MiMeDB: Showing metabocard for L-Isoleucine (MMDBc0000056)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-10-27 23:28:47 UTC

Update Date

2024-09-28 02:18:15 UTC

Metabolite ID

MMDBc0000056

Metabolite Identification

Common Name

L-Isoleucine

Description

Branched chain amino acids (BCAA) are essential amino acids whose carbon structure is marked by a branch point. These three amino acids are critical to human life and are particularly involved in stress, energy and muscle metabolism. BCAA supplementation as therapy, both oral and intravenous, in human health and disease holds great promise. "BCAA" denotes valine, isoleucine and leucine which are branched chain essential amino acids. Despite their structural similarities, the branched amino acids have different metabolic routes, with valine going solely to carbohydrates, leucine solely to fats and isoleucine to both. The different metabolism accounts for different requirements for these essential amino acids in humans: 12 mg/kg, 14 mg/kg and 16 mg/kg of valine, leucine and isoleucine respectively. Furthermore, these amino acids have different deficiency symptoms. Valine deficiency is marked by neurological defects in the brain, while isoleucine deficiency is marked by muscle tremors. BCAA are decreased in patients with liver disease, such as hepatitis, hepatic coma, cirrhosis, extrahepatic biliary atresia or portacaval shunt; aromatic amino acids (AAA)-tyrosine, tryptophan and phenylalanine, as well as methionine-are increased in these conditions. Valine, in particular, has been established as a useful supplemental therapy to the ailing liver. All the BCAA probably compete with AAA for absorption into the brain. Supplemental BCAA with vitamin B6 and zinc help normalize the BCAA:AAA ratio. The BCAA are not without side effects. Leucine alone, for example, exacerbates pellagra and can cause psychosis in pellagra patients by increasing excretion of niacin in the urine. Leucine may lower brain serotonin and dopamine. A dose of 3 g of isoleucine added to the niacin regime has cleared leucine-aggravated psychosis in schizophrenic patients. Isoleucine may have potential as an antipsychotic treatment. Leucine is more highly concentrated in foods than other amino acids. A cup of milk contains 800 mg of leucine and only 500 mg of isoleucine and valine. A cup of wheat germ has about 1.6 g of leucine and 1 g of isoleucine and valine. The ratio evens out in eggs and cheese. One egg and an ounce of most cheeses each contain about 400 mg of leucine and 400 mg of valine and isoleucine. The ratio of leucine to other BCAA is greatest in pork, where leucine is 7 to 8 g and the other BCAA together are only 3 to 4 g (http://www.dcnutrition.com). Moreover, L-isoleucine is found to be associated with maple syrup urine disease, which is an inborn error of metabolism.

Structure

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

Synonyms

Value	Source
(2S,3S)-2-Amino-3-methylpentanoic acid	ChEBI
2-Amino-3-methylvaleric acid	ChEBI
alpha-Amino-beta-methylvaleric acid	ChEBI
I	ChEBI
Ile	ChEBI
ISOLEUCINE	ChEBI
(2S,3S)-2-Amino-3-methylpentanoate	Generator
2-Amino-3-methylvalerate	Generator
a-Amino-b-methylvalerate	Generator
a-Amino-b-methylvaleric acid	Generator
alpha-Amino-beta-methylvalerate	Generator
Α-amino-β-methylvalerate	Generator
Α-amino-β-methylvaleric acid	Generator
(2S,3S)-2-Amino-3-methyl-pentanoate	HMDB
(2S,3S)-2-Amino-3-methyl-pentanoic acid	HMDB
(2S,3S)-a-Amino-b-methyl-N-valerate	HMDB
(2S,3S)-a-Amino-b-methyl-N-valeric acid	HMDB
(2S,3S)-a-Amino-b-methylvalerate	HMDB
(2S,3S)-a-Amino-b-methylvaleric acid	HMDB
(2S,3S)-Alph-amino-beta-methylvalerate	HMDB
(2S,3S)-Alph-amino-beta-methylvaleric acid	HMDB
(2S,3S)-alpha-Amino-beta-merthyl-N-valerate	HMDB
(2S,3S)-alpha-Amino-beta-merthyl-N-valeric acid	HMDB
(2S,3S)-alpha-Amino-beta-merthylvalerate	HMDB
(2S,3S)-alpha-Amino-beta-merthylvaleric acid	HMDB
(2S,3S)-alpha-Amino-beta-methyl-N-valerate	HMDB
(2S,3S)-alpha-Amino-beta-methyl-N-valeric acid	HMDB
(2S,3S)-alpha-Amino-beta-methylvalerate	HMDB
(2S,3S)-alpha-Amino-beta-methylvaleric acid	HMDB
(S)-Isoleucine	HMDB
(S,S)-Isoleucine	HMDB
2-Amino-3-methylpentanoate	HMDB
2-Amino-3-methylpentanoic acid	HMDB
2S,3S-Isoleucine	HMDB
Erythro-L-isoleucine	HMDB
Iso-leucine	HMDB
L-(+)-Isoleucine	HMDB
L-Ile	HMDB
[S-(R,r)]-2-amino-3-methylpentanoate	HMDB
[S-(R,r)]-2-amino-3-methylpentanoic acid	HMDB
Isoleucine, L-isomer	HMDB
Alloisoleucine	HMDB
Isoleucine, L isomer	HMDB
L-Isomer isoleucine	HMDB
2S-Amino-3S-methylpentanoate	HMDB
L-Isoleucine	KEGG

