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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2006-08-24 12:46:15 UTC

Update Date

2023-02-21 17:17:04 UTC

HMDB ID

HMDB0004816

Secondary Accession Numbers

HMDB04816

Metabolite Identification

Common Name

FAPy-adenine

Description

Fapy-adenine is an oxidized DNA base. Oxidized nucleosides are biochemical markers for tumors, aging, and neurodegenerative diseases (PMID 15116424 ). Oxidative stress damage to DNA bases may contribute to neuronal loss in Alzheimer's disease (AD). Increased levels were observed in parietal, temporal, occipital, and frontal lobe, superior temporal gyrus, and hippocampus areas of the brain in patients with AD. (PMID 9109533 ).

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4,6-Diamino-5-(formylamino)pyrimidine	ChEBI
4,6-Diamino-5-N-formamidopyrimidine	ChEBI
4,6-Diamino-5-pyrimidinylformamide	ChEBI
FAPY	ChEBI
Fapyade	ChEBI
4,6-diamino-5-Formamidopyrimidine	HMDB
N-(4,6-diamino-5-Pyrimidinyl)-formamide	HMDB
N-(4,6-diamino-5-Pyrimidinyl)formamide	HMDB
FAPy-adenine	ChEBI

Chemical Formula

C₅H₇N₅O

Average Molecular Weight

153.142

Monoisotopic Molecular Weight

153.065059871

IUPAC Name

N-(4,6-diaminopyrimidin-5-yl)formamide

Traditional Name

N-(4,6-diaminopyrimidin-5-yl)formamide

CAS Registry Number

5122-36-1

SMILES

NC1=NC=NC(N)=C1NC=O

InChI Identifier

InChI=1S/C5H7N5O/c6-4-3(10-2-11)5(7)9-1-8-4/h1-2H,(H,10,11)(H4,6,7,8,9)

InChI Key

MVYUVUOSXNYQLL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminopyrimidines and derivatives. These are organic compounds containing an amino group attached to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Aminopyrimidines and derivatives

Alternative Parents

Substituents

Aminopyrimidine
Hydropyrimidine
Imidolactam
Heteroaromatic compound
Carboximidic acid
Carboximidic acid derivative
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Azacycle
Primary amine
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Amine
Organopnictogen compound
Organic nitrogen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

aminopyrimidine (CHEBI:27983 )
formamidopyrimidine (CHEBI:27983 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0004816)

Excreta

Biofluid or Excreta

Urine (PMID: 15116424)

