dCTP (CHEBI:16311)

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CHEBI:16311 - dCTP

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ChEBI Name	dCTP

ChEBI ID	CHEBI:16311

Definition	A 2'-deoxycytidine phosphate having cytosine as the nucleobase.

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

Secondary ChEBI IDs	CHEBI:19243, CHEBI:41805, CHEBI:10494, CHEBI:14072

Supplier Information	ChemicalBook:CB8175809, eMolecules:474268

Download	Molfile XML SDF

more structures >>

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The Resolver thinks Mol

DCP - Ideal conformer

Mrv1927 07272110063D

starting HoverWatcher_5

Time for openFile(DCP - Ideal conformer

Mrv1927 07272110063D

44 45 0 0 0 0 999 V2000

0.3030 0.6270 -5.1690 N 0 0 0 0 0 0 0 0 0 0 0 0

0.7940 -0.6180 -5.0380 C 0 0 0 0 0 0 0 0 0 0 0 0

1.8570 -1.0150 -5.7350 N 0 0 0 0 0 0 0 0 0 0 0 0

2.4600 -0.1890 -6.5790 C 0 0 0 0 0 0 0 0 0 0 0 0

1.9740 1.1240 -6.7360 C 0 0 0 0 0 0 0 0 0 0 0 0

0.8890 1.5110 -6.0250 C 0 0 0 0 0 0 0 0 0 0 0 0

0.2570 -1.3970 -4.2670 O 0 0 0 0 0 0 0 0 0 0 0 0

3.5580 -0.6100 -7.2930 N 0 0 0 0 0 0 0 0 0 0 0 0

-0.8670 1.0340 -4.3890 C 0 0 1 0 0 0 0 0 0 0 0 0

-2.0640 0.1240 -4.7250 C 0 0 1 0 0 0 0 0 0 0 0 0

-2.4580 -0.5010 -3.3650 C 0 0 1 0 0 0 0 0 0 0 0 0

-1.8370 0.4970 -2.3560 C 0 0 2 0 0 0 0 0 0 0 0 0

-0.5950 0.8870 -2.9850 O 0 0 0 0 0 0 0 0 0 0 0 0

-3.8790 -0.5540 -3.2210 O 0 0 0 0 0 0 0 0 0 0 0 0

-1.5730 -0.1870 -1.0130 C 0 0 1 0 0 0 0 0 0 0 0 0

-1.0000 0.7530 -0.1030 O 0 0 0 0 0 0 0 0 0 0 0 0

-0.7500 -0.0300 1.2800 P 0 0 1 0 0 5 0 0 0 0 0 0

-2.0390 -0.5430 1.7960 O 0 0 0 0 0 0 0 0 0 0 0 0

0.2540 -1.2620 1.0250 O 0 0 0 0 0 0 0 0 0 0 0 0

-0.1030 0.9750 2.3580 O 0 0 0 0 0 0 0 0 0 0 0 0

0.1180 0.1290 3.7090 P 0 0 1 0 0 5 0 0 0 0 0 0

-1.1830 -0.3860 4.1880 O 0 0 0 0 0 0 0 0 0 0 0 0

1.1090 -1.1040 3.4130 O 0 0 0 0 0 0 0 0 0 0 0 0

0.7660 1.0790 4.8360 O 0 0 0 0 0 0 0 0 0 0 0 0

0.9600 0.1730 6.1530 P 0 0 1 0 0 5 0 0 0 0 0 0

1.8570 -0.9610 5.8430 O 0 0 0 0 0 0 0 0 0 0 0 0

1.6080 1.0640 7.3270 O 0 0 0 0 0 0 0 0 0 0 0 0

-0.4700 -0.3880 6.6330 O 0 0 0 0 0 0 0 0 0 0 0 0

2.4540 1.8090 -7.4200 H 0 0 0 0 0 0 0 0 0 0 0 0

0.4940 2.5110 -6.1310 H 0 0 0 0 0 0 0 0 0 0 0 0

3.8930 -1.5130 -7.1800 H 0 0 0 0 0 0 0 0 0 0 0 0

3.9950 -0.0050 -7.9130 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.1180 2.0720 -4.6110 H 0 0 0 0 0 0 0 0 0 0 0 0

-2.8890 0.7110 -5.1280 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.7670 -0.6520 -5.4300 H 0 0 0 0 0 0 0 0 0 0 0 0

-2.0200 -1.4930 -3.2510 H 0 0 0 0 0 0 0 0 0 0 0 0

-2.4860 1.3620 -2.2230 H 0 0 0 0 0 0 0 0 0 0 0 0

-4.2110 -1.1180 -3.9330 H 0 0 0 0 0 0 0 0 0 0 0 0

-2.5110 -0.5620 -0.6060 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.8820 -1.0180 -1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0

1.0790 -0.8850 0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0

1.9430 -0.7250 3.1050 H 0 0 0 0 0 0 0 0 0 0 0 0

1.7060 0.4860 8.0950 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.0230 0.3810 6.8240 H 0 0 0 0 0 0 0 0 0 0 0 0

1 2 1 0 0 0 0

1 6 1 0 0 0 0

1 9 1 0 0 0 0

2 3 1 0 0 0 0

2 7 2 0 0 0 0

3 4 2 0 0 0 0

4 5 1 0 0 0 0

4 8 1 0 0 0 0

5 6 2 0 0 0 0

5 29 1 0 0 0 0

6 30 1 0 0 0 0

8 31 1 0 0 0 0

8 32 1 0 0 0 0

9 10 1 0 0 0 0

9 13 1 0 0 0 0

9 33 1 1 0 0 0

10 11 1 0 0 0 0

10 34 1 0 0 0 0

10 35 1 0 0 0 0

11 12 1 0 0 0 0

11 14 1 0 0 0 0

11 36 1 1 0 0 0

12 13 1 0 0 0 0

12 15 1 0 0 0 0

12 37 1 1 0 0 0

14 38 1 0 0 0 0

15 16 1 0 0 0 0

15 39 1 0 0 0 0

15 40 1 0 0 0 0

17 16 1 6 0 0 0

17 18 2 0 0 0 0

17 19 1 0 0 0 0

17 20 1 0 0 0 0

19 41 1 0 0 0 0

21 20 1 6 0 0 0

21 22 2 0 0 0 0

21 23 1 0 0 0 0

21 24 1 0 0 0 0

23 42 1 0 0 0 0

24 25 1 0 0 0 0

25 26 2 0 0 0 0

25 27 1 0 0 0 0

25 28 1 0 0 0 0

27 43 1 0 0 0 0

28 44 1 0 0 0 0

M END): 27 ms

reading 44 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

44 atoms created

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

Script completed

Jmol script terminated

Molfile expand

Wikipedia	License
Acetaldehyde (IUPAC systematic name ethanal) is an organic chemical compound with the formula CH3CH=O, sometimes abbreviated as MeCH=O. It is a colorless liquid or gas, boiling near room temperature. It is one of the most important aldehydes, occurring widely in nature and being produced on a large scale in industry. Acetaldehyde occurs naturally in coffee, bread, and ripe fruit, and is produced by plants. It is also produced by the partial oxidation of ethanol by the liver enzyme alcohol dehydrogenase and is a contributing cause of hangover after alcohol consumption. Pathways of exposure include air, water, land, or groundwater, as well as drink and smoke. Consumption of disulfiram inhibits acetaldehyde dehydrogenase, the enzyme responsible for the metabolism of acetaldehyde, thereby causing it to build up in the body. The International Agency for Research on Cancer (IARC) has listed acetaldehyde as a Group 1 carcinogen. Acetaldehyde is "one of the most frequently found air toxins with cancer risk greater than one in a million".
Read full article at Wikipedia

Formula

C9H16N3O13P3

Net Charge

Average Mass

467.156

Monoisotopic Mass

466.98960

InChI

InChI=1S/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1

InChIKey

RGWHQCVHVJXOKC-SHYZEUOFSA-N

SMILES

NC1=NC(=O)N(C=C1)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1

Metabolite of Species	Details
Mus musculus (NCBI:txid10090)	Source: BioModels - MODEL1507180067 See: PubMed
Escherichia coli (NCBI:txid562)	See: PubMed
Escherichia coli (NCBI:txid562)	Found in whole organism (UBERON:0000468). From MetaboLights See: MetaboLights Study
Homo sapiens (NCBI:txid9606)	See: DOI
Homo sapiens (NCBI:txid9606)	Found in blood (UBERON:0000178). 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	dCTP (CHEBI:16311) has role Escherichia coli metabolite (CHEBI:76971) dCTP (CHEBI:16311) has role human metabolite (CHEBI:77746) dCTP (CHEBI:16311) has role mouse metabolite (CHEBI:75771) dCTP (CHEBI:16311) is a 2'-deoxycytidine phosphate (CHEBI:37092) dCTP (CHEBI:16311) is a pyrimidine 2'-deoxyribonucleoside 5'-triphosphate (CHEBI:37043) dCTP (CHEBI:16311) is conjugate acid of dCTP(3−) (CHEBI:57724)

Incoming	5-iododeoxycytidine triphosphate (CHEBI:86351) has functional parent dCTP (CHEBI:16311) dCTP(3−) (CHEBI:57724) is conjugate base of dCTP (CHEBI:16311)

IUPAC Name

2'-deoxycytidine 5'-(tetrahydrogen triphosphate)

Synonyms	Sources
2'-deoxy-CTP	ChEBI
2'-deoxycytidine 5'-triphosphate	KEGG COMPOUND
2'-deoxycytidine triphosphate	ChEBI
dCTP	KEGG COMPOUND
deoxy-CTP	HMDB
deoxycytidine 5'-triphosphate	KEGG COMPOUND
deoxycytidine triphosphate	KEGG COMPOUND
deoxycytidine-triphosphate	HMDB

Manual Xrefs	Databases
58601	ChemSpider
C00458	KEGG COMPOUND
DB03258	DrugBank
DCP	PDBeChem
Deoxycytidine_triphosphate	Wikipedia
FDB022359	FooDB
HMDB0000998	HMDB
View more database links

Registry Number	Type	Source
2056-98-6	CAS Registry Number	ChemIDplus

Citations	Types	Sources
11200258	PubMed citation	Europe PMC
15787173	PubMed citation	Europe PMC
15935150	PubMed citation	Europe PMC
16061253	PubMed citation	Europe PMC
16061997	PubMed citation	Europe PMC
16120835	PubMed citation	Europe PMC
19328748	PubMed citation	Europe PMC
22212996	PubMed citation	Europe PMC
29989586	PubMed citation	Europe PMC
31377845	PubMed citation	Europe PMC
32800127	PubMed citation	Europe PMC
32926292	PubMed citation	Europe PMC
34110794	PubMed citation	Europe PMC
6601514	PubMed citation	Europe PMC
761229	PubMed citation	Europe PMC
7877593	PubMed citation	Europe PMC

Last Modified

27 July 2021

CHEBI:16311 - dCTP

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