Molecular Formula

C₆H₁₃NO₂

Average Mass

131.1729

Monoisotopic Mass

131.094628665

IUPAC Name

(2S,3S)-2-amino-3-methylpentanoic acid

Traditional Name

L-isoleucine

CAS Registry Number

73-32-5

SMILES

CC[C@H](C)[C@H](N)C(O)=O

InChI Identifier

InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1

InChI Key

AGPKZVBTJJNPAG-WHFBIAKZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoleucine and derivatives. Isoleucine and derivatives are compounds containing isoleucine or a derivative thereof resulting from reaction of isoleucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Isoleucine and derivatives

Alternative Parents

Substituents

Isoleucine or derivatives
Alpha-amino acid
L-alpha-amino acid
Branched fatty acid
Methyl-branched fatty acid
Fatty acid
Fatty acyl
Amino acid
Monocarboxylic acid or derivatives
Carboxylic acid
Organic oxide
Organopnictogen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Organic oxygen compound
Amine
Organic nitrogen compound
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

aspartate family amino acid (CHEBI:17191 )
proteinogenic amino acid (CHEBI:17191 )
L-alpha-amino acid (CHEBI:17191 )
isoleucine (CHEBI:17191 )
Common amino acids (C00407 )
Amino fatty acids (LMFA01100047 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	114 g/L	ALOGPS
logP	-1.7	ALOGPS
logP	-1.5	ChemAxon
logS	-0.06	ALOGPS
pKa (Strongest Acidic)	2.79	ChemAxon
pKa (Strongest Basic)	9.59	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	63.32 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	34.09 m³·mol⁻¹	ChemAxon
Polarizability	14.11 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) (2 TMS)	splash10-0a4i-0930000000-e78f845bb2a8d4736476	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (2 TMS)	splash10-0a4i-0910000000-de9162d149073d0e2a37	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (2 TMS)	splash10-0a4i-0920000000-599e61f8ccdb6525c7a9	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)	splash10-0a4i-0910000000-742e44c426c0d6c2a9ac	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (2 TMS)	splash10-05fr-8910000000-dbb33e0f02ac2ca5fedd	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-0920000000-37690f426455ac41e2c2	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0a4i-0930000000-e78f845bb2a8d4736476	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0a4i-0910000000-de9162d149073d0e2a37	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0a4i-0920000000-599e61f8ccdb6525c7a9	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0a4i-0910000000-742e44c426c0d6c2a9ac	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-QQ (Non-derivatized)	splash10-0udi-2392000000-74cca1eb265b8e3d7f43	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-05fr-8910000000-dbb33e0f02ac2ca5fedd	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-000i-9100000000-27891dff695c5db53796	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0a4i-0910000000-43ec1890f6dbd6aea657	2017-09-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00b9-9100000000-40bc9ef43da5f18be883	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-000i-9200000000-ae8694c0f3e4dcc608f9	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_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
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-000i-9300000000-8a23b3e62231eb65f80f	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-00ko-9000000000-ac7e71578d7e1d0e8ce9	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-052f-9000000000-2586d4a089921dd977ed	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	splash10-001i-0900000000-5b11521ff6a631376d2b	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	splash10-000i-9000000000-3c352f229e4067fcd489	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	splash10-000i-9000000000-8a7ef48fc0c1b6f845c2	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	splash10-0002-0920000000-2e11aa1c7a5defc386db	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	splash10-001i-0900000000-b63ac9cf06eda4c54a81	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	splash10-000i-9000000000-e5b0c8c6b09f541d6dbf	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	splash10-000i-9000000000-d89d16d5c2242e44ec63	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	splash10-000i-9000000000-5de583142c7bdb381c8f	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative	splash10-001i-0900000000-8c75bde35c4a4073ee65	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative	splash10-001i-0900000000-233a9862f616afea2d17	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative	splash10-001i-1900000000-375f35065b82b13e6d6e	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative	splash10-00dl-9000000000-d0d4a9f90fe2aca74483	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negative	splash10-0006-9000000000-0018f47571feaf232ff8	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive	splash10-001r-7900000000-278dc67396114be331ba	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive	splash10-000i-9000000000-e26c042aa6231eeca071	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive	splash10-014r-9000000000-b6c1752fd3fbccb3d1c5	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive	splash10-05mo-9000000000-0569c3162621252ed0a8	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive	splash10-052f-9000000000-3d52b5d56d3fab45276e	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - CE-ESI-TOF (CE-system connected to 6210 Time-of-Flight MS, Agilent) , Positive	splash10-001i-0900000000-720554d58264a9cfdb67	2012-08-31	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0019-9500000000-00268b2694cde281641b	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-9000000000-4014793e17e0290790a4	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-eb9a97a14461e524e76e	2016-09-12	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-004r-9000000000-34d4d4cb7042da231eb4	2014-09-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 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	¹³C NMR Spectrum (1D, 22.5 MHz, D₂O, experimental)		2014-09-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, experimental)		2021-10-10	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)		2012-12-05	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
MMDBp0191971	Branched-chain-amino-acid aminotransferase, cytosolic	Enzyme	P54687	Homo sapiens
MMDBp0192169	Branched-chain-amino-acid aminotransferase, mitochondrial	Enzyme	O15382	Homo sapiens
MMDBp0192256	Isoleucine--tRNA ligase, cytoplasmic	Enzyme	P41252	Homo sapiens
MMDBp0193161	Short/branched chain specific acyl-CoA dehydrogenase, mitochondrial	Unknown	P45954	Homo sapiens
MMDBp0194001	Monocarboxylate transporter 10	Transporter	Q8TF71	Homo sapiens
MMDBp0195052	L-amino-acid oxidase	Unknown	Q96RQ9	Homo sapiens
MMDBp0196263	Isoleucine--tRNA ligase, mitochondrial	Enzyme	Q9NSE4	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank
Protein Synthesis: Isoleucine
Immunometabolism Pathway (Bacterial Activation)
Immunometabolism Pathway (Viral Activation)
Viral Sepsis

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Data Source	Reference
MMDBr0001504	Oxoglutaric acid	3-Methyl-2-oxovaleric acid	branched chain amino-acid transaminase 2, mitochondrial	VMH; KEGG	30371894
MMDBr0002943	L-Alanine	Primed Glycogenin (Glycogenin-8[1,4-Glc])	glycogenin 1	VMH	10395894 10721716 15489334 8602861 8661012
MMDBr0002944	Primed Glycogenin (Glycogenin-8[1,4-Glc])	L-Alanine	Not Available	VMH	10395894 10721716 15489334 8602861 8661012
MMDBr0003930	Beta-Casomorphin	Beta-Casomorphin (1-6)	angiotensin I converting enzyme 2	VMH	10969042 11815627
MMDBr0003931	Beta-Casomorphin	Beta-Casomorphin (1-6)	angiotensin I converting enzyme 2	VMH	10969042 11815627
MMDBr0003932	Neocasomorphin	Neocasomorphin (1-5)	angiotensin I converting enzyme 2	VMH	10969042 11815627
MMDBr0003933	Neocasomorphin	Neocasomorphin (1-5)	angiotensin I converting enzyme 2	VMH	10969042 11815627
MMDBr0006082	L-Isoleucine	N-Acetylisoleucine	Not Available	VMH	30371894
MMDBr0006488	Glutamyl-Isoleucyl-Lysine	L-Glutamic acid	Not Available	VMH	30371894
MMDBr0006512	Histidyl-Lysyl-Isoleucine	L-Histidine	Not Available	VMH	30371894
MMDBr0006520	Isoleucyl-Arginyl-Isoleucine	L-Arginine	Not Available	VMH	30371894
MMDBr0006521	Isoleucyl-Asparaginyl-Histidine	L-Asparagine	Not Available	VMH	30371894
MMDBr0006522	Isolecyl-Aspartate	L-Aspartic acid	Not Available	VMH	30371894
MMDBr0006523	Isolecyl-Glutaminyl-Glutamate	L-Glutamine	Not Available	VMH	30371894
MMDBr0006524	Isolecyl-Glycyl-Arginine	L-Arginine	Not Available	VMH	30371894
MMDBr0006525	Isolecyl-Prolyl-Lysine	L-Isoleucine	Not Available	VMH	30371894
MMDBr0006526	Isolecyl-Seryl-Arginine	L-Arginine	Not Available	VMH	30371894
MMDBr0006527	Isolecyl-Tryptophanyl-Tyrosine	L-Isoleucine	Not Available	VMH	30371894
MMDBr0006544	Lysyl-Phenylalanyl-Isoleucine	L-Isoleucine	Not Available	VMH	30371894
MMDBr0006546	Lysyl-Tyrosyl-Isoleucine	L-Isoleucine	Not Available	VMH	30371894
MMDBr0006554	Methionyl-Methionyl-Isoleucine	L-Isoleucine	Not Available	VMH	30371894
MMDBr0006603	Threonyl-Isoleucyl-Arginine	L-Arginine	Not Available	VMH	30371894
MMDBr0006621	Tryptophanyl-Isoleucyl-Lysine	L-Isoleucine	Not Available	VMH	30371894
MMDBr0006622	Tryptophanyl-Isoleucyl-Tryptophan	L-Isoleucine	Not Available	VMH	30371894
MMDBr0006633	Tryptophanyl-Threonyl-Isoleucine	L-Isoleucine	Not Available	VMH	30371894
MMDBr0007468	Oxoglutaric acid	3-Methyl-2-oxovaleric acid	Not Available	VMH; KEGG	30371894
MMDBr0008400	L-Isoleucine	3-Methyl-2-oxovaleric acid	Not Available	VMH	30371894

