NP-MRD: Showing NP-Card for (2r)-4-[({[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-n-[2-({2-[(2-fluoroacetyl)sulfanyl]ethyl}-c-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid (NP0285804)

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Record Information

Version

2.0

Created at

2022-09-09 14:08:04 UTC

Updated at

2022-09-09 14:08:04 UTC

NP-MRD ID

NP0285804

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r)-4-[({[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-n-[2-({2-[(2-fluoroacetyl)sulfanyl]ethyl}-c-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid

Description

Fluoroacetyl-CoA belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain. (2r)-4-[({[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-n-[2-({2-[(2-fluoroacetyl)sulfanyl]ethyl}-c-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid is found in Apis cerana. (2r)-4-[({[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-n-[2-({2-[(2-fluoroacetyl)sulfanyl]ethyl}-c-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid was first documented in 2012 (PMID: 23150553). Based on a literature review a small amount of articles have been published on fluoroacetyl-CoA (PMID: 29453276) (PMID: 24635371) (PMID: 22858315) (PMID: 22769062).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092216082D          

 52 54  0  0  1  0            999 V2000
    7.2130   -4.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0380   -4.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8630   -4.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0380   -3.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3235   -3.5808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3235   -2.7558    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.4985   -2.7558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1485   -2.7558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3235   -1.9308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6090   -1.5183    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.1965   -2.2328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0215   -0.8039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8946   -1.1058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8946   -0.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4264   -0.2039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6414   -0.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0808    1.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2869    1.1237    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9513    1.8773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8959   -9.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6103   -9.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3248   -9.7683    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.0393   -9.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7537   -9.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4682   -9.3558    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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 32 34  1  0  0  0  0
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  2 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
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 38 40  2  0  0  0  0
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 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END

     RDKit          3D

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   -3.8266    0.7954    0.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 67  1  0
 23 68  1  0
 23 69  1  0
 25 70  1  0
 36 76  1  1
 37 77  1  0
 39 78  1  0
 41 79  1  0
 41 80  1  0
 42 81  1  0
 42 82  1  0
 44 83  1  0
 46 84  1  0
 46 85  1  0
 47 86  1  0
 47 87  1  0
 51 88  1  0
 51 89  1  0
M  END


  Mrv1652309092216082D          

 52 54  0  0  1  0            999 V2000
    7.2130   -4.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0380   -4.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8630   -4.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0380   -3.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3235   -3.5808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3235   -2.7558    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.4985   -2.7558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1485   -2.7558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3235   -1.9308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6090   -1.5183    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.1965   -2.2328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0215   -0.8039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8946   -1.1058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8946   -0.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1801    0.1317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4264   -0.2039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8744    0.4092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0539    0.3230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6414   -0.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8344   -0.2200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7482    0.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0808    1.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3271    0.7499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1670    1.9059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9207    2.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881    1.7565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019    0.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    1.1237    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9513    1.8773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0939    0.9521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7070    1.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4916    1.2492    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.2366    0.4646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7465    2.0339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2762    0.9943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0380   -5.6433    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3235   -6.0558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7524   -6.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4669   -5.6433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7524   -6.8808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4669   -7.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4669   -8.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1814   -8.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8959   -8.1183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1814   -9.3558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8959   -9.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6103   -9.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3248   -9.7683    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.0393   -9.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0393   -8.5308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7537   -9.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4682   -9.3558    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 21 27  1  0  0  0  0
 18 27  1  0  0  0  0
 17 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 15 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
  2 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 40 41  1  4  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 45 46  1  4  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0285804

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CF

> <INCHI_IDENTIFIER>
InChI=1S/C23H37FN7O17P3S/c1-23(2,18(35)21(36)27-4-3-13(32)26-5-6-52-14(33)7-24)9-45-51(42,43)48-50(40,41)44-8-12-17(47-49(37,38)39)16(34)22(46-12)31-11-30-15-19(25)28-10-29-20(15)31/h10-12,16-18,22,34-35H,3-9H2,1-2H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/t12-,16-,17-,18+,22-/m1/s1

> <INCHI_KEY>
MXORLDKQFQCTLP-GRFIIANRSA-N

> <FORMULA>
C23H37FN7O17P3S

> <MOLECULAR_WEIGHT>
827.56

> <EXACT_MASS>
827.11635309

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
70.382656927091

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-[2-({2-[(2-fluoroacetyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid

> <JCHEM_LOGP>
-4.171835534779231

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8915709272852848

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8201888990883299

> <JCHEM_PKA_STRONGEST_BASIC>
4.15551692035925

> <JCHEM_POLAR_SURFACE_AREA>
370.61000000000007

> <JCHEM_REFRACTIVITY>
173.26150000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-N-[2-({2-[(2-fluoroacetyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      13.464  -8.994   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.004  -8.994   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.544  -8.994   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.004  -7.454   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      13.671  -6.684   0.000  0.00  0.00           O+0
HETATM    6  P   UNK     0      13.671  -5.144   0.000  0.00  0.00           P+0
HETATM    7  O   UNK     0      12.131  -5.144   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      15.211  -5.144   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      13.671  -3.604   0.000  0.00  0.00           O+0
HETATM   10  P   UNK     0      12.337  -2.834   0.000  0.00  0.00           P+0
HETATM   11  O   UNK     0      11.567  -4.168   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      13.107  -1.501   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      11.003  -2.064   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      11.003  -0.524   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.670   0.246   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.263  -0.381   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       7.232   0.764   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       5.701   0.603   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       4.931  -0.731   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       3.424  -0.411   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       3.263   1.121   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.017   2.026   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       0.611   1.400   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0       2.178   3.558   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       3.585   4.184   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       4.831   3.279   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       4.670   1.747   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.002   2.098   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.376   3.504   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       9.509   1.777   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      10.653   2.808   0.000  0.00  0.00           O+0
HETATM   32  P   UNK     0      12.118   2.332   0.000  0.00  0.00           P+0
HETATM   33  O   UNK     0      11.642   0.867   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      12.593   3.797   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      13.582   1.856   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      15.004 -10.534   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      13.671 -11.304   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      16.338 -11.304   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      17.672 -10.534   0.000  0.00  0.00           O+0
HETATM   40  N   UNK     0      16.338 -12.844   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      17.672 -13.614   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      17.672 -15.154   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      19.005 -15.924   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      20.339 -15.154   0.000  0.00  0.00           O+0
HETATM   45  N   UNK     0      19.005 -17.464   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      20.339 -18.234   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      21.673 -17.464   0.000  0.00  0.00           C+0
HETATM   48  S   UNK     0      23.006 -18.234   0.000  0.00  0.00           S+0
HETATM   49  C   UNK     0      24.340 -17.464   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      24.340 -15.924   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      25.674 -18.234   0.000  0.00  0.00           C+0
HETATM   52  F   UNK     0      27.007 -17.464   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3    4   36                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   30                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   28                                                  
CONECT   18   17   19   27                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   27                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   21   18                                                  
CONECT   28   17   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   15   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32                                                            
CONECT   36    2   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  108    0
END

View in JSmol

Synonyms

Value	Source
Fluoroacetyl-coenzyme A	ChEBI
S-Fluoroacetyl-coenzyme A	ChEBI

Chemical Formula

C₂₃H₃₇FN₇O₁₇P₃S

Average Mass

827.5600 Da

Monoisotopic Mass

827.11635 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CF

InChI Identifier

InChI=1S/C23H37FN7O17P3S/c1-23(2,18(35)21(36)27-4-3-13(32)26-5-6-52-14(33)7-24)9-45-51(42,43)48-50(40,41)44-8-12-17(47-49(37,38)39)16(34)22(46-12)31-11-30-15-19(25)28-10-29-20(15)31/h10-12,16-18,22,34-35H,3-9H2,1-2H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/t12-,16-,17-,18+,22-/m1/s1

InChI Key

MXORLDKQFQCTLP-GRFIIANRSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Apis cerana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Acyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside 3',5'-bisphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside diphosphate
Pentose phosphate
Pentose-5-phosphate
Ribonucleoside 3'-phosphate
Beta amino acid or derivatives
Glycosyl compound
N-glycosyl compound
Pentose monosaccharide
Organic pyrophosphate
6-aminopurine
Monosaccharide phosphate
Purine
Imidazopyrimidine
Aminopyrimidine
Monoalkyl phosphate
Monosaccharide
N-acyl-amine
Pyrimidine
Fatty amide
N-substituted imidazole
Organic phosphoric acid derivative
Alkyl phosphate
Imidolactam
Phosphoric acid ester
Azole
Imidazole
Tetrahydrofuran
Heteroaromatic compound
Amino acid or derivatives
Carbothioic s-ester
Carboxamide group
Thiocarboxylic acid ester
Secondary carboxylic acid amide
Secondary alcohol
Oxacycle
Sulfenyl compound
Carboxylic acid derivative
Organoheterocyclic compound
Thiocarboxylic acid or derivatives
Azacycle
Organooxygen compound
Alkyl fluoride
Alcohol
Organosulfur compound
Organic nitrogen compound
Amine
Organic oxygen compound
Carbonyl group
Primary amine
Alkyl halide
Organopnictogen compound
Organohalogen compound
Hydrocarbon derivative
Organic oxide
Organofluoride
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

haloacyl-CoA (CHEBI:61646 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26332306

