3'-dephospho-CoA (CHEBI:15468)

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CHEBI:15468 - 3'-dephospho-CoA

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ChEBI Name	3'-dephospho-CoA

ChEBI ID	CHEBI:15468

Definition	An adenosine 5'-phosphate that is coenzyme A in which the phosphate group at position 3' has been replaced by a hydrogen atom. It is an intermediate metabolite in pantothenate and CoA biosynthesis.

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

Secondary ChEBI IDs	CHEBI:41614, CHEBI:11793, CHEBI:14124, CHEBI:23642, CHEBI:4436

Supplier Information	ZINC000008215691

Download	Molfile XML SDF

more structures >>

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The Resolver thinks Mol

COD - Ideal conformer

Mrv1927 06082116033D

starting HoverWatcher_5

Time for openFile(COD - Ideal conformer

Mrv1927 06082116033D

79 81 0 0 0 0 999 V2000

3.9590 1.4830 -9.3330 N 0 0 0 0 0 0 0 0 0 0 0 0

2.7100 1.2730 -9.7100 C 0 0 0 0 0 0 0 0 0 0 0 0

1.7770 0.8730 -8.8720 N 0 0 0 0 0 0 0 0 0 0 0 0

2.0640 0.6570 -7.5920 C 0 0 0 0 0 0 0 0 0 0 0 0

3.3770 0.8720 -7.1400 C 0 0 0 0 0 0 0 0 0 0 0 0

4.3380 1.2980 -8.0730 C 0 0 0 0 0 0 0 0 0 0 0 0

5.6480 1.5200 -7.6880 N 0 0 0 0 0 0 0 0 0 0 0 0

3.3950 0.5890 -5.8160 N 0 0 0 0 0 0 0 0 0 0 0 0

2.2040 0.2280 -5.4340 C 0 0 0 0 0 0 0 0 0 0 0 0

1.3460 0.2570 -6.4930 N 0 0 0 0 0 0 0 0 0 0 0 0

-0.0780 -0.0820 -6.4640 C 0 0 1 0 0 0 0 0 0 0 0 0

-0.2820 -1.6080 -6.6430 C 0 0 2 0 0 0 0 0 0 0 0 0

-0.3270 -1.9570 -8.0280 O 0 0 0 0 0 0 0 0 0 0 0 0

-1.6630 -1.8310 -5.9720 C 0 0 2 0 0 0 0 0 0 0 0 0

-2.6980 -1.8670 -6.9560 O 0 0 0 0 0 0 0 0 0 0 0 0

-1.8300 -0.6100 -5.0460 C 0 0 2 0 0 0 0 0 0 0 0 0

-0.6370 0.1820 -5.1600 O 0 0 0 0 0 0 0 0 0 0 0 0

-2.0110 -1.0750 -3.6000 C 0 0 2 0 0 0 0 0 0 0 0 0

-2.1580 0.0630 -2.7490 O 0 0 0 0 0 0 0 0 0 0 0 0

-2.3430 -0.4960 -1.2510 P 0 0 1 0 0 5 0 0 0 0 0 0

-3.6510 -1.4320 -1.1850 O 0 0 0 0 0 0 0 0 0 0 0 0

-1.1510 -1.2860 -0.8690 O 0 0 0 0 0 0 0 0 0 0 0 0

-2.5160 0.7390 -0.2330 O 0 0 0 0 0 0 0 0 0 0 0 0

-2.6950 0.1100 1.2370 P 0 0 1 0 0 5 0 0 0 0 0 0

-3.9970 -0.8360 1.2610 O 0 0 0 0 0 0 0 0 0 0 0 0

-1.4980 -0.6890 1.5800 O 0 0 0 0 0 0 0 0 0 0 0 0

-2.8740 1.2960 2.3100 O 0 0 0 0 0 0 0 0 0 0 0 0

-3.0270 0.6770 3.5890 C 0 0 2 0 0 0 0 0 0 0 0 0