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference
Alzheimer's disease		Association	Human Urine	HMDB	17031479
Alzheimer's disease	Decreased	Association	Human Saliva	HMDB	23857558
Alzheimer's disease		Association	Human Blood	HMDB	17031479
Alzheimer's disease	Decreased	Association	Human Cerebrospinal Fluid (CSF)	HMDB	17031479
Epilepsy	Decreased	Association	Human Blood	HMDB	14992292
Frontotemporal dementia	Decreased	Association	Human Saliva	HMDB	23857558
Heart failure	Increased	Association	Human Blood	HMDB	16789974
Leukemia		Association	Human Cerebrospinal Fluid (CSF)	HMDB	15911239
Maple syrup urine disease		Association	Human Cerebrospinal Fluid (CSF)	HMDB	6422161
Maple syrup urine disease		Association	Human Blood	HMDB	6422161
Maple syrup urine disease	Increased	Association	Human Blood	HMDB	23430924
Maple syrup urine disease		Association	Human Blood	HMDB	18088602
Saccharopinuria	Increased	Association	Human Blood	HMDB	5018656
Schizophrenia		Association	Human Cerebrospinal Fluid (CSF)	HMDB	7595563
Schizophrenia	Slight Increase	Association	Human Blood	HMDB	2415198
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)
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)
Maple syrup urine disease	Increased	Association	Human Blood	HMDB	MetaGene: Metabolic & Genetic Information Center (MIC: http://www.metagene.de)
Maple syrup urine disease		Association	Human Cerebrospinal Fluid (CSF)	HMDB	Peritoneal dialysis in maple-syrup-urine disease: Studies on branched-chain amino and keto acids. Eur J Pediatr (1980) 134: 57. https://doi.org/10.1007/BF00442404
Maple syrup urine disease	Increased	Association	Human Blood	HMDB	Peritoneal dialysis in maple-syrup-urine disease: Studies on branched-chain amino and keto acids. Eur J Pediatr (1980) 134: 57. https://doi.org/10.1007/BF00442404

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Firmicutes	773	Human feces; Human vaginal secretion; Human ; Human saliva; Human pleural fluid plaque; Pig ; Human sputum; Human subgingival plaque; Human urine; Human mucosa; Human supragingival plaque; Cattle ; Human stool; Goat feces; Sheep feces	Microbial culture; Metabolic reconstruction
Bacteria	Proteobacteria	366	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human stool; Human feces; pleural fluid plaque; bal; Human subgingival plaque; Human supragingival plaque	Microbial culture; Metabolic reconstruction
Eukaryota	Euglenozoa	1		Microbial culture
Bacteria	Synergistetes	8	Human feces	Microbial culture; Metabolic reconstruction
Bacteria	Bacteroidetes	156	Human ; Human feces; Human saliva; Human subgingival plaque; Human appendix biopsy; Human stool; Human gastric fluid; Human urine; Human supragingival plaque	Microbial culture; Metabolic reconstruction
Archaea	Euryarchaeota	7	Human ; Human feces	Microbial culture; Metabolic reconstruction
Bacteria	Actinobacteria	233	Human feces; Human sputum; Human bronchial brush; Human nasopharyngeal swab; Human pleural fluid plaque; Human dental plaque; Human ; Human supragingival plaque; Human mucosa; Human subgingival plaque; Human saliva	Metabolic reconstruction
Bacteria	Verrucomicrobia	1	Human ; Human feces	Metabolic reconstruction
Bacteria	Spirochaetes	2	Human feces	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria	Fusobacteria	39	Human feces; Human	Metabolic reconstruction
Bacteria	Candidatus melainabacteria	1	Human feces	Metabolic reconstruction
Bacteria	Tenericutes	8	Human feces	Metabolic reconstruction
Bacteria	Planctomycetes	1	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	2		Metabolic reconstruction
Eukaryota/Fungi	Ascomycota	8	Human feces; Human saliva	Unknown
Bacteria	Aquificae	1
Archaea/Archaea	Euryarchaeota	4	Human ; Human feces	Microbial culture; Metabolic reconstruction
Bacteria	nah	1
Bacteria	Thermotogae	1

Exposure Sources

Source Type	Activity	Data Source	Reference
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 Urine	Detected and Quantified	0.13	0.04			umol/mmol creatinine	Adult (>18 years old)	Both	Alzheimer's disease	HMDB	17031479
Human Saliva	Detected and Quantified	0.83	0.21			uM	Adult (>18 years old)	Male	Alzheimer's disease	HMDB	23857558
Human Blood	Detected and Quantified	1495.2	373.0			uM	Elderly (>65 years old)	Both	Alzheimer's disease	HMDB	17031479
Human Cerebrospinal fluid (csf)	Detected and Quantified	2.4	0.65			uM	Adult (>18 years old)	Both	Alzheimer's disease	HMDB	17031479
Human Urine	Detected and Quantified			0.0053	0.0143	umol/mmol creatinine	Adult (>18 years old)	Both	ADPKD	HMDB	21389975
Human Blood	Detected and Quantified			10	23	uM	Adolescent (13-18 years old)	Female	Branched-chain Keto Acid Dehydrogenase Kinase Deficiency	HMDB	22956686
Human Blood	Detected and Quantified			10	26	uM	Adult (>18 years old)	Female	Branched-chain Keto Acid Dehydrogenase Kinase Deficiency	HMDB	22956686
Human Blood	Detected and Quantified			9	57	uM	Children (1-13 years old)	Both	Branched-chain Keto Acid Dehydrogenase Kinase Deficiency	HMDB	22956686
Human Blood	Detected and Quantified	282.0705				uM	Infant (0-1 year old)	Male	Dihydrolipoamide Dehydrogenase Deficiency	HMDB	6688766
Human Blood	Detected and Quantified	37.6	9.6			uM	Adult (>18 years old)	Female	Early preeclampsia	HMDB	22494326
Human Blood	Detected and Quantified	40.3		38.0	42.6	uM	Adult (>18 years old)	Both	Epilepsy	HMDB	14992292
Human Blood	Detected and Quantified	42.7		38.1	47.3	uM	Adult (>18 years old)	Both	Epilepsy	HMDB	14992292
Human Saliva	Detected and Quantified	1.22	0.30			uM	Adult (>18 years old)	Male	Frontotemporal lobe dementia	HMDB	23857558
Human Blood	Detected and Quantified	166.0	5.0			uM	Adult (>18 years old)	Both	Heart failure	HMDB	16789974
Human Cerebrospinal fluid (csf)	Detected and Quantified	5.9	4.0			uM	Children (1-13 years old)	Not Specified	Leukemia	HMDB	15911239
Human Cerebrospinal fluid (csf)	Detected and Quantified	7.1	4.2			uM	Children (1-13 years old)	Not Specified	Leukemia	HMDB	15911239
Human Saliva	Detected and Quantified	1.54	0.98			uM	Adult (>18 years old)	Both	Lewy body disease	HMDB	23857558
Human Blood	Detected and Quantified	39.5		7	51	uM	Children (1-13 years old)	Male	Lipoyltransferase 1 Deficiency	HMDB	24341803
Human Cerebrospinal fluid (csf)	Detected and Quantified	216				uM	Newborn (0-30 days old)	Female	Maple syrup urine disease	HMDB	6422161
Human Blood	Detected and Quantified	492				uM	Newborn (0-30 days old)	Female	Maple syrup urine disease	HMDB	6422161
Human Blood	Detected and Quantified			237	794	uM	Newborn (0-30 days old)	Both	Maple syrup urine disease	HMDB	23430924
Human Blood	Detected and Quantified	99.0	65.3			uM	Children (1 - 13 years old)	Not Specified	Maple syrup urine disease	HMDB	18088602
Human Blood	Detected and Quantified	38.6	16.6			uM	Adult (>18 years old)	Female	Pregnancy	HMDB	23535240
Human Blood	Detected and Quantified	40.9	11.7			uM	Adult (>18 years old)	Female	Pregnancy	HMDB	24704061
Human Blood	Detected and Quantified	46.2	19.3			uM	Adult (>18 years old)	Female	Pregnancy	HMDB	22494326
Human Blood	Detected and Quantified	103				uM	Children (1-13 years old)	Female	Hyperlysinemia II or Saccharopinuria	HMDB	5018656
Human Cerebrospinal fluid (csf)	Detected and Quantified	6.0	0.65			uM	Adult (>18 years old)	Both	Schizophrenia	HMDB	7595563
Human Blood	Detected and Quantified	64	15			uM	Adult (>18 years old)	Female	Schizophrenia	HMDB	2415198
Human Blood	Detected and Quantified	77	14			uM	Adult (>18 years old)	Male	Schizophrenia	HMDB	2415198
Human Urine	Detected and Quantified	0.9				umol/mmol creatinine	Adult (>18 years old)	Both	Normal	HMDB	21388201
Human Urine	Detected and Quantified	1.64				umol/mmol creatinine	Adult (>18 years old)	Both	Normal	HMDB	19309105
Human Sweat	Detected and Quantified	40				uM	Adult (40 years old)	Male	Normal	HMDB	22194922
Human Feces	Detected and Quantified	3644				nmol/g wet feces	Adult (>18 years old)	Not Specified	Normal	HMDB	26416813
Human Feces	Detected and Quantified	3733				nmol/g wet feces	Adult (>18 years old)	Not Specified	Normal	HMDB	26416813
Human Feces	Detected and Quantified	4171				nmol/g wet feces	Adult (>18 years old)	Not Specified	Normal	HMDB	26416813
Human Urine	Detected and Quantified	< 1.0				umol/mmol creatinine	Newborn (0-30 days old)	Both	Normal	HMDB	3168222
Human Urine	Detected and Quantified	<1.0				umol/mmol creatinine	Infant (1 - 6 months old)	Both	Normal	HMDB	3168222
Human Urine	Detected and Quantified	<1.0				umol/mmol creatinine	Infant (6 months - <1 year old)	Both	Normal	HMDB	3168222
Human Saliva	Detected and Quantified	>10				uM	Adult (>18 years old)	Both	Normal	HMDB	12097436
Human Urine	Detected and Quantified			0.0086	0.0339	umol/mmol creatinine	Adult (>18 years old)	Both	Normal	HMDB	21389975
Human Urine	Detected and Quantified			0.29	7.30	umol/mmol creatinine	Newborn (0-30 days old)	Both	Normal	HMDB	32340350
Human Urine	Detected and Quantified			0.43	14.07	umol/mmol creatinine	Newborn (0-30 days old)	Male	Normal	HMDB	25536744
Human Urine	Detected and Quantified			0.71	1.1	umol/mmol creatinine	Adult (>18 years old)	Male	Normal	HMDB	27012787
Human Urine	Detected and Quantified			0.78	1.4	umol/mmol creatinine	Adult (>18 years old)	Female	Normal	HMDB	27012787
Human Urine	Detected and Quantified			0.86	16.19	umol/mmol creatinine	Newborn (0-30 days old)	Female	Normal	HMDB	25536744
Human Urine	Detected and Quantified	1.3		0.4	2.6	umol/mmol creatinine	Adult (>18 years old)	Both	Normal	HMDB	24023812
Human Urine	Detected and Quantified	1.3		0.5	2.7	umol/mmol creatinine	Adult (>18 years old)	Both	Normal	HMDB	24023812
Human Feces	Detected and Quantified	1090	650			nmol/g wet feces	Adult (>18 years old)	Both	Normal	HMDB	27624970
Human Cerebrospinal fluid (csf)	Detected and Quantified	13.5		8.8	18.2	uM	Adult (>18 years old)	Both	Normal	HMDB	12834252
Human Feces	Detected and Quantified	1470¬†	¬†620			nmol/g wet feces	Adult (>18 years old)	Female	Normal	HMDB	23997757
Human Feces	Detected and Quantified	160	160			nmol/g wet feces	Adult (>18 years old)	Both	Normal	HMDB	27624970
Human Saliva	Detected and Quantified	2.3	3.4			uM	Adult (>18 years old)	Male	Normal	HMDB	21164041
Human Saliva	Detected and Quantified	2.36	2.74			uM	Adult (>18 years old)	Female	Normal	HMDB	23857558
Human Urine	Detected and Quantified	2.73	1.52			umol/mmol creatinine	Newborn (0-30 days old)	Female	Normal	HMDB	32340350
Human Urine	Detected and Quantified	2.93	1.42			umol/mmol creatinine	Newborn (0-30 days old)	Male	Normal	HMDB	32340350
Human Blood	Detected and Quantified			22	107	uM	Children (1 - 18 years old)	Not Specified	Normal	HMDB	22956686
Human Blood	Detected and Quantified			22	107	uM	Children (1-13 years old)	Not Specified	Normal	HMDB	22956686
Human Feces	Detected and Quantified	24.853	27.140			nmol/g wet feces	Not Specified	Not Specified	Normal	HMDB	19573517
Human Blood	Detected and Quantified			28	84	uM	Children (1-13 years old)	Both	Normal	HMDB	5018656
Human Urine	Detected and Quantified	3.55	1.85			umol/mmol creatinine	Adult (>18 years old)	Both	Normal	HMDB	15992788
Human Urine	Detected and Quantified	3.75	2.75			umol/mmol creatinine	Infant (0-1 year old)	Both	Normal	HMDB	2026685
Human Blood	Detected and Quantified			30	108	uM	Adult (>18 years old)	Not Specified	Normal	HMDB	22956686
Human Blood	Detected and Quantified			31	83	uM	Children (1-13 years old)	Not Specified	Normal	HMDB	22956686
Human Urine	Detected and Quantified	35.39	33.92			umol/mmol creatinine	Newborn (0-30 days old)	Both	Normal	HMDB	19468821
Human Blood	Detected and Quantified			37	39	uM	Infant (0-1 year old)	Not Specified	Normal	HMDB	24341803
Human Blood	Detected and Quantified			38	94	uM	Adolescent (13-18 years old)	Not Specified	Normal	HMDB	22956686
Human Blood	Detected and Quantified	39	8			uM	Newborn (0-30 days old)	Not Specified	Normal	HMDB	6422161
Human Cerebrospinal fluid (csf)	Detected and Quantified	4.3	3.4			uM	Adult (>18 years old)	Not Specified	Normal	HMDB	6198473
Human Urine	Detected and Quantified	4.82	4.26			umol/mmol creatinine	Newborn (0-30 days old)	Male	Normal	HMDB	25536744
Human Cerebrospinal fluid (csf)	Detected and Quantified	4.9	0.6			uM	Newborn (0-30 days old)	Not Specified	Normal	HMDB	6422161
Human Sweat	Detected and Quantified			40	260	uM	Adult (60 years old)	Male	Normal	HMDB	22194922
Human Feces	Detected and Quantified	41395.746		17686.580	65104.911	nmol/g wet feces	Infant (0-1 year old)	Not Specified	Normal	HMDB	22435727
Human Urine	Detected and Quantified	46.81	29.40			umol/mmol creatinine	Newborn (0-30 days old)	Both	Normal	HMDB	19468821
Human Urine	Detected and Quantified	48.16	29.40			umol/mmol creatinine	Newborn (0-30 days old)	Both	Normal	HMDB	19468821
Human Saliva	Detected and Quantified	5.4	5.0			uM	Adult (>18 years old)	Male	Normal	HMDB	21164041
Human Cerebrospinal fluid (csf)	Detected and Quantified	5.5	0.64			uM	Adult (>18 years old)	Both	Normal	HMDB	7595563
Human Urine	Detected and Quantified	5.68	4.59			umol/mmol creatinine	Newborn (0-30 days old)	Female	Normal	HMDB	25536744
Human Cerebrospinal fluid (csf)	Detected and Quantified	5.77		3.30	8.24	uM	Adult (>18 years old)	Both	Normal	HMDB	12834252
Human Blood	Detected and Quantified	51.1		44.6	60.2	uM	Children (1-13 uears old)	Both	Normal	HMDB	27294788
Human Blood	Detected and Quantified	53	7			uM	Adult (>18 years old)	Female	Normal	HMDB	2415198
Human Feces	Detected and Quantified	59209.384		23912.460	94506.309	nmol/g wet feces	Infant (0-1 year old)	Not Specified	Normal	HMDB	22435727
Human Saliva	Detected and Quantified	6.0	5.2			uM	Adult (>18 years old)	Male	Normal	HMDB	21164041
Human Urine	Detected and Quantified	6.62	4.81			umol/mmol creatinine	Children (0-2 years old)	Female	Normal	HMDB	25536744
Human Urine	Detected and Quantified	6.83	4.78			umol/mmol creatinine	Children (0-2 years old)	Male	Normal	HMDB	25536744
Human Blood	Detected and Quantified	60.7	18.6			uM	Adult (>18 years old)	Both	Normal	HMDB	21359215
Human Feces	Detected and Quantified	60810.325		32222.103	89398.547	nmol/g wet feces	Infant (0-1 year old)	Not Specified	Normal	HMDB	22435727
Human Blood	Detected and Quantified	62.0		48.0	76.0	uM	Adult (>18 years old)	Both	Normal	HMDB	12297216
Human Blood	Detected and Quantified	68	11			uM	Adult (>18 years old)	Male	Normal	HMDB	2415198
Human Cerebrospinal fluid (csf)	Detected and Quantified	7.0	5.0			uM	Adult (>18 years old)	Both	Normal	HMDB	18502700
Human Breast milk	Detected and Quantified	7.9	3.3			uM	Adult (>18 years old)	Female	Normal	HMDB	24027187
Human Blood	Detected and Quantified	76.5	18.0			uM	Children (1 - 13 years old)	Not Specified	Normal	HMDB	18088602
Human Blood	Detected and Quantified	77.5	15.4			uM	Adult (>18 years old)	Both	Normal	HMDB	28278231
Human Cerebrospinal fluid (csf)	Detected and Quantified	8.4	2.5			uM	Adult (>18 years old)	Not Specified	Normal	HMDB	6198473
Human Cerebrospinal fluid (csf)	Detected and Quantified	8.4	2.6			uM	Adult (>18 years old)	Not Specified	Normal	HMDB	15911239
Human Blood	Detected and Quantified	83.1		72.1	96.5	uM	Newborn (0-30 days old)		Normal	HMDB	25754623
Human Saliva	Detected and Quantified	9.0	3.5			uM	Adult (>18 years old)	Male	Normal	HMDB	21164041
Human Blood	Detected and Quantified	92.1		71.4	116	uM	Infant (0-1 year old)		Normal	HMDB	25754623
Human Urine	Detected and Quantified	3.0408	2.1926			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	4.211	5.162			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 Blood	Detected and Quantified	6100.00		200.00	12000.00	uM	Children (1-13 years old)	Both	Maple syrup urine disease (MSUD)	HMDB	MetaGene: Metabolic & Genetic Information Center (MIC: http://www.metagene.de)
Human Cerebrospinal fluid (csf)	Detected and Quantified	338				uM	Children (1-13 years old)	Female	Maple syrup urine disease	HMDB	Peritoneal dialysis in maple-syrup-urine disease: Studies on branched-chain amino and keto acids. Eur J Pediatr (1980) 134: 57. https://doi.org/10.1007/BF00442404
Human Blood	Detected and Quantified	477				uM	Children (1-13 years old)	Female	Maple syrup urine disease	HMDB	Peritoneal dialysis in maple-syrup-urine disease: Studies on branched-chain amino and keto acids. Eur J Pediatr (1980) 134: 57. https://doi.org/10.1007/BF00442404
Human Urine	Detected and Quantified	3.7308	1.4276			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	3.93	3.136			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			0	16.62	umol/mmol creatinine	Children (2 - 4 years old)	Both	Normal	HMDB	BC Children's Hospital Biochemical Genetics Lab
Human Urine	Detected and Quantified			0	4.07	umol/mmol creatinine	Adolescent (13 - 21 years old)	Both	Normal	HMDB	BC Children's Hospital Biochemical Genetics Lab
Human Urine	Detected and Quantified			0	4.07	umol/mmol creatinine	Adult (>21 years old)	Both	Normal	HMDB	BC Children's Hospital Biochemical Genetics Lab
Human Urine	Detected and Quantified			0	5.09	umol/mmol creatinine	Infant (1 - 6 months old)	Both	Normal	HMDB	BC Children's Hospital Biochemical Genetics Lab
Human Urine	Detected and Quantified			0	6.11	umol/mmol creatinine	Newborn (0-30 days old)	Both	Normal	HMDB	BC Children's Hospital Biochemical Genetics Lab
Human Urine	Detected and Quantified			0	6.11	umol/mmol creatinine	Infant (6 months - <1 year old)	Both	Normal	HMDB	BC Children's Hospital Biochemical Genetics Lab
Human Urine	Detected and Quantified			0	6.11	umol/mmol creatinine	Children (1 - 2 years old)	Both	Normal	HMDB	BC Children's Hospital Biochemical Genetics Lab
Human Urine	Detected and Quantified			0	6.11	umol/mmol creatinine	Children (4 - 13 years old)	Both	Normal	HMDB	BC Children's Hospital Biochemical Genetics Lab
Human Cerebrospinal fluid (csf)	Detected and Quantified			0.3	9.3	uM	Adolescent (>11 years old)	Both	Normal	HMDB	BC Children's Hospital Biochemical Genetics Lab
Human Cerebrospinal fluid (csf)	Detected and Quantified			1.2	7.5	uM	Children (0 - 10 years old)	Both	Normal	HMDB	BC Children's Hospital Biochemical Genetics Lab
Human Blood	Detected and Quantified			20	90	uM	Newborn (0-30 days old)	Both	Normal	HMDB	BC Children's Hospital Biochemical Genetics Lab
Human Blood	Detected and Quantified			25	100	uM	Children (3 months - 6 years old)	Both	Normal	HMDB	BC Children's Hospital Biochemical Genetics Lab
Human Blood	Detected and Quantified			25	87	uM	Infant (1 - 3 months old)	Both	Normal	HMDB	BC Children's Hospital Biochemical Genetics Lab
Human Blood	Detected and Quantified			35	100	uM	Children (6 - 18 years old)	Both	Normal	HMDB	BC Children's Hospital Biochemical Genetics Lab
Human Urine	Detected and Quantified			3.05	16.78	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 Urine	Detected and Quantified	0.94	0.67			umol/mmol creatinine	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 Urine	Detected and Quantified	1.8	1.0			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	3.0	1.5			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 Cerebrospinal fluid (csf)	Detected and Quantified	3.9	1.0			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 Blood	Detected and Quantified	40.0	20.0			uM	Newborn (0-30 days old)	Not Specified	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	44.0	6.0			uM	Children (1-13 years old)	Not Specified	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	56.0	12.0			uM	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	64	13			uM	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	64.0	13.0			uM	Children (1-13 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	69.0	13.0			uM	Children (1-13 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 Blood	Detected and Quantified	81.0	18.0			uM	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 Blood	Detected and Quantified	84	18			uM	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 Blood	Detected and Quantified	84.0	18.0			uM	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	1.41				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	0.0890	0.330			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	6.60	9.47			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	25.53	17.89			uM	Adult (>18 years old)	Both	Normal	HMDB	https://doi.org/10.1007/s11306-015-0840-5
Human Blood	Detected and Quantified			40.00	100.0	uM	Adult (>18 years old)	Both	Normal	HMDB	Molecular You (https://molecularyou.com)
Human Urine	Detected and Quantified	<2.49				umol/mmol creatinine	Adult (>18 years old)	Not Specified	Normal	HMDB	Mayo Clinic (https://neurology.testcatalog.org/show/AAPD)
Human Urine	Detected and Quantified	<3.17				umol/mmol creatinine	Adolescent (13-18 years old)	Not Specified	Normal	HMDB	Mayo Clinic (https://neurology.testcatalog.org/show/AAPD)
Human Urine	Detected and Quantified	<3.85				umol/mmol creatinine	Children (1-13 years old)	Not Specified	Normal	HMDB	Mayo Clinic (https://neurology.testcatalog.org/show/AAPD)
Human Urine	Detected and Quantified	<7.013				umol/mmol creatinine	Children (1-13 years old)	Not Specified	Normal	HMDB	Mayo Clinic (https://neurology.testcatalog.org/show/AAPD)
Human Urine	Detected and Quantified	<8.82				umol/mmol creatinine	Children (1-13 years old)	Not Specified	Normal	HMDB	Mayo Clinic (https://neurology.testcatalog.org/show/AAPD)
Human Urine	Detected and Quantified	<9.73				umol/mmol creatinine	Infant (0-1 year old)	Not Specified	Normal	HMDB	Mayo Clinic (https://neurology.testcatalog.org/show/AAPD)
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	22932811
Human Saliva	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	20300169
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)	Both	Normal	HMDB	21190195
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	17269711
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	18052033
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	18085514
Human Feces	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	19573517
Human Feces	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	20669995
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	21761941
Human Feces	Detected but not Quantified						Infant (0-1 year old)	Both	Normal	HMDB	22411374
Human Feces	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	22944170
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	24029555
Human Feces	Detected but not Quantified						Infant (0-1 year old)	Both	Normal	HMDB	24375085
Human Blood	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	21505807
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	25670064
Human Feces	Detected but not Quantified						Adult (>18 years old)	Female	Normal	HMDB	26709303
Human Feces	Detected but not Quantified						Not Specified	Both	Normal	HMDB	25486321
Human Urine	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	22024767
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	17269711
Human Feces	Detected but not Quantified						Children (1-13 years old)	Both	Normal	HMDB	24130822
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	25598765
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	27065191
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	27107423
Human Feces	Detected but not Quantified						Children (6 - 18 years old)	Not Specified	Normal	HMDB	27609529
Human Sweat	Detected but not Quantified						Adult	Both	Normal	HMDB	26755145
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)	Not Specified	Normal	HMDB	25985090
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	29808030
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

HMDB0000172

DrugBank ID

DB00167

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

17191

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

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Showing metabocard for L-Isoleucine (MMDBc0000056)

MOL for #<Metabolite:0x00007fdb7081d6e0>

3D MOL for #<Metabolite:0x00007fdb7081d6e0>

3D SDF for #<Metabolite:0x00007fdb7081d6e0>

3D-SDF for #<Metabolite:0x00007fdb7081d6e0>

PDB for #<Metabolite:0x00007fdb7081d6e0>

3D PDB for #<Metabolite:0x00007fdb7081d6e0>

SMILES for #<Metabolite:0x00007fdb7081d6e0>

INCHI for #<Metabolite:0x00007fdb7081d6e0>

Structure for #<Metabolite:0x00007fdb7081d6e0>

3D Structure for #<Metabolite:0x00007fdb7081d6e0>