MiMeDB: Showing metabocard for Triphosphate (MMDBc0029710)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:38:30 UTC

Update Date

2022-08-31 17:13:00 UTC

Metabolite ID

MMDBc0029710

Metabolite Identification

Common Name

Triphosphate

Description

A triphosphate is a salt or ester containing three phosphate groups. It is the ionic form of triphosphoric acid, a condensed form of phosphoric acid. Triphosphate is an intermediate in the biosynthesis of Folate, the metabolism of purine, the metabolism of Porphyrin, the metabolism of Pyrimidine and the metabolism of Thiamine. The cleavage of the high energy triphosphate bonds in ATP (to ADP or AMP) is the central route of generating energy in cells.

Structure

MOL SDF PDB SMILES InChI

HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  O   UNK     0      -3.080  -2.667   0.000  0.00  0.00           O-1
HETATM    2  O   UNK     0      -0.976  -2.104   0.000  0.00  0.00           O-1
HETATM    3  O   UNK     0      -3.644  -0.564   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.080   2.667   0.000  0.00  0.00           O-1
HETATM    5  O   UNK     0       3.644   0.564   0.000  0.00  0.00           O-1
HETATM    6  O   UNK     0       0.976   2.104   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.000  -1.540   0.000  0.00  0.00           O-1
HETATM    8  O   UNK     0      -0.000   1.540   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.540  -0.000   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.540   0.000   0.000  0.00  0.00           O+0
HETATM   11  P   UNK     0      -2.310  -1.334   0.000  0.00  0.00           P+0
HETATM   12  P   UNK     0       2.310   1.334   0.000  0.00  0.00           P+0
HETATM   13  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
CONECT    1   11                                                            
CONECT    2   11                                                            
CONECT    3   11                                                            
CONECT    4   12                                                            
CONECT    5   12                                                            
CONECT    6   12                                                            
CONECT    7   13                                                            
CONECT    8   13                                                            
CONECT    9   11   13                                                       
CONECT   10   12   13                                                       
CONECT   11    1    2    3    9                                             
CONECT   12    4    5    6   10                                             
CONECT   13    7    8    9   10                                             
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

Synonyms

Value	Source
Catena-triphosphate	ChEBI
Inorganic triphosphate	ChEBI
P3O10(5-)	ChEBI
Triphosphate	ChEBI
Tripolyphosphate	ChEBI
Catena-triphosphoric acid	Generator
Inorganic triphosphoric acid	Generator
Triphosphoric acid	Generator
Tripolyphosphoric acid	Generator
Triphosphoric acid(5-)	Generator
Bis(tetraoxidophosphato)dioxidophosphate(5-)	HMDB
Triphoshoric acid	HMDB
Triphosphate(5-)	HMDB

Molecular Formula

O₁₀P₃

Average Mass

252.9153

Monoisotopic Mass

252.870430756

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

14127-68-5

SMILES

[O-]P([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O

InChI Identifier

InChI=1S/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)/p-5

InChI Key

UNXRWKVEANCORM-UHFFFAOYSA-I

Chemical Taxonomy

Description

Belongs to the class of inorganic compounds known as non-metal phosphates. These are inorganic non-metallic compounds containing a phosphate as its largest oxoanion.

Kingdom

Inorganic compounds

Super Class

Homogeneous non-metal compounds

Class

Non-metal oxoanionic compounds

Sub Class

Non-metal phosphates

Direct Parent

Non-metal phosphates

Alternative Parents

Inorganic oxides

Substituents

Non-metal phosphate
Inorganic oxide

Molecular Framework

Not Available

External Descriptors

phosphorus oxoanion (CHEBI:18036 )
triphosphate ion (CHEBI:18036 )
a polyphosphate (P3I )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
logP	-1.9	ChemAxon
pKa (Strongest Acidic)	0.89	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	184.97 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	30.79 m³·mol⁻¹	ChemAxon
Polarizability	13.05 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0090000000-478a1522b6f1c7db6ecd	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0gx1-0950000000-f1a40612eb27cf02a55b	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f7k-9610000000-474b7b5d46f6fa6cf99a	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0090000000-27c5bc6408fd64b4ee06	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udl-3190000000-d2b3033b9852614f2f1c	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000t-9300000000-e3e43e3b1241d7b56acb	2016-09-14	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Data Source	Reference
MMDBr0000451	Cob(I)alamin	Adenosylcobalamin	methylmalonic aciduria (cobalamin deficiency) cblA type	VMH	12438653 14633777 6313022
MMDBr0002032	Dihydroneopterin triphosphate	Dyspropterin	Not Available	VMH; KEGG	30371894
MMDBr0002033	Dihydroneopterin triphosphate	Dyspropterin	6-pyruvoyltetrahydropterin synthase	VMH	10727395
MMDBr0006909	Cobinamide	Adenosyl cobinamide	Not Available	VMH	30371894
MMDBr0006910	Cob(I)alamin	Adenosylcobalamin	Not Available	VMH	30371894
MMDBr0006919	Cob(I)yrinate a,c diamide	Adenosyl cobyrinate diamide	Not Available	VMH	30371894
MMDBr0007924	dGTP	Deoxyguanosine	Not Available	VMH	30371894
MMDBr0010894	D-Glucose	Glucose 6-phosphate	Not Available	VMH	30371894

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	230	Human feces; Human sputum; Human unknown; Human ; Human pleural fluid plaque; Pig ; Human dental plaque; Human nasal swab; Human feces; pleural fluid plaque; bal; Human stool	Unknown; Metabolic reconstruction
Bacteria	Actinobacteria	123	Human feces; Human pleural fluid plaque; Human dental plaque; Human sputum; Human ; Human nasopharyngeal swab; Human supragingival plaque; Human mucosa; Human subgingival plaque; Human saliva; Cattle	Metabolic reconstruction
Bacteria	Firmicutes	370	Human feces; Human ; Pig ; Human stool; Human subgingival plaque; Cattle ; Human pleural fluid plaque; Human saliva	Metabolic reconstruction
Bacteria	Bacteroidetes	116	Human feces; Human ; Human gastric fluid; Human saliva; Human subgingival plaque; Human supragingival plaque; Human stool; Human appendix biopsy; Human urine	Metabolic reconstruction
Bacteria	Spirochaetes	1	Human feces	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria	Fusobacteria	19	Human feces; Human	Metabolic reconstruction
Bacteria	Synergistetes	3	Human feces	Metabolic reconstruction
Archaea	Euryarchaeota	5		Metabolic reconstruction
Bacteria	Planctomycetes	1	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction
Bacteria	Tenericutes	4	Human feces	Metabolic reconstruction
Bacteria	Verrucomicrobia	1	Human ; Human feces	Metabolic reconstruction
Bacteria	Aquificae	1
Archaea/Archaea	Euryarchaeota	6		Metabolic reconstruction
Bacteria	nah	1
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023159

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3440921

PDB ID

Not Available

ChEBI ID

18036

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Thony B, Auerbach G, Blau N: Tetrahydrobiopterin biosynthesis, regeneration and functions. Biochem J. 2000 Apr 1;347 Pt 1:1-16. [PubMed:10727395 ]
Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]
Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]
Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for Triphosphate (MMDBc0029710)

MOL for #<Metabolite:0x00007fdb70280cc8>

3D MOL for #<Metabolite:0x00007fdb70280cc8>

3D SDF for #<Metabolite:0x00007fdb70280cc8>

3D-SDF for #<Metabolite:0x00007fdb70280cc8>

PDB for #<Metabolite:0x00007fdb70280cc8>

3D PDB for #<Metabolite:0x00007fdb70280cc8>

SMILES for #<Metabolite:0x00007fdb70280cc8>

INCHI for #<Metabolite:0x00007fdb70280cc8>

Structure for #<Metabolite:0x00007fdb70280cc8>

3D Structure for #<Metabolite:0x00007fdb70280cc8>