-3.2020 1.7550 4.6600 C 0 0 1 0 0 0 0 0 0 0 0 0

-1.9700 2.6620 4.6770 C 0 0 0 0 0 0 0 0 0 0 0 0

-4.4450 2.5900 4.3450 C 0 0 0 0 0 0 0 0 0 0 0 0

-3.3670 1.0920 6.0290 C 0 0 1 0 0 0 0 0 0 0 0 0

-4.5900 0.3540 6.0570 O 0 0 0 0 0 0 0 0 0 0 0 0

-2.2110 0.1580 6.2760 C 0 0 0 0 0 0 0 0 0 0 0 0

-2.3870 -1.0410 6.2630 O 0 0 0 0 0 0 0 0 0 0 0 0

-0.9800 0.6550 6.5120 N 0 0 0 0 0 0 0 0 0 0 0 0

0.1260 -0.2490 6.8330 C 0 0 1 0 0 0 0 0 0 0 0 0

1.4020 0.5650 7.0540 C 0 0 1 0 0 0 0 0 0 0 0 0

2.5410 -0.3650 7.3830 C 0 0 0 0 0 0 0 0 0 0 0 0

2.3500 -1.5610 7.4360 O 0 0 0 0 0 0 0 0 0 0 0 0

3.7710 0.1320 7.6190 N 0 0 0 0 0 0 0 0 0 0 0 0

4.8780 -0.7720 7.9400 C 0 0 1 0 0 0 0 0 0 0 0 0

6.1540 0.0410 8.1610 C 0 0 1 0 0 0 0 0 0 0 0 0

7.5250 -1.0780 8.5580 S 0 0 0 0 0 0 0 0 0 0 0 0

2.4450 1.4360 -10.7440 H 0 0 0 0 0 0 0 0 0 0 0 0

6.3020 1.8150 -8.3410 H 0 0 0 0 0 0 0 0 0 0 0 0

5.9130 1.3820 -6.7650 H 0 0 0 0 0 0 0 0 0 0 0 0

1.9350 -0.0530 -4.4260 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.6180 0.4700 -7.2330 H 0 0 0 0 0 0 0 0 0 0 0 0

0.4970 -2.1680 -6.1270 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.4560 -2.9150 -8.0700 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.6590 -2.7530 -5.3900 H 0 0 0 0 0 0 0 0 0 0 0 0

-2.5040 -2.6140 -7.5380 H 0 0 0 0 0 0 0 0 0 0 0 0

-2.6950 -0.0250 -5.3580 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.1370 -1.6490 -3.2910 H 0 0 0 0 0 0 0 0 0 0 0 0

-2.9010 -1.7000 -3.5270 H 0 0 0 0 0 0 0 0 0 0 0 0

-4.4030 -0.8800 -1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0

-4.7530 -0.2770 1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0

-2.1410 0.0830 3.8130 H 0 0 0 0 0 0 0 0 0 0 0 0

-3.9050 0.0310 3.5760 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.0720 2.0530 4.7780 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.9230 3.2280 3.7470 H 0 0 0 0 0 0 0 0 0 0 0 0

-2.0380 3.3510 5.5190 H 0 0 0 0 0 0 0 0 0 0 0 0

-5.3310 1.9570 4.3990 H 0 0 0 0 0 0 0 0 0 0 0 0

-4.5330 3.4000 5.0690 H 0 0 0 0 0 0 0 0 0 0 0 0

-4.3580 3.0070 3.3420 H 0 0 0 0 0 0 0 0 0 0 0 0

-3.3870 1.8590 6.8040 H 0 0 0 0 0 0 0 0 0 0 0 0

-4.5310 -0.3100 5.3580 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.8280 1.6120 6.4700 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.1110 -0.8060 7.7390 H 0 0 0 0 0 0 0 0 0 0 0 0

0.2770 -0.9440 6.0070 H 0 0 0 0 0 0 0 0 0 0 0 0

1.6390 1.1220 6.1480 H 0 0 0 0 0 0 0 0 0 0 0 0

1.2510 1.2600 7.8790 H 0 0 0 0 0 0 0 0 0 0 0 0

3.9230 1.0890 7.5770 H 0 0 0 0 0 0 0 0 0 0 0 0

4.6410 -1.3290 8.8460 H 0 0 0 0 0 0 0 0 0 0 0 0

5.0290 -1.4680 7.1140 H 0 0 0 0 0 0 0 0 0 0 0 0

6.3910 0.5990 7.2550 H 0 0 0 0 0 0 0 0 0 0 0 0

6.0030 0.7370 8.9860 H 0 0 0 0 0 0 0 0 0 0 0 0

8.5190 -0.1850 8.7090 H 0 0 0 0 0 0 0 0 0 0 0 0

1 2 2 0 0 0 0

1 6 1 0 0 0 0

2 3 1 0 0 0 0

2 45 1 0 0 0 0

3 4 2 0 0 0 0

4 5 1 0 0 0 0

4 10 1 0 0 0 0

5 6 2 0 0 0 0

5 8 1 0 0 0 0

6 7 1 0 0 0 0

7 46 1 0 0 0 0

7 47 1 0 0 0 0

8 9 2 0 0 0 0

9 10 1 0 0 0 0

9 48 1 0 0 0 0

10 11 1 0 0 0 0

11 12 1 0 0 0 0

11 17 1 0 0 0 0

11 49 1 6 0 0 0

12 13 1 0 0 0 0

12 14 1 0 0 0 0

12 50 1 1 0 0 0

13 51 1 0 0 0 0

14 15 1 0 0 0 0

14 16 1 0 0 0 0

14 52 1 1 0 0 0

15 53 1 0 0 0 0

16 17 1 0 0 0 0

16 18 1 0 0 0 0

16 54 1 6 0 0 0

18 19 1 0 0 0 0

18 55 1 0 0 0 0

18 56 1 0 0 0 0

20 19 1 6 0 0 0

20 21 1 0 0 0 0

20 22 2 0 0 0 0

20 23 1 0 0 0 0

21 57 1 0 0 0 0

24 23 1 6 0 0 0

24 25 1 0 0 0 0

24 26 2 0 0 0 0

24 27 1 0 0 0 0

25 58 1 0 0 0 0

27 28 1 0 0 0 0

28 29 1 0 0 0 0

28 59 1 0 0 0 0

28 60 1 0 0 0 0

29 30 1 0 0 0 0

29 31 1 0 0 0 0

29 32 1 0 0 0 0

30 61 1 0 0 0 0

30 62 1 0 0 0 0

30 63 1 0 0 0 0

31 64 1 0 0 0 0

31 65 1 0 0 0 0

31 66 1 0 0 0 0

32 33 1 0 0 0 0

32 34 1 0 0 0 0

32 67 1 1 0 0 0

33 68 1 0 0 0 0

34 35 2 0 0 0 0

34 36 1 0 0 0 0

36 37 1 0 0 0 0

36 69 1 0 0 0 0

37 38 1 0 0 0 0

37 70 1 0 0 0 0

37 71 1 0 0 0 0

38 39 1 0 0 0 0

38 72 1 0 0 0 0

38 73 1 0 0 0 0

39 40 2 0 0 0 0

39 41 1 0 0 0 0

41 42 1 0 0 0 0

41 74 1 0 0 0 0

42 43 1 0 0 0 0

42 75 1 0 0 0 0

42 76 1 0 0 0 0

43 44 1 0 0 0 0

43 77 1 0 0 0 0

43 78 1 0 0 0 0

44 79 1 0 0 0 0

M END): 23 ms

reading 79 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

79 atoms created

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

Script completed

Jmol script terminated

Molfile expand

Formula

C21H35N7O13P2S

Net Charge

Average Mass

687.550

Monoisotopic Mass

687.14888

InChI

InChI=1S/C21H35N7O13P2S/c1-21(2,16(32)19(33)24-4-3-12(29)23-5-6-44)8-39-43(36,37)41-42(34,35)38-7-11-14(30)15(31)20(40-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-32,44H,3-8H2,1-2H3,(H,23,29)(H,24,33)(H,34,35)(H,36,37)(H2,22,25,26)/t11-,14-,15-,16+,20-/m1/s1

InChIKey

KDTSHFARGAKYJN-IBOSZNHHSA-N

SMILES

CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCS

Metabolite of Species	Details
Mus musculus (NCBI:txid10090)	Source: BioModels - MODEL1507180067 See: PubMed
Mus musculus (NCBI:txid10090)	From MetaboLights See: MetaboLights Study
Brassica napus (NCBI:txid3708)	From MetaboLights See: MetaboLights Study
Escherichia coli (NCBI:txid562)	See: DOI
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).

View more via ChEBI Ontology

ChEBI Ontology
Outgoing	3'-dephospho-CoA (CHEBI:15468) has functional parent coenzyme A (CHEBI:15346) 3'-dephospho-CoA (CHEBI:15468) has role Escherichia coli metabolite (CHEBI:76971) 3'-dephospho-CoA (CHEBI:15468) has role human metabolite (CHEBI:77746) 3'-dephospho-CoA (CHEBI:15468) has role mouse metabolite (CHEBI:75771) 3'-dephospho-CoA (CHEBI:15468) is a adenosine 5'-phosphate (CHEBI:37096) 3'-dephospho-CoA (CHEBI:15468) is conjugate acid of 3'-dephospho-CoA(2−) (CHEBI:57328)

Incoming	3'-dephospho-CoA(2−) (CHEBI:57328) is conjugate base of 3'-dephospho-CoA (CHEBI:15468)

IUPAC Name

adenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}

Synonyms	Sources
dephospho coenzyme A	PDBeChem
Dephospho-CoA	KEGG COMPOUND
Dephosphocoenzyme A	KEGG COMPOUND

Manual Xrefs	Databases
C00007257	KNApSAcK
C00882	KEGG COMPOUND
COD	PDBeChem
DB03170	DrugBank
ECMDB01373	ECMDB
FDB022585	FooDB
HMDB0001373	HMDB
LMFA07050315	LIPID MAPS
YMDB00664	YMDB
View more database links

Registry Number	Type	Source
3633-59-8	CAS Registry Number	ChemIDplus

Citations	Types	Sources
10205156	PubMed citation	Europe PMC
11052675	PubMed citation	Europe PMC
15526298	PubMed citation	Europe PMC
19876400	PubMed citation	Europe PMC
21264299	PubMed citation	Europe PMC
21904046	PubMed citation	Europe PMC
24817720	PubMed citation	Europe PMC
25449315	PubMed citation	Europe PMC
27383794	PubMed citation	Europe PMC
28648615	PubMed citation	Europe PMC
30018019	PubMed citation	Europe PMC
31337720	PubMed citation	Europe PMC
4880	PubMed citation	Europe PMC

Last Modified

08 June 2021

CHEBI:15468 - 3'-dephospho-CoA

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