ITP (CHEBI:16039)

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CHEBI:16039 - ITP

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ChEBI Name	ITP

ChEBI ID	CHEBI:16039

Definition	The inosine phosphate that has a triphosphate group at the 5'-position. It is an intermediate in the metabolism of purine.

Stars	This entity has been manually annotated by the ChEBI Team.

Secondary ChEBI IDs	CHEBI:43508, CHEBI:5851, CHEBI:13374, CHEBI:19272

Supplier Information	ChemicalBook:CB91236032, eMolecules:13745944, ZINC000011888589

Download	Molfile XML SDF

more structures >>

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Mrv0541 08271415203D

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Mrv0541 08271415203D

46 48 0 0 0 0 999 V2000

-6.2240 -1.8170 0.0210 P 0 0 2 0 0 0 0 0 0 0 0 0

-5.4170 -2.1300 -1.1790 O 0 0 0 0 0 0 0 0 0 0 0 0

-6.7700 -3.1850 0.6720 O 0 0 0 0 0 0 0 0 0 0 0 0

-7.4700 -0.8870 -0.3970 O 0 0 0 0 0 0 0 0 0 0 0 0

-4.4880 0.0800 0.2810 P 0 0 1 0 0 0 0 0 0 0 0 0

-4.0410 -0.4800 -1.0140 O 0 0 0 0 0 0 0 0 0 0 0 0

-5.4340 1.3550 0.0170 O 0 0 0 0 0 0 0 0 0 0 0 0

-5.3110 -1.0400 1.0950 O 0 0 0 0 0 0 0 0 0 0 0 0

-2.2280 1.3270 0.1370 P 0 0 1 0 0 0 0 0 0 0 0 0

-2.2120 0.6470 -1.1770 O 0 0 0 0 0 0 0 0 0 0 0 0

-2.7600 2.8360 -0.0460 O 0 0 0 0 0 0 0 0 0 0 0 0

-3.2040 0.5330 1.1410 O 0 0 0 0 0 0 0 0 0 0 0 0

4.1760 -0.4030 0.0510 N 0 0 0 0 0 0 0 0 0 0 0 0

3.6120 -1.4490 -0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0

4.4850 -2.4020 -0.7710 N 0 0 0 0 0 0 0 0 0 0 0 0

5.6630 -2.0290 -0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0

6.9240 -2.6280 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0

7.1590 -3.8670 -0.5740 O 0 0 0 0 0 0 0 0 0 0 0 0

7.8810 -1.9530 0.5450 N 0 0 0 0 0 0 0 0 0 0 0 0

7.6620 -0.7450 1.0310 C 0 0 0 0 0 0 0 0 0 0 0 0

6.4960 -0.1430 0.9280 N 0 0 0 0 0 0 0 0 0 0 0 0

5.4800 -0.7390 0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0

7.4710 -3.7500 -1.4820 H 0 0 0 0 0 0 0 0 0 0 0 0

8.4700 -0.2320 1.5320 H 0 0 0 0 0 0 0 0 0 0 0 0

2.5900 -1.4830 -0.9650 H 0 0 0 0 0 0 0 0 0 0 0 0

-2.7540 3.2430 0.8310 H 0 0 0 0 0 0 0 0 0 0 0 0

-5.7020 1.6890 0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0

-7.3110 -3.6190 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0

-7.9690 -0.7070 0.4120 H 0 0 0 0 0 0 0 0 0 0 0 0

3.2670 4.4610 -1.0400 H 0 0 0 0 0 0 0 0 0 0 0 0

4.9340 3.4790 -0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.7380 1.3540 0.7460 O 0 0 0 0 0 0 0 0 0 0 0 0

0.1000 1.9640 -0.2380 C 0 0 2 0 0 0 0 0 0 0 0 0

1.5380 2.0200 0.2800 C 0 0 1 0 0 0 0 0 0 0 0 0

2.0790 0.6850 0.4110 O 0 0 0 0 0 0 0 0 0 0 0 0

2.4600 2.7180 -0.7440 C 0 0 1 0 0 0 0 0 0 0 0 0

2.6620 4.0860 -0.3850 O 0 0 0 0 0 0 0 0 0 0 0 0

3.7870 1.9330 -0.6560 C 0 0 1 0 0 0 0 0 0 0 0 0

4.8510 2.7920 -0.2430 O 0 0 0 0 0 0 0 0 0 0 0 0

3.5140 0.8520 0.4130 C 0 0 2 0 0 0 0 0 0 0 0 0

-0.2540 2.9750 -0.4400 H 0 0 0 0 0 0 0 0 0 0 0 0

0.0670 1.3780 -1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0

1.5750 2.5400 1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0

2.0390 2.6470 -1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0

4.0220 1.4710 -1.6150 H 0 0 0 0 0 0 0 0 0 0 0 0

3.8540 1.1910 1.3910 H 0 0 0 0 0 0 0 0 0 0 0 0

1 2 2 0 0 0 0

1 3 1 0 0 0 0

1 4 1 0 0 0 0

1 8 1 0 0 0 0

3 28 1 0 0 0 0

4 29 1 0 0 0 0

5 6 2 0 0 0 0

5 7 1 0 0 0 0

5 8 1 0 0 0 0

5 12 1 0 0 0 0

7 27 1 0 0 0 0

9 10 2 0 0 0 0

9 11 1 0 0 0 0

9 12 1 0 0 0 0

9 32 1 0 0 0 0

11 26 1 0 0 0 0

13 14 4 0 0 0 0

13 22 4 0 0 0 0

14 15 4 0 0 0 0

14 25 1 0 0 0 0

15 16 4 0 0 0 0

16 17 4 0 0 0 0

16 22 4 0 0 0 0

17 18 1 0 0 0 0

17 19 4 0 0 0 0

18 23 1 0 0 0 0

19 20 4 0 0 0 0

20 21 4 0 0 0 0

20 24 1 0 0 0 0

21 22 4 0 0 0 0

32 33 1 0 0 0 0

33 34 1 0 0 0 0

33 41 1 0 0 0 0

33 42 1 0 0 0 0

34 35 1 0 0 0 0

34 36 1 0 0 0 0

34 43 1 0 0 0 0

35 40 1 0 0 0 0

36 37 1 0 0 0 0

36 38 1 0 0 0 0

36 44 1 0 0 0 0

37 30 1 0 0 0 0

38 39 1 0 0 0 0

38 40 1 0 0 0 0

38 45 1 0 0 0 0

39 31 1 0 0 0 0

40 13 1 0 0 0 0

40 46 1 0 0 0 0

M END): 21 ms

reading 46 atoms

ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false

1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them.

Default Van der Waals type for model set to Babel

46 atoms created

ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation

Script completed

Jmol script terminated

Molfile expand

Formulae

C10H15N4O14P3
C10H15N4O14P3

Net Charge

Average Mass

508.16580

Monoisotopic Mass

507.97976

InChI

InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

InChIKey

HAEJPQIATWHALX-KQYNXXCUSA-N

SMILES

O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O

Metabolite of Species	Details
Mus musculus (NCBI:txid10090)	Source: BioModels - MODEL1507180067 See: PubMed
Mus musculus (NCBI:txid10090)	See: PubMed
Escherichia coli (NCBI:txid562)	See: PubMed
Homo sapiens (NCBI:txid9606)	See: PubMed

Roles Classification
Biological Role(s):	Escherichia coli metabolite Any bacterial metabolite produced during a metabolic reaction in Escherichia coli. human metabolite Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens). mouse metabolite Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus). (via nucleoside 5'-triphoshate )

View more via ChEBI Ontology

ChEBI Ontology
Outgoing	ITP (CHEBI:16039) has role Escherichia coli metabolite (CHEBI:76971) ITP (CHEBI:16039) has role human metabolite (CHEBI:77746) ITP (CHEBI:16039) has role mouse metabolite (CHEBI:75771) ITP (CHEBI:16039) is a inosine phosphate (CHEBI:24843) ITP (CHEBI:16039) is a purine ribonucleoside 5'-triphosphate (CHEBI:37045) ITP (CHEBI:16039) is conjugate acid of ITP(3−) (CHEBI:57614) ITP (CHEBI:16039) is conjugate acid of ITP(4−) (CHEBI:61402)

Incoming	ethyl-ITP (CHEBI:62907) has functional parent ITP (CHEBI:16039) ITP(3−) (CHEBI:57614) is conjugate base of ITP (CHEBI:16039) ITP(4−) (CHEBI:61402) is conjugate base of ITP (CHEBI:16039)

IUPAC Name

inosine 5'-(tetrahydrogen triphosphate)

Synonyms	Sources
2'-inosine-5'-triphosphate	ChEBI
Inosine 5'-triphosphate	KEGG COMPOUND
Inosine triphosphate	KEGG COMPOUND
Inosine tripolyphosphate	KEGG COMPOUND
ITP	KEGG COMPOUND
O^5'-(tetrahydroxytriphosphoryl)inosine	ChEBI

Manual Xrefs	Databases
C00081	KEGG COMPOUND
ECMDB00189	ECMDB
HMDB0000189	HMDB
ITP	MetaCyc
ITT	PDBeChem
YMDB00559	YMDB
View more database links

Registry Numbers	Types	Sources
132-06-9	CAS Registry Number	KEGG COMPOUND
600524	Reaxys Registry Number	Reaxys

Citations

Last Modified

27 January 2016

CHEBI:16039 - ITP

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