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-(formylsulfanyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid (NP0295689)

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Record Information

Version

2.0

Created at

2022-09-10 04:49:31 UTC

Updated at

2022-09-10 04:49:32 UTC

NP-MRD ID

NP0295689

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-(formylsulfanyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid

Description

Formyl-CoA, also known as formyl-coenzyme A, belongs to the class of organic compounds known as coenzyme a and derivatives. These are derivative of vitamin B5 containing a 4'-phosphopantetheine moiety attached to a diphospho-adenosine. An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of formic acid. Formyl-CoA is a strong basic compound (based on its pKa). Formyl-CoA may be a unique E. Coli metabolite. (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-(formylsulfanyl)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-(formylsulfanyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid was first documented in 1997 (PMID: 9166898). In humans, formyl-CoA is involved in oxidation of branched-chain fatty acids (PMID: 10379198) (PMID: 10709654) (PMID: 11330072).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 10211212352D          

 55 57  0  0  0  0            999 V2000
   -1.7347   14.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097   15.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502   14.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5357   15.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3936   15.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1081   14.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3235   15.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0366   15.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4948   13.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8542   12.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5370   14.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0379   15.2177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9647   15.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1599   12.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3436   14.9402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7916   15.5532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6077   14.8052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.9136   12.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0737   13.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1068   15.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9311   14.2257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3222   15.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9998   11.3240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6791   14.8052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213   14.8052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5810   12.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7411   13.7854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4062   12.1444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2667   13.4720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2515   15.2177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.1641   15.0264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077   13.9802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7980   16.2992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7369   17.4643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4820   14.9157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3070   16.3447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8781   14.9157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531   16.3447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6090   15.2177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7511   15.2177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1242   14.3972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9631   16.3602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1800   16.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3500   16.9123    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8945   15.6302    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   15.6302    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.8226   15.2177    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3603   15.9771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6393   15.7104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3667   16.2604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077   15.6302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7550   14.1825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
 12  7  1  1  0  0  0
 13  3  1  0  0  0  0
 16 12  1  0  0  0  0
 16 15  1  0  0  0  0
 18 14  2  0  0  0  0
 19 14  1  0  0  0  0
 20 17  1  0  0  0  0
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 22  1  1  0  0  0  0
 22  2  1  0  0  0  0
 22  8  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  1  0  0  0  0
 24  5  1  4  0  0  0
 24 13  2  0  0  0  0
 25  4  1  4  0  0  0
 25 20  2  0  0  0  0
 26  9  2  0  0  0  0
 26 18  1  0  0  0  0
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 27 19  2  0  0  0  0
 28 10  2  0  0  0  0
 28 14  1  0  0  0  0
 29 10  1  0  0  0  0
 29 19  1  0  0  0  0
 21 29  1  1  0  0  0
 30 11  2  0  0  0  0
 31 13  1  0  0  0  0
 15 32  1  6  0  0  0
 17 33  1  1  0  0  0
 34 20  1  0  0  0  0
 42  7  1  0  0  0  0
 43  8  1  0  0  0  0
 44 12  1  0  0  0  0
 44 21  1  0  0  0  0
 16 45  1  6  0  0  0
 47 35  1  0  0  0  0
 47 36  1  0  0  0  0
 47 37  2  0  0  0  0
 47 45  1  0  0  0  0
 48 38  1  0  0  0  0
 48 39  2  0  0  0  0
 48 42  1  0  0  0  0
 48 46  1  0  0  0  0
 49 40  1  0  0  0  0
 49 41  2  0  0  0  0
 49 43  1  0  0  0  0
 49 46  1  0  0  0  0
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 50 11  1  0  0  0  0
 12 51  1  6  0  0  0
 15 52  1  1  0  0  0
 16 53  1  1  0  0  0
 17 54  1  1  0  0  0
 21 55  1  6  0  0  0
M  END

     RDKit          3D

 86 88  0  0  0  0  0  0  0  0999 V2000
    3.0811    2.3796    0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382    1.1062   -0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9915    0.0595    2.6707 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1698    1.1944    1.8642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6001    0.4276    1.4897 P   0  0  2  0  0  5  0  0  0  0  0  0
   -3.6003    0.8879    2.5792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4689   -1.2107    1.6061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1901    1.0103    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6237   -0.0941   -0.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9229   -0.4648   -0.0790 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8951    0.4641    0.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9001   -0.3682    0.8559 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9956    0.5292    0.8486 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8133    1.7522    1.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.5389    1.9054    0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6094    2.3615   -0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6109    2.1381   -2.3764 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3636    1.1462   -0.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2940    2.0778   -1.6224 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4761   -0.2541    1.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5353   -1.9661    0.9733 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.9147   -1.6798   -0.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5407   -2.5429   -1.4380 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 51  1  0
  1 52  1  0
  1 53  1  0
  3 54  1  0
  3 55  1  0
  3 56  1  0
  4 57  1  0
  4 58  1  0
  8 59  1  0
 12 60  1  0
 14 61  1  0
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 15 63  1  1
 17 64  1  1
 19 65  1  0
 23 66  1  0
 23 67  1  0
 25 68  1  0
 28 69  1  6
 29 70  1  0
 30 71  1  6
 34 72  1  0
 35 73  1  0
M  END


  Mrv0541 10211212352D          

 55 57  0  0  0  0            999 V2000
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   -0.9097   15.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502   14.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5357   15.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3936   15.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1081   14.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3235   15.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0366   15.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4948   13.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8542   12.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5370   14.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0379   15.2177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9647   15.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1599   12.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3436   14.9402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7916   15.5532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6077   14.8052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.9136   12.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0737   13.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1068   15.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9311   14.2257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3222   15.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9998   11.3240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6791   14.8052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213   14.8052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5810   12.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7411   13.7854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4062   12.1444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2667   13.4720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2515   15.2177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9647   16.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1641   15.0264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077   13.9802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1068   16.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7980   16.2992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9021   17.5253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7369   17.4643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4820   14.9157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3070   16.3447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8781   14.9157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531   16.3447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6090   15.2177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7511   15.2177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1242   14.3972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9631   16.3602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1800   16.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3500   16.9123    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8945   15.6302    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   15.6302    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.8226   15.2177    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3603   15.9771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6393   15.7104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3667   16.2604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077   15.6302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7550   14.1825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
 12  7  1  1  0  0  0
 13  3  1  0  0  0  0
 16 12  1  0  0  0  0
 16 15  1  0  0  0  0
 18 14  2  0  0  0  0
 19 14  1  0  0  0  0
 20 17  1  0  0  0  0
 21 15  1  0  0  0  0
 22  1  1  0  0  0  0
 22  2  1  0  0  0  0
 22  8  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  1  0  0  0  0
 24  5  1  4  0  0  0
 24 13  2  0  0  0  0
 25  4  1  4  0  0  0
 25 20  2  0  0  0  0
 26  9  2  0  0  0  0
 26 18  1  0  0  0  0
 27  9  1  0  0  0  0
 27 19  2  0  0  0  0
 28 10  2  0  0  0  0
 28 14  1  0  0  0  0
 29 10  1  0  0  0  0
 29 19  1  0  0  0  0
 21 29  1  1  0  0  0
 30 11  2  0  0  0  0
 31 13  1  0  0  0  0
 15 32  1  6  0  0  0
 17 33  1  1  0  0  0
 34 20  1  0  0  0  0
 42  7  1  0  0  0  0
 43  8  1  0  0  0  0
 44 12  1  0  0  0  0
 44 21  1  0  0  0  0
 16 45  1  6  0  0  0
 47 35  1  0  0  0  0
 47 36  1  0  0  0  0
 47 37  2  0  0  0  0
 47 45  1  0  0  0  0
 48 38  1  0  0  0  0
 48 39  2  0  0  0  0
 48 42  1  0  0  0  0
 48 46  1  0  0  0  0
 49 40  1  0  0  0  0
 49 41  2  0  0  0  0
 49 43  1  0  0  0  0
 49 46  1  0  0  0  0
 50  6  1  0  0  0  0
 50 11  1  0  0  0  0
 12 51  1  6  0  0  0
 15 52  1  1  0  0  0
 16 53  1  1  0  0  0
 17 54  1  1  0  0  0
 21 55  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0295689

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@](O)(C(O)=NCCC(O)=NCCSC=O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H36N7O17P3S/c1-22(2,17(33)20(34)25-4-3-13(31)24-5-6-50-11-30)8-43-49(40,41)46-48(38,39)42-7-12-16(45-47(35,36)37)15(32)21(44-12)29-10-28-14-18(23)26-9-27-19(14)29/h9-12,15-17,21,32-33H,3-8H2,1-2H3,(H,24,31)(H,25,34)(H,38,39)(H,40,41)(H2,23,26,27)(H2,35,36,37)/t12-,15-,16-,17+,21-/m1/s1

> <INCHI_KEY>
SXMOKYXNAPLNCW-GORZOVPNSA-N

> <FORMULA>
C22H36N7O17P3S

> <MOLECULAR_WEIGHT>
795.544

> <EXACT_MASS>
795.110122987

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
69.04981429026458

> <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-(formylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid

> <ALOGPS_LOGP>
-0.44

> <JCHEM_LOGP>
-5.384920160499453

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.83326064710152

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.825164293000054

> <JCHEM_PKA_STRONGEST_BASIC>
4.794062808048239

> <JCHEM_POLAR_SURFACE_AREA>
370.61

> <JCHEM_REFRACTIVITY>
168.7609

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.92e+00 g/l

> <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-(formylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 21-OCT-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-OCT-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   30  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   47  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   48  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   49  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   50  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
HETATM   51  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1   22                                                            
CONECT    2   22                                                            
CONECT    3    4   13                                                       
CONECT    4    3   25                                                       
CONECT    5    6   24                                                       
CONECT    6    5   50                                                       
CONECT    7   12   42                                                       
CONECT    8   22   43                                                       
CONECT    9   26   27                                                       
CONECT   10   28   29                                                       
CONECT   11   30   50                                                       
CONECT   12    7   16   44   51                                             
CONECT   13    3   24   31                                                  
CONECT   14   18   19   28                                                  
CONECT   15   16   21   32   52                                             
CONECT   16   12   15   45   53                                             
CONECT   17   20   22   33   54                                             
CONECT   18   14   23   26                                                  
CONECT   19   14   27   29                                                  
CONECT   20   17   25   34                                                  
CONECT   21   15   29   44   55                                             
CONECT   22    1    2    8   17                                             
CONECT   23   18                                                            
CONECT   24    5   13                                                       
CONECT   25    4   20                                                       
CONECT   26    9   18                                                       
CONECT   27    9   19                                                       
CONECT   28   10   14                                                       
CONECT   29   10   19   21                                                  
CONECT   30   11                                                            
CONECT   31   13                                                            
CONECT   32   15                                                            
CONECT   33   17                                                            
CONECT   34   20                                                            
CONECT   35   47                                                            
CONECT   36   47                                                            
CONECT   37   47                                                            
CONECT   38   48                                                            
CONECT   39   48                                                            
CONECT   40   49                                                            
CONECT   41   49                                                            
CONECT   42    7   48                                                       
CONECT   43    8   49                                                       
CONECT   44   12   21                                                       
CONECT   45   16   47                                                       
CONECT   46   48   49                                                       
CONECT   47   35   36   37   45                                             
CONECT   48   38   39   42   46                                             
CONECT   49   40   41   43   46                                             
CONECT   50    6   11                                                       
CONECT   51   12                                                            
CONECT   52   15                                                            
CONECT   53   16                                                            
CONECT   54   17                                                            
CONECT   55   21                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  114    0
END

View in JSmol

Synonyms

Value	Source
Formyl-coenzyme A	ChEBI

Chemical Formula

C₂₂H₃₆N₇O₁₇P₃S

Average Mass

795.5440 Da

Monoisotopic Mass

795.11012 Da

IUPAC Name

(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-(formylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid

Traditional 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-(formylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid

CAS Registry Number

Not Available

SMILES

[H][C@](O)(C(O)=NCCC(O)=NCCSC=O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)(O)=O

InChI Identifier

InChI=1S/C22H36N7O17P3S/c1-22(2,17(33)20(34)25-4-3-13(31)24-5-6-50-11-30)8-43-49(40,41)46-48(38,39)42-7-12-16(45-47(35,36)37)15(32)21(44-12)29-10-28-14-18(23)26-9-27-19(14)29/h9-12,15-17,21,32-33H,3-8H2,1-2H3,(H,24,31)(H,25,34)(H,38,39)(H,40,41)(H2,23,26,27)(H2,35,36,37)/t12-,15-,16-,17+,21-/m1/s1

InChI Key

SXMOKYXNAPLNCW-GORZOVPNSA-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 coenzyme a and derivatives. These are derivative of vitamin B5 containing a 4'-phosphopantetheine moiety attached to a diphospho-adenosine.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine ribonucleotides

Direct Parent

Coenzyme A and derivatives

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

acyl-CoA (CHEBI:15522 )

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
logP	-0.44	ALOGPS
logP	-5.4	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	0.83	ChemAxon
pKa (Strongest Basic)	4.79	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	370.61 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	168.76 m³·mol⁻¹	ChemAxon
Polarizability	69.05 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

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

Not Available

KEGG Compound ID

C00798

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Acyl-CoA

METLIN ID

Not Available

PubChem Compound

3082032

PDB ID

Not Available

ChEBI ID

15522

Good Scents ID

Not Available

References

General References

Mannaerts GP: [Lipid degradation by way of beta and alpha oxidation in peroxisomes of mammals]. Verh K Acad Geneeskd Belg. 1999;61(1):65-89. [PubMed:10379198 ]
Van Veldhoven PP, Mannaerts GP, Casteels M, Croes K: Hepatic alpha-oxidation of phytanic acid. A revised pathway. Adv Exp Med Biol. 1999;466:273-81. doi: 10.1007/0-306-46818-2_32. [PubMed:10709654 ]
Mannaerts GP, Van Veldhoven PP, Casteels M: Peroxisomal lipid degradation via beta- and alpha-oxidation in mammals. Cell Biochem Biophys. 2000;32 Spring:73-87. doi: 10.1385/cbb:32:1-3:73. [PubMed:11330072 ]
Croes K, Van Veldhoven PP, Mannaerts GP, Casteels M: Production of formyl-CoA during peroxisomal alpha-oxidation of 3-methyl-branched fatty acids. FEBS Lett. 1997 Apr 28;407(2):197-200. doi: 10.1016/s0014-5793(97)00343-8. [PubMed:9166898 ]
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-(formylsulfanyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid (NP0295689)

MOL for NP0295689 ((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-(formylsulfanyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid)

3D MOL for NP0295689 ((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-(formylsulfanyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid)

3D SDF for NP0295689 ((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-(formylsulfanyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid)

3D-SDF for NP0295689 ((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-(formylsulfanyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid)

PDB for NP0295689 ((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-(formylsulfanyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid)

3D PDB for NP0295689 ((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-(formylsulfanyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid)

SMILES for NP0295689 ((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-(formylsulfanyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid)

INCHI for NP0295689 ((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-(formylsulfanyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid)

Structure for NP0295689 ((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-(formylsulfanyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid)

3D Structure for NP0295689 ((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-(formylsulfanyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid)