MiMeDB: Showing metabocard for Adenine (MMDBc0000008)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-10-27 23:24:35 UTC

Update Date

2024-10-09 23:20:03 UTC

Metabolite ID

MMDBc0000008

Metabolite Identification

Common Name

Adenine

Description

Adenine is a purine base. Adenine is found in both DNA and RNA. Adenine is a fundamental component of adenine nucleotides. Adenine forms adenosine, a nucleoside, when attached to ribose, and deoxyadenosine when attached to deoxyribose; it forms adenosine triphosphate (ATP), a nucleotide, when three phosphate groups are added to adenosine. Adenosine triphosphate is used in cellular metabolism as one of the basic methods of transferring chemical energy between chemical reactions. Purine inborn errors of metabolism (IEM) are serious hereditary disorders, which should be suspected in any case of neonatal fitting, failure to thrive, recurrent infections, neurological deficit, renal disease, self-mutilation and other manifestations. Investigation usually starts with uric acid (UA) determination in urine and plasma. (OMIM 300322 , 229600 , 603027 , 232400 , 232600 , 232800 , 201450 , 220150 , 232200 , 162000 , 164050 , 278300 ). (PMID: 17052198 , 17520339 ).

Structure

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

Synonyms

Value	Source
6-Aminopurine	ChEBI
A	ChEBI
Ade	ChEBI
Adenin	ChEBI
Leucon	Kegg
1,6-Dihydro-6-iminopurine	HMDB
1H-Purin-6-amine	HMDB
1H-Purine-6-amine	HMDB
3,6-Dihydro-6-iminopurine	HMDB
6-Amino-1H-purine	HMDB
6-Amino-3H-purine	HMDB
6-Amino-7H-purine	HMDB
6-Amino-9H-purine	HMDB
6-Amino-purine	HMDB
9H-Purin-6-amine	HMDB
9H-Purin-6-yl-amin	HMDB
9H-Purin-6-ylamine	HMDB
9H-Purine-6-amine	HMDB
Adeninimine	HMDB
Vitamin b4	HMDB
Vitamin b 4	HMDB
4, Vitamin b	HMDB
b 4, Vitamin	HMDB

Molecular Formula

C₅H₅N₅

Average Mass

135.1267

Monoisotopic Mass

135.054495185

IUPAC Name

7H-purin-6-amine

Traditional Name

vitamin B4

CAS Registry Number

73-24-5

SMILES

NC1=C2NC=NC2=NC=N1

InChI Identifier

InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)

InChI Key

GFFGJBXGBJISGV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6-aminopurines. These are purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyrimidines

Sub Class

Purines and purine derivatives

Direct Parent

6-aminopurines

Alternative Parents

Substituents

6-aminopurine
Aminopyrimidine
Imidolactam
Pyrimidine
Heteroaromatic compound
Imidazole
Azole
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

6-aminopurines (CHEBI:16708 )
purine nucleobase (CHEBI:16708 )
purines (C00147 )
a ring (ADENINE-RING )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	11.5 g/L	ALOGPS
logP	-0.38	ALOGPS
logP	-0.57	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	10.29	ChemAxon
pKa (Strongest Basic)	3.64	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	80.48 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	38.22 m³·mol⁻¹	ChemAxon
Polarizability	12.29 Å³	ChemAxon
Number of Rings	2	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)	splash10-03di-3490000000-7efe9518c90307a43707	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)	splash10-03di-2690000000-6dc072eb8483a2c38e18	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)	splash10-00di-9350000000-220125189c286547e86c	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (2 TMS)	splash10-03di-4690000000-2d327a6944df53411886	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (1 TMS)	splash10-0006-3920000000-f488e8aa64272a07b3d9	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (3 TMS)	splash10-000i-0329000000-0b012fa483ce8764d2af	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-03di-3490000000-7efe9518c90307a43707	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-03di-2690000000-6dc072eb8483a2c38e18	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-00di-9350000000-220125189c286547e86c	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-03di-4690000000-2d327a6944df53411886	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-0006-3920000000-f488e8aa64272a07b3d9	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-000i-0329000000-0b012fa483ce8764d2af	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-03di-2690000000-534edabc8ab24e32f3f5	2017-09-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a5i-9700000000-e85c2b0bb19cf3401e5a	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative	splash10-0a4i-0900000000-b24b09629456779d96e6	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Negative	splash10-001i-0900000000-80808f34c7497219d349	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) 30V, Negative	splash10-0a5c-6900000000-f6c0abd6d3fca61bd7f7	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-0a4i-0900000000-b24b09629456779d96e6	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-001i-0900000000-80808f34c7497219d349	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-0a5c-6900000000-f6c0abd6d3fca61bd7f7	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , negative	splash10-001i-0900000000-cbe0a995dab473351f43	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , negative	splash10-001i-0900000000-bfc42d662f222a7c16c7	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-0a59-4900000000-099ee82fc2f658e1cd04	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0900000000-c100f5ac716c497996be	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-001i-0900000000-379c5c6ea7b1135677c6	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9000000000-346f2325bf2e66e7a339	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-001i-0900000000-87f60041335919c4a0de	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-014l-9000000000-a71034da1c65738b37bd	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-0a5c-6900000000-f6c0abd6d3fca61bd7f7	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0900000000-090d369100e8edeb5145	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-001i-0900000000-a56b3bd296195086b5d0	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0900000000-a76f7f2350e82c676371	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-053r-0900000000-4213d2fff3cdad674b8e	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-0a59-0900000000-d0f2f3ccc46d430b6c3c	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-0900000000-bf20f302482d1cc4a27d	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-0a59-3900000000-f4155217d6bcdbbcc17f	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-066u-9400000000-ada6d909e20e2184a05b	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-000i-0900000000-95d4894082ada0b24773	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-014i-5900000000-66b1c086d7a666b2d02b	2012-07-24	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-000i-6900000000-39944576233751576a91	2014-09-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)		2012-12-04	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)		2014-09-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50.18 MHz, DMSO-d6, experimental)		2014-09-23	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
1D NMR	¹H NMR Spectrum (1D, 900 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	¹H NMR Spectrum (1D, 1000 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
Lysosome
Nucleus

Biospecimen Locations

All Tissues
Blood
Cerebrospinal Fluid (CSF)
Feces
Placenta
Prostate
Saliva
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
MMDBp0191852	Xanthine dehydrogenase/oxidase	Unknown	P47989	Homo sapiens
MMDBp0192064	S-methyl-5'-thioadenosine phosphorylase	Enzyme	Q13126	Homo sapiens
MMDBp0192104	Adenine phosphoribosyltransferase	Enzyme	P07741	Homo sapiens
MMDBp0192133	Hypoxanthine-guanine phosphoribosyltransferase	Unknown	P00492	Homo sapiens
MMDBp0192623	Peroxisomal trans-2-enoyl-CoA reductase	Enzyme	Q9BY49	Homo sapiens
MMDBp0193861	Equilibrative nucleoside transporter 2	Enzyme	Q14542	Homo sapiens
MMDBp0193895	Equilibrative nucleoside transporter 3	Enzyme	Q9BZD2	Homo sapiens
MMDBp0193933	Purine nucleoside phosphorylase	Enzyme	P00491	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Data Source	Reference
MMDBr0001689	5'-Methylthioadenosine	5-Methylthioribose 1-phosphate	Not Available	VMH; KEGG	30371894
MMDBr0007046	Adenosine	Adenine	Not Available	VMH	30371894
MMDBr0007223	S-Adenosylhomocysteine	Adenine	Not Available	VMH	30371894
MMDBr0007553	Adenosine	Adenine	Not Available	VMH; KEGG	30371894
MMDBr0007554	Deoxyadenosine	Deoxyribose 1-phosphate	Not Available	VMH; KEGG	30371894
MMDBr0007705	S-Adenosylhomocysteine	Adenine	Not Available	VMH	30371894
MMDBr0008086	Adenine	Hypoxanthine	Not Available	VMH; KEGG	30371894
MMDBr0010807	Adenine	Hypoxanthine	Not Available	VMH	30371894

Health Effects and Bioactivity

Health Outcome/Bioactivity	Evidence Type	Host and Biospecimen	Data Source	Reference
Alzheimer's disease	Association	Human Saliva	HMDB	23857558
Frontotemporal dementia	Association	Human Saliva	HMDB	23857558
Meningitis	Association	Human Cerebrospinal Fluid (CSF)	HMDB	12581805
Meningitis	Association	Human Cerebrospinal Fluid (CSF)	HMDB	12581805
Tuberculous meningitis	Association	Human Cerebrospinal Fluid (CSF)	HMDB	12581805
Eosinophilic esophagitis	Association	Human Urine	HMDB	Slae, M., Huynh, H., Wishart, D.S. (2014). Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work)

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota	Parabasalia	1		Microbial culture
Bacteria	Firmicutes	628	Human ; Human feces; Human supragingival plaque; Human stool; Human pleural fluid plaque; Pig ; Human sputum; Human subgingival plaque; Human saliva; Human urine; Human mucosa; Cattle ; Catfish	Microbial culture; Indirect association between microbiota composition and metabolites measured in host biospecimen; Metabolic reconstruction
Bacteria	Proteobacteria	536	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; Cattle ; River trout ; Human subgingival plaque; Chicken ; Turkey ; Sheep ; Lion	Metabolic reconstruction
Bacteria	Actinobacteria	207	Human feces; Human sputum; Human bronchial brush; Human nasopharyngeal swab; Human pleural fluid plaque; Human dental plaque; Human ; Human supragingival plaque; Human mucosa; Human saliva; Human subgingival plaque; Cattle	Metabolic reconstruction
Bacteria	Verrucomicrobia	3	Human ; Human feces	Metabolic reconstruction
Bacteria	Bacteroidetes	192	Human feces; Human appendix biopsy; Human ; Human stool; Human saliva; Human gastric fluid; Human subgingival plaque; Human supragingival plaque; Human urine	Metabolic reconstruction
Bacteria	Synergistetes	5	Human feces	Metabolic reconstruction
Bacteria	Spirochaetes	14	Human feces; Human ; Pig	Metabolic reconstruction
Archaea	Thaumarchaeota	2		Metabolic reconstruction
Bacteria	Fusobacteria	29	Human feces; Human	Metabolic reconstruction
Archaea	Euryarchaeota	8		Metabolic reconstruction
Bacteria	Candidatus melainabacteria	2	Human feces	Metabolic reconstruction
Bacteria	Tenericutes	25	Human feces; Goat ; Human ; Pig	Metabolic reconstruction
Bacteria	Planctomycetes	2	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	2		Metabolic reconstruction
Archaea/Archaea	Crenarchaeota	5		Metabolic reconstruction
Eukaryota/Fungi	Ascomycota	20	Human feces; Human saliva	Unknown
Bacteria	Chloroflexi	7
Eukaryota/Fungi	Basidiomycota	4
Bacteria	Cyanobacteria	34	Human
Bacteria	Acidobacteria	3
Archaea/Archaea	Thaumarchaeota	2		Metabolic reconstruction
Archaea/Archaea	Euryarchaeota	30		Metabolic reconstruction
Bacteria	nah	3
Bacteria	Aquificae	1
Bacteria	Deinococcus-thermus	3
Bacteria	Thermotogae	10
Bacteria	Chlorobi	10

Exposure Sources

Source Type	Activity	Data Source	Reference
Not Available	Neurotoxicity	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 Saliva	Detected and Quantified	1.03	0.73			uM	Adult (>18 years old)	Male	Alzheimer's disease	HMDB	23857558
Human Saliva	Detected and Quantified	0.87	0.78			uM	Adult (>18 years old)	Male	Frontotemporal lobe dementia	HMDB	23857558
Human Saliva	Detected and Quantified	0.37	0.21			uM	Adult (>18 years old)	Both	Lewy body disease	HMDB	23857558
Human Cerebrospinal fluid (csf)	Detected and Quantified	0.5		0	18.0	uM	Children (1-13 years old)	Not Specified	Meningitis	HMDB	12581805
Human Cerebrospinal fluid (csf)	Detected and Quantified	0.96		0	12.0	uM	Children (1-13 years old)	Not Specified	Meningitis	HMDB	12581805
Human Blood	Detected and Quantified	0.5	0.3			uM	Adult (>18 years old)	Both	Solid tumors	HMDB	6736109
Human Cerebrospinal fluid (csf)	Detected and Quantified	0.35		0	23.4	uM	Children (1-13 years old)	Not Specified	Tuberculous meningitis	HMDB	12581805
Human Urine	Detected and Quantified	<0.1				umol/mmol creatinine	Infant (0-1 year old)	Both	Normal	HMDB	30817767
Human Cerebrospinal fluid (csf)	Detected and Quantified			0	0.2	uM	Adult (>18 years old)	Both	Normal	HMDB	6656991
Human Blood	Detected and Quantified	0.3	0.1			uM	Adult (>18 years old)	Both	Normal	HMDB	6656991
Human Saliva	Detected and Quantified	1.15	0.93			uM	Adult (>18 years old)	Female	Normal	HMDB	23857558
Human Urine	Detected and Quantified			13	20	umol/mmol creatinine	Newborn (0-30 days old)	Both	Normal	HMDB	31506554
Human Urine	Detected and Quantified	2.9		1.4	5.1	umol/mmol creatinine	Adult (>18 years old)	Both	Normal	HMDB	24023812
Human Urine	Detected and Quantified	7.163	7.025			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	4.087	1.149			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	6	umol/mmol creatinine	Children (1 - 18 years old)	Both	Normal	HMDB	BC Children's Hospital Biochemical Genetics Lab
Human Blood	Detected and Quantified	0.64	0.15			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	0.65		0.52	0.85	umol/mmol creatinine	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	1.17				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	0.448	0.309			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	1.19	1.25			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 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 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 Feces	Detected but not Quantified						Children (6 - 18 years old)	Not Specified	Normal	HMDB	27609529
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 Urine	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	28157703
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

HMDB0000034

DrugBank ID

DB00173

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

190

PDB ID

Not Available

ChEBI ID

16708

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

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Showing metabocard for Adenine (MMDBc0000008)

MOL for #<Metabolite:0x00007fdb506bbd08>

3D MOL for #<Metabolite:0x00007fdb506bbd08>

3D SDF for #<Metabolite:0x00007fdb506bbd08>

3D-SDF for #<Metabolite:0x00007fdb506bbd08>

PDB for #<Metabolite:0x00007fdb506bbd08>

3D PDB for #<Metabolite:0x00007fdb506bbd08>

SMILES for #<Metabolite:0x00007fdb506bbd08>

INCHI for #<Metabolite:0x00007fdb506bbd08>

Structure for #<Metabolite:0x00007fdb506bbd08>

3D Structure for #<Metabolite:0x00007fdb506bbd08>