Showing Compound ATP (FDB030683)

Record Information

Version

1.0

Creation date

2015-05-07 19:47:50 UTC

Update date

2024-11-29 22:28:11 UTC

Primary ID

FDB030683

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

ATP

Description

Adenosine triphosphate, also known as H4ATP or adephos, belongs to the class of organic compounds known as purine ribonucleoside triphosphates. These are purine ribobucleotides with a triphosphate group linked to the ribose moiety. An adenosine 5'-phosphate in which the 5'-phosphate is a triphosphate group. Adenosine triphosphate is a drug which is used for nutritional supplementation, also for treating dietary shortage or imbalance. Adenosine triphosphate is a strong basic compound (based on its pKa). Adenosine triphosphate exists in all living species, ranging from bacteria to humans. In humans, adenosine triphosphate is involved in azathioprine action pathway. Outside of the human body, Adenosine triphosphate is found, on average, in the highest concentration within beers. Adenosine triphosphate has also been detected, but not quantified in, several different foods, such as natal plums, cabbages, quinoa, redcurrants, and sesames. This could make adenosine triphosphate a potential biomarker for the consumption of these foods. Adenosine triphosphate is a potentially toxic compound.

CAS Number

56-65-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
5'-(Tetrahydrogen triphosphate) adenosine	HMDB
5'-ATP	HMDB
5’-ATP	HMDB
Adenosine 5'-triphosphate	ChEBI
Adenosine 5'-triphosphorate	HMDB
Adenosine 5'-triphosphoric acid	Generator
Adenosine 5’-triphosphate	HMDB
Adenosine 5’-triphosphoric acid	HMDB
Adenosine triphosphate	HMDB
Adenosine triphosphoric acid	Generator

Showing 1 to 10 of 32 entries

Predicted Properties

Property	Value	Source
Water Solubility	4.49 g/L	ALOGPS
logP	-0.84	ALOGPS
logP	-5.8	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	0.9	ChemAxon
pKa (Strongest Basic)	4.01	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	279.13 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	95.81 m³·mol⁻¹	ChemAxon
Polarizability	38.92 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Chemical Formula

C10H16N5O13P3

IUPAC name

({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

InChI Identifier

InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

InChI Key

ZKHQWZAMYRWXGA-KQYNXXCUSA-N

Isomeric SMILES

NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O

Average Molecular Weight

507.181

Monoisotopic Molecular Weight

506.995745159

Classification

Description

Belongs to the class of organic compounds known as purine ribonucleoside triphosphates. These are purine ribobucleotides with a triphosphate group linked to the ribose moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine ribonucleotides

Direct Parent

Purine ribonucleoside triphosphates

Alternative Parents

Substituents

Purine ribonucleoside triphosphate
Purine ribonucleoside monophosphate
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Pentose monosaccharide
Imidazopyrimidine
Purine
Aminopyrimidine
Monoalkyl phosphate
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Phosphoric acid ester
Imidolactam
Alkyl phosphate
Pyrimidine
Azole
Tetrahydrofuran
Imidazole
Heteroaromatic compound
Secondary alcohol
1,2-diol
Organoheterocyclic compound
Azacycle
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Amine
Primary amine
Organic oxygen compound
Alcohol
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

adenosine 5'-phosphate (CHEBI:15422 )
purine ribonucleoside 5'-triphosphate (CHEBI:15422 )
Ribonucleotides (C00002 )
Coenzymes (C00002 )

Ontology

Physiological effect

Health effect:

Health condition:

Nervous system disorders:

Stroke

Disposition

Source:

Endogenous

Biological location:

Role

Biological role:

Trace element

Industrial application:

Pharmaceutical industry:

Pharmaceutical

Food and nutrition:

Nutritional supplement

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	ATP, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-004j-9785600000-9d385d54b8bf3d01c79a	Spectrum
Predicted GC-MS	ATP, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0f7a-2129514000-9059f6c87291f92b0cb5	Spectrum
Predicted GC-MS	ATP, TMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	ATP, TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	ATP, TMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	ATP, TMS_1_4, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	ATP, TMS_1_5, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	ATP, TMS_1_6, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	ATP, TMS_2_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	ATP, TMS_2_3, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	ATP, TMS_2_4, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	ATP, TMS_2_5, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	ATP, TMS_2_6, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	ATP, TMS_2_7, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	ATP, TMS_2_8, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	ATP, TMS_2_9, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	ATP, TMS_2_10, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	ATP, TMS_2_11, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	ATP, TMS_2_12, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	ATP, TMS_2_13, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	ATP, TMS_2_14, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	ATP, TMS_2_15, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	ATP, TMS_2_16, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	ATP, TMS_2_17, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	ATP, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientific ) , Negative	splash10-0a4i-0131190000-316dbdca27f38ad8ee57	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientific ) , Negative	splash10-004i-0000900000-f5ffc4694dfd302fd52d	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientific ) , Negative	splash10-0a4i-0000900000-e9a09b9360491c310280	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-004i-0000900000-f5ffc4694dfd302fd52d	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-0a4i-0000900000-e9a09b9360491c310280	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - n/a 35V, positive	splash10-03di-0003900000-82c389314f7350fab875	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 14V, positive	splash10-0a4i-0100190000-922e5f751812c8bd89bc	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 20V, positive	splash10-000i-0901420000-44d898eb6218dc6e081f	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 30V, positive	splash10-000i-0900100000-b93a7d45ee103ceb59b6	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 40V, positive	splash10-000i-0900000000-296ded2a98ed98f22450	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 50V, positive	splash10-000i-0900000000-9349def51790b33b6323	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 66V, positive	splash10-000i-1900000000-049985fb880827a0d9a4	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 82V, positive	splash10-000i-1900000000-1d79fc72baa703a816cf	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 97V, positive	splash10-000i-2900000000-136ea397740616434de7	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 112V, positive	splash10-014r-4900000000-e53bae9d9851c94179c8	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 133V, positive	splash10-014i-9700000000-76dacfdda05972956c70	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 154V, positive	splash10-014i-9200000000-4ca00afb7e2831eedaa2	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 184V, positive	splash10-014i-9000000000-7208de8d2446aa0799e2	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - n/a 35V, positive	splash10-03di-0002900000-39bf04fe36582d191561	2020-07-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0911310000-f883981fb555288ec858	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0900000000-8ed3fe63c389ec26b73f	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-1900000000-96bc47060403ae952c30	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a59-0830290000-0774525fed54afda165a	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-3930000000-a285e09b97437217cb03	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9300000000-7648d24e56aa73a5feb0	2016-09-12	View Spectrum

NMR

Type	Description	View
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, H₂O, experimental)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, experimental)	Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	Spectrum

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

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Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

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Name	SMPDB Link	KEGG Link
Metabolism and Physiological Effects of 3-Deoxyglucosone	SMP0125516	Not Available
Metabolism and Physiological Effects of 4-Hydroxyhippuric Acid	SMP0125537	Not Available
Metabolism and Physiological Effects of Hippuric Acid	SMP0123209	Not Available
Metabolism and Physiological Effects of Homocysteine	SMP0123280	Not Available
Metabolism and Physiological Effects of N-alpha-Acetyl-L-arginine	SMP0125530	Not Available
Metabolism and Physiological Effects of N-Formyl-L-Methionine	SMP0126765	Not Available
Metabolism and Physiological Effects of Orotic acid	SMP0124870	Not Available
Metabolism and Physiological Effects of Phenylacetylglutamine	SMP0123208	Not Available
Metabolism and Physiological Effects of S-Adenosylhomocysteine	SMP0127690	Not Available
Metabolism and Physiological Effects of Uridine	SMP0124871	Not Available