KEGG Compound ID

C19775

BioCyc ID

CPD-12716

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

49859653

PDB ID

Not Available

ChEBI ID

61646

Good Scents ID

Not Available

References

General References

Weeks AM, Wang N, Pelton JG, Chang MCY: Entropy drives selective fluorine recognition in the fluoroacetyl-CoA thioesterase from Streptomyces cattleya. Proc Natl Acad Sci U S A. 2018 Mar 6;115(10):E2193-E2201. doi: 10.1073/pnas.1717077115. Epub 2018 Feb 16. [PubMed:29453276 ]
Weeks AM, Keddie NS, Wadoux RD, O'Hagan D, Chang MC: Molecular recognition of fluorine impacts substrate selectivity in the fluoroacetyl-CoA thioesterase FlK. Biochemistry. 2014 Apr 1;53(12):2053-63. doi: 10.1021/bi4015049. Epub 2014 Mar 17. [PubMed:24635371 ]
Weeks AM, Chang MC: Catalytic control of enzymatic fluorine specificity. Proc Natl Acad Sci U S A. 2012 Nov 27;109(48):19667-72. doi: 10.1073/pnas.1212591109. Epub 2012 Nov 12. [PubMed:23150553 ]
Zhao C, Li P, Deng Z, Ou HY, McGlinchey RP, O'Hagan D: Insights into fluorometabolite biosynthesis in Streptomyces cattleya DSM46488 through genome sequence and knockout mutants. Bioorg Chem. 2012 Oct;44:1-7. doi: 10.1016/j.bioorg.2012.06.002. Epub 2012 Jul 16. [PubMed:22858315 ]
Walker MC, Wen M, Weeks AM, Chang MC: Temporal and fluoride control of secondary metabolism regulates cellular organofluorine biosynthesis. ACS Chem Biol. 2012 Sep 21;7(9):1576-85. doi: 10.1021/cb3002057. Epub 2012 Jul 6. [PubMed:22769062 ]
LOTUS database [Link]

Showing NP-Card for (2r)-4-[({[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-n-[2-({2-[(2-fluoroacetyl)sulfanyl]ethyl}-c-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid (NP0285804)

MOL for NP0285804 ((2r)-4-[({[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-n-[2-({2-[(2-fluoroacetyl)sulfanyl]ethyl}-c-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid)

3D MOL for NP0285804 ((2r)-4-[({[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-n-[2-({2-[(2-fluoroacetyl)sulfanyl]ethyl}-c-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid)

3D SDF for NP0285804 ((2r)-4-[({[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-n-[2-({2-[(2-fluoroacetyl)sulfanyl]ethyl}-c-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid)

3D-SDF for NP0285804 ((2r)-4-[({[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-n-[2-({2-[(2-fluoroacetyl)sulfanyl]ethyl}-c-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid)

PDB for NP0285804 ((2r)-4-[({[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-n-[2-({2-[(2-fluoroacetyl)sulfanyl]ethyl}-c-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid)

3D PDB for NP0285804 ((2r)-4-[({[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-n-[2-({2-[(2-fluoroacetyl)sulfanyl]ethyl}-c-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid)

SMILES for NP0285804 ((2r)-4-[({[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-n-[2-({2-[(2-fluoroacetyl)sulfanyl]ethyl}-c-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid)

INCHI for NP0285804 ((2r)-4-[({[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-n-[2-({2-[(2-fluoroacetyl)sulfanyl]ethyl}-c-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid)

Structure for NP0285804 ((2r)-4-[({[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-n-[2-({2-[(2-fluoroacetyl)sulfanyl]ethyl}-c-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid)

3D Structure for NP0285804 ((2r)-4-[({[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-n-[2-({2-[(2-fluoroacetyl)sulfanyl]ethyl}-c-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid)