.0			uM	Adult (>18 years old)	Not Specified	Normal	HMDB	8412012
Human Saliva	Detected and Quantified	370		3	66177	uM	Adult (>18 years old)	Male	Normal	HMDB	19259987
Human Cerebrospinal fluid (csf)	Detected and Quantified	370.0		110.0	630.0	uM	Adult (>18 years old)	Both	Normal	HMDB	7729054
Human Urine	Detected and Quantified	371		102	611	umol/mmol creatinine	Adult (>18 years old)	Both	Normal	HMDB	6321058
Human Urine	Detected and Quantified	382.2	208.3			umol/mmol creatinine	Newborn (0-30 days old)	Male	Normal	HMDB	32340350
Human Urine	Detected and Quantified			39.6	893.5	umol/mmol creatinine	Newborn (0-30 days old)	Both	Normal	HMDB	32340350
Human Blood	Detected and Quantified			40	160	uM	Not Specified	Not Specified	Normal	HMDB	7075624
Human Cerebrospinal fluid (csf)	Detected and Quantified	400.0	170.0			uM	Adult (>18 years old)	Not Specified	Normal	HMDB	1931558
Human Urine	Detected and Quantified	422.9	246.8			umol/mmol creatinine	Newborn (0-30 days old)	Female	Normal	HMDB	32340350
Human Urine	Detected and Quantified			46	1400	umol/mmol creatinine	Newborn (0-30 days old)	Both	Normal	HMDB	31506554
Human Blood	Detected and Quantified	54.2	0.8			uM	Children (1-13 years old)	Both	Normal	HMDB	9573551
Human Urine	Detected and Quantified	708.9		25.2	3168.4	umol/mmol creatinine	Infant (0-1 year old)	Both	Normal	HMDB	8087979
Human Cerebrospinal fluid (csf)	Detected and Quantified			75	275	uM	Not Specified	Not Specified	Normal	HMDB	7075624
Human Saliva	Detected and Quantified	83.90	37.92			uM	Adult (>18 years old)	Female	Normal	HMDB	23857558
Human Urine	Detected and Quantified	972.5		89.5	1647.7	umol/mmol creatinine	Newborn (0-30 days old)	Both	Normal	HMDB	8087979
Human Urine	Detected and Quantified	478.296	354.079			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	304.51	105.96 ‚Äì 586.60			umol/mmol creatinine	Adult (>18 years old)	Both	Type 1 diabetes Mellitus	HMDB	Lorena Ivona ŞTEFAN, Alina NICOLESCU, Simona POPA, Maria MOŢA, Eugenia KOVACS and Calin DELEANU. 1H-NMR URINE METABOLIC PROFILING IN TYPE 1 DIABETES MELLITUS. Rev. Roum. Chim., 2010, 55(11-12), 1033-1037
Human Urine	Detected and Quantified	493.679	202.522			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	<757.09				umol/mmol creatinine	Children (1 - 18 years old)	Both	Normal	HMDB	BC Children's Hospital Biochemical Genetics Lab
Human Urine	Detected and Quantified			46.87	484.31	umol/mmol creatinine	Adult (>18 years old)	Both	Normal	HMDB	David F. Putnam Composition and Concentrative Properties of Human Urine. NASA Contractor Report. July 1971
Human Blood	Detected and Quantified	122.0	30.0			uM	Children (1-13 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 Cerebrospinal fluid (csf)	Detected and Quantified	176.0	50.0			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	181.0	97.0			umol/mmol creatinine	Adult (>18 years old)	Male	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	242.0	129.6			umol/mmol creatinine	Adult (>18 years old)	Female	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 Blood	Detected and Quantified	88.0	33.0			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	242.34	81.79 ‚Äì 403.84			umol/mmol creatinine	Adult (>18 years old)	Both	Normal	HMDB	Lorena Ivona ŞTEFAN, Alina NICOLESCU, Simona POPA, Maria MOŢA, Eugenia KOVACS and Calin DELEANU. 1H-NMR URINE METABOLIC PROFILING IN TYPE 1 DIABETES MELLITUS. Rev. Roum. Chim., 2010, 55(11-12), 1033-1037
Human Urine	Detected and Quantified	119.45				umol/mmol creatinine	Adult (>18 years old)	Male	Normal	HMDB	Shaykhutdinov RA, MacInnis GD, Dowlatabadi R, Weljie AM, Vogel HJ. Quantitative analysis of metabolite concentrations in human urine samples using 13C{1H} NMR spectroscopy. Metabolomics. 2009
Human Saliva	Detected and Quantified	10.9	8.35			uM	Adult (>18 years old)	Male	Normal	HMDB	Sugimoto et al. (2013) Physiological and environmental parameters associated with mass spectrometry-based salivary metabolomic profiles.
Human Saliva	Detected and Quantified	12.2	7.87			uM	Adult (>18 years old)	Female	Normal	HMDB	Sugimoto et al. (2013) Physiological and environmental parameters associated with mass spectrometry-based salivary metabolomic profiles.
Human Saliva	Detected and Quantified	16.9	9.95			uM	Adult (>18 years old)	Female	Normal	HMDB	Sugimoto et al. (2013) Physiological and environmental parameters associated with mass spectrometry-based salivary metabolomic profiles.
Human Saliva	Detected and Quantified	18.1	10.3			uM	Adult (>18 years old)	Female	Normal	HMDB	Sugimoto et al. (2013) Physiological and environmental parameters associated with mass spectrometry-based salivary metabolomic profiles.
Human Saliva	Detected and Quantified	28.50	9.89			uM	Adult (>18 years old)	Both	Normal	HMDB	https://doi.org/10.1007/s11306-015-0840-5
Human All tissues	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Placenta	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Prostate	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Urine	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	24023812
Human Urine	Detected but not Quantified						Adult (>18 years old)	Male	Normal	HMDB	16939360
Human Urine	Detected but not Quantified						Adult (>18 years old)	Male	Normal	HMDB	16939360
Human Urine	Detected but not Quantified						Adult (>18 years old)	Male	Normal	HMDB	22932811
Human Urine	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	21389975
Human Saliva	Detected but not Quantified						Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified						Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified						Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified						Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified						Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified						Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified						Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified						Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified						Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified						Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified						Adult (>18 years old)	Not Specified	Normal	HMDB	12097436
Human Urine	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	22148915
Human Blood	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	22024767
Human Blood	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	22007635
Human Urine	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	22800120
Human Sweat	Detected but not Quantified						Adult	Both	Normal	HMDB	26755145
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	28842642
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	27543620
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	25037050
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	29808030
Human Blood	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	32966057

External Links

HMDB ID

HMDB0000094

DrugBank ID

DB04272

Phenol Explorer Compound ID

Not Available

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

30769

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

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Showing metabocard for Citric acid (MMDBc0000024)

MOL for #<Metabolite:0x00007fdb34ee7db8>

3D MOL for #<Metabolite:0x00007fdb34ee7db8>

3D SDF for #<Metabolite:0x00007fdb34ee7db8>

3D-SDF for #<Metabolite:0x00007fdb34ee7db8>

PDB for #<Metabolite:0x00007fdb34ee7db8>

3D PDB for #<Metabolite:0x00007fdb34ee7db8>

SMILES for #<Metabolite:0x00007fdb34ee7db8>

INCHI for #<Metabolite:0x00007fdb34ee7db8>

Structure for #<Metabolite:0x00007fdb34ee7db8>

3D Structure for #<Metabolite:0x00007fdb34ee7db8>