Source

Endogenous

Endogenous (HMDB: HMDB0004816)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	224 - 226 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	8.67 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-1.2	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	11.93	ChemAxon
pKa (Strongest Basic)	6.91	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	106.92 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	43.12 m³·mol⁻¹	ChemAxon
Polarizability	13.85 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	132.295	31661259
DarkChem	[M-H]-	131.216	31661259
DeepCCS	[M+H]+	131.546	30932474
DeepCCS	[M-H]-	129.053	30932474
DeepCCS	[M-2H]-	165.568	30932474
DeepCCS	[M+Na]+	140.529	30932474
AllCCS	[M+H]+	134.4	32859911
AllCCS	[M+H-H2O]+	130.0	32859911
AllCCS	[M+NH4]+	138.5	32859911
AllCCS	[M+Na]+	139.7	32859911
AllCCS	[M-H]-	127.9	32859911
AllCCS	[M+Na-2H]-	129.2	32859911
AllCCS	[M+HCOO]-	130.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
FAPy-adenine	NC1=NC=NC(N)=C1NC=O	2685.5	Standard polar	33892256
FAPy-adenine	NC1=NC=NC(N)=C1NC=O	1758.7	Standard non polar	33892256
FAPy-adenine	NC1=NC=NC(N)=C1NC=O	1827.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
FAPy-adenine,1TMS,isomer #1	C[Si](C)(C)NC1=NC=NC(N)=C1NC=O	1976.1	Semi standard non polar	33892256
FAPy-adenine,1TMS,isomer #1	C[Si](C)(C)NC1=NC=NC(N)=C1NC=O	1769.4	Standard non polar	33892256
FAPy-adenine,1TMS,isomer #1	C[Si](C)(C)NC1=NC=NC(N)=C1NC=O	3436.3	Standard polar	33892256
FAPy-adenine,1TMS,isomer #2	C[Si](C)(C)N(C=O)C1=C(N)N=CN=C1N	1857.7	Semi standard non polar	33892256
FAPy-adenine,1TMS,isomer #2	C[Si](C)(C)N(C=O)C1=C(N)N=CN=C1N	1781.3	Standard non polar	33892256
FAPy-adenine,1TMS,isomer #2	C[Si](C)(C)N(C=O)C1=C(N)N=CN=C1N	3052.3	Standard polar	33892256
FAPy-adenine,2TMS,isomer #1	C[Si](C)(C)NC1=NC=NC(N[Si](C)(C)C)=C1NC=O	1999.0	Semi standard non polar	33892256
FAPy-adenine,2TMS,isomer #1	C[Si](C)(C)NC1=NC=NC(N[Si](C)(C)C)=C1NC=O	1849.6	Standard non polar	33892256
FAPy-adenine,2TMS,isomer #1	C[Si](C)(C)NC1=NC=NC(N[Si](C)(C)C)=C1NC=O	3353.2	Standard polar	33892256
FAPy-adenine,2TMS,isomer #2	C[Si](C)(C)N(C1=NC=NC(N)=C1NC=O)[Si](C)(C)C	1945.1	Semi standard non polar	33892256
FAPy-adenine,2TMS,isomer #2	C[Si](C)(C)N(C1=NC=NC(N)=C1NC=O)[Si](C)(C)C	1835.4	Standard non polar	33892256
FAPy-adenine,2TMS,isomer #2	C[Si](C)(C)N(C1=NC=NC(N)=C1NC=O)[Si](C)(C)C	3299.6	Standard polar	33892256
FAPy-adenine,2TMS,isomer #3	C[Si](C)(C)NC1=NC=NC(N)=C1N(C=O)[Si](C)(C)C	1862.1	Semi standard non polar	33892256
FAPy-adenine,2TMS,isomer #3	C[Si](C)(C)NC1=NC=NC(N)=C1N(C=O)[Si](C)(C)C	1871.4	Standard non polar	33892256
FAPy-adenine,2TMS,isomer #3	C[Si](C)(C)NC1=NC=NC(N)=C1N(C=O)[Si](C)(C)C	2843.9	Standard polar	33892256
FAPy-adenine,3TMS,isomer #1	C[Si](C)(C)NC1=NC=NC(N([Si](C)(C)C)[Si](C)(C)C)=C1NC=O	2017.3	Semi standard non polar	33892256
FAPy-adenine,3TMS,isomer #1	C[Si](C)(C)NC1=NC=NC(N([Si](C)(C)C)[Si](C)(C)C)=C1NC=O	1892.5	Standard non polar	33892256
FAPy-adenine,3TMS,isomer #1	C[Si](C)(C)NC1=NC=NC(N([Si](C)(C)C)[Si](C)(C)C)=C1NC=O	3060.3	Standard polar	33892256
FAPy-adenine,3TMS,isomer #2	C[Si](C)(C)NC1=NC=NC(N[Si](C)(C)C)=C1N(C=O)[Si](C)(C)C	1940.3	Semi standard non polar	33892256
FAPy-adenine,3TMS,isomer #2	C[Si](C)(C)NC1=NC=NC(N[Si](C)(C)C)=C1N(C=O)[Si](C)(C)C	1918.3	Standard non polar	33892256
FAPy-adenine,3TMS,isomer #2	C[Si](C)(C)NC1=NC=NC(N[Si](C)(C)C)=C1N(C=O)[Si](C)(C)C	2806.9	Standard polar	33892256
FAPy-adenine,3TMS,isomer #3	C[Si](C)(C)N(C=O)C1=C(N)N=CN=C1N([Si](C)(C)C)[Si](C)(C)C	1827.3	Semi standard non polar	33892256
FAPy-adenine,3TMS,isomer #3	C[Si](C)(C)N(C=O)C1=C(N)N=CN=C1N([Si](C)(C)C)[Si](C)(C)C	1966.3	Standard non polar	33892256
FAPy-adenine,3TMS,isomer #3	C[Si](C)(C)N(C=O)C1=C(N)N=CN=C1N([Si](C)(C)C)[Si](C)(C)C	2677.0	Standard polar	33892256
FAPy-adenine,4TMS,isomer #1	C[Si](C)(C)N(C1=C(NC=O)C(N([Si](C)(C)C)[Si](C)(C)C)=NC=N1)[Si](C)(C)C	2083.2	Semi standard non polar	33892256
FAPy-adenine,4TMS,isomer #1	C[Si](C)(C)N(C1=C(NC=O)C(N([Si](C)(C)C)[Si](C)(C)C)=NC=N1)[Si](C)(C)C	1973.8	Standard non polar	33892256
FAPy-adenine,4TMS,isomer #1	C[Si](C)(C)N(C1=C(NC=O)C(N([Si](C)(C)C)[Si](C)(C)C)=NC=N1)[Si](C)(C)C	2700.9	Standard polar	33892256
FAPy-adenine,4TMS,isomer #2	C[Si](C)(C)NC1=NC=NC(N([Si](C)(C)C)[Si](C)(C)C)=C1N(C=O)[Si](C)(C)C	1981.3	Semi standard non polar	33892256
FAPy-adenine,4TMS,isomer #2	C[Si](C)(C)NC1=NC=NC(N([Si](C)(C)C)[Si](C)(C)C)=C1N(C=O)[Si](C)(C)C	1980.2	Standard non polar	33892256
FAPy-adenine,4TMS,isomer #2	C[Si](C)(C)NC1=NC=NC(N([Si](C)(C)C)[Si](C)(C)C)=C1N(C=O)[Si](C)(C)C	2509.5	Standard polar	33892256
FAPy-adenine,5TMS,isomer #1	C[Si](C)(C)N(C=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C1N([Si](C)(C)C)[Si](C)(C)C	2004.6	Semi standard non polar	33892256
FAPy-adenine,5TMS,isomer #1	C[Si](C)(C)N(C=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C1N([Si](C)(C)C)[Si](C)(C)C	2077.9	Standard non polar	33892256
FAPy-adenine,5TMS,isomer #1	C[Si](C)(C)N(C=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C1N([Si](C)(C)C)[Si](C)(C)C	2250.0	Standard polar	33892256
FAPy-adenine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC=NC(N)=C1NC=O	2195.6	Semi standard non polar	33892256
FAPy-adenine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC=NC(N)=C1NC=O	1927.3	Standard non polar	33892256
FAPy-adenine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC=NC(N)=C1NC=O	3519.3	Standard polar	33892256
FAPy-adenine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C=O)C1=C(N)N=CN=C1N	2087.8	Semi standard non polar	33892256
FAPy-adenine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C=O)C1=C(N)N=CN=C1N	1922.0	Standard non polar	33892256
FAPy-adenine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C=O)C1=C(N)N=CN=C1N	3154.5	Standard polar	33892256
FAPy-adenine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC=NC(N[Si](C)(C)C(C)(C)C)=C1NC=O	2417.8	Semi standard non polar	33892256
FAPy-adenine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC=NC(N[Si](C)(C)C(C)(C)C)=C1NC=O	2233.0	Standard non polar	33892256
FAPy-adenine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC=NC(N[Si](C)(C)C(C)(C)C)=C1NC=O	3340.5	Standard polar	33892256
FAPy-adenine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=NC=NC(N)=C1NC=O)[Si](C)(C)C(C)(C)C	2383.2	Semi standard non polar	33892256
FAPy-adenine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=NC=NC(N)=C1NC=O)[Si](C)(C)C(C)(C)C	2221.1	Standard non polar	33892256
FAPy-adenine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=NC=NC(N)=C1NC=O)[Si](C)(C)C(C)(C)C	3282.3	Standard polar	33892256
FAPy-adenine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC=NC(N)=C1N(C=O)[Si](C)(C)C(C)(C)C	2293.4	Semi standard non polar	33892256
FAPy-adenine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC=NC(N)=C1N(C=O)[Si](C)(C)C(C)(C)C	2194.7	Standard non polar	33892256
FAPy-adenine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC=NC(N)=C1N(C=O)[Si](C)(C)C(C)(C)C	2980.9	Standard polar	33892256
FAPy-adenine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1NC=O	2603.0	Semi standard non polar	33892256
FAPy-adenine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1NC=O	2496.8	Standard non polar	33892256
FAPy-adenine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1NC=O	3145.7	Standard polar	33892256
FAPy-adenine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC=NC(N[Si](C)(C)C(C)(C)C)=C1N(C=O)[Si](C)(C)C(C)(C)C	2525.7	Semi standard non polar	33892256
FAPy-adenine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC=NC(N[Si](C)(C)C(C)(C)C)=C1N(C=O)[Si](C)(C)C(C)(C)C	2436.0	Standard non polar	33892256
FAPy-adenine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC=NC(N[Si](C)(C)C(C)(C)C)=C1N(C=O)[Si](C)(C)C(C)(C)C	2951.3	Standard polar	33892256
FAPy-adenine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C=O)C1=C(N)N=CN=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2435.2	Semi standard non polar	33892256
FAPy-adenine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C=O)C1=C(N)N=CN=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2539.7	Standard non polar	33892256
FAPy-adenine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C=O)C1=C(N)N=CN=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2859.0	Standard polar	33892256
FAPy-adenine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=C(NC=O)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC=N1)[Si](C)(C)C(C)(C)C	2774.6	Semi standard non polar	33892256
FAPy-adenine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=C(NC=O)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC=N1)[Si](C)(C)C(C)(C)C	2797.7	Standard non polar	33892256
FAPy-adenine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=C(NC=O)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC=N1)[Si](C)(C)C(C)(C)C	2927.1	Standard polar	33892256
FAPy-adenine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1N(C=O)[Si](C)(C)C(C)(C)C	2696.7	Semi standard non polar	33892256
FAPy-adenine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1N(C=O)[Si](C)(C)C(C)(C)C	2740.5	Standard non polar	33892256
FAPy-adenine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1N(C=O)[Si](C)(C)C(C)(C)C	2819.5	Standard polar	33892256
FAPy-adenine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C=O)C1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2862.3	Semi standard non polar	33892256
FAPy-adenine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C=O)C1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3015.5	Standard non polar	33892256
FAPy-adenine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C=O)C1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2697.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - FAPy-adenine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ufr-1900000000-45bbdffd7c63dc2ad058	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - FAPy-adenine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - FAPy-adenine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - FAPy-adenine Quattro_QQQ 10V, Positive-QTOF (Annotated)	splash10-0udi-0900000000-4a0fc6b79756178bf145	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - FAPy-adenine Quattro_QQQ 25V, Positive-QTOF (Annotated)	splash10-003r-7900000000-5f7889690f5f7e2e158d	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - FAPy-adenine Quattro_QQQ 40V, Positive-QTOF (Annotated)	splash10-01c0-9200000000-6b9e38b9344f72ce9a62	2012-07-25	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - FAPy-adenine 10V, Positive-QTOF	splash10-0fb9-0900000000-f723c3b9131de0382018	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - FAPy-adenine 20V, Positive-QTOF	splash10-0fb9-0900000000-dfe529e454eefc110bb5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - FAPy-adenine 40V, Positive-QTOF	splash10-0a7i-9200000000-e3877564447431d51b02	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - FAPy-adenine 10V, Negative-QTOF	splash10-0uk9-0900000000-bfbcfbf97f3ee4f1b946	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - FAPy-adenine 20V, Negative-QTOF	splash10-00di-5900000000-ea9395e164592cd53db7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - FAPy-adenine 40V, Negative-QTOF	splash10-001i-9200000000-917c8ef3e8355522c9be	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - FAPy-adenine 10V, Negative-QTOF	splash10-0udi-0900000000-579f8cfa98157e86579b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - FAPy-adenine 20V, Negative-QTOF	splash10-00di-8900000000-5fc19051eb7a15eae604	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - FAPy-adenine 40V, Negative-QTOF	splash10-014l-9100000000-6b7dbdc22a69be604577	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - FAPy-adenine 10V, Positive-QTOF	splash10-0ufr-0900000000-54c72405f715c3a46de3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - FAPy-adenine 20V, Positive-QTOF	splash10-004i-0900000000-5f8d22cdeb6a826c7293	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - FAPy-adenine 40V, Positive-QTOF	splash10-0a4i-9100000000-730118722927c47c11bc	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Experimental 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)	2021-10-10	Wishart Lab	View Spectrum
Experimental 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)	2021-10-10	Wishart Lab	View Spectrum
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	2012-12-05	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Detected and Quantified	0.31 (0.22-0.4) umol/mmol creatinine	Adult (>18 years old)	Both	Normal	15116424	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023426

KNApSAcK ID

Not Available

Chemspider ID

102870

KEGG Compound ID

C06502

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

7080

PubChem Compound

114926

PDB ID

Not Available

ChEBI ID

27983

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Haley, C. A. C.; Maitland, P. Organic reactions in aqueous solution at room temperature. I. The influence of pH on condensations involving the linking of carbon to nitrogen and of carbon to carbon. Journal of the Chemical Society (1951), 3155-74.

Material Safety Data Sheet (MSDS)

Not Available

General References

Lee SH, Jung BH, Kim SY, Chung BC: A rapid and sensitive method for quantitation of nucleosides in human urine using liquid chromatography/mass spectrometry with direct urine injection. Rapid Commun Mass Spectrom. 2004;18(9):973-7. [PubMed:15116424 ]
Lyras L, Cairns NJ, Jenner A, Jenner P, Halliwell B: An assessment of oxidative damage to proteins, lipids, and DNA in brain from patients with Alzheimer's disease. J Neurochem. 1997 May;68(5):2061-9. [PubMed:9109533 ]

Showing metabocard for FAPy-adenine (HMDB0004816)

MOL for HMDB0004816 (FAPy-adenine)

3D MOL for HMDB0004816 (FAPy-adenine)

3D SDF for HMDB0004816 (FAPy-adenine)

3D-SDF for HMDB0004816 (FAPy-adenine)

PDB for HMDB0004816 (FAPy-adenine)

3D PDB for HMDB0004816 (FAPy-adenine)

SMILES for HMDB0004816 (FAPy-adenine)

INCHI for HMDB0004816 (FAPy-adenine)

Structure for HMDB0004816 (FAPy-adenine)

3D Structure for HMDB0004816 (FAPy-adenine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra