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]-2-hydroxy-3,3-dimethyl-n-[2-({2-[(2-sulfoacetyl)sulfanyl]ethyl}-c-hydroxycarbonimidoyl)ethyl]butanimidic acid (NP0219586)

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Record Information

Version

2.0

Created at

2022-09-05 20:38:08 UTC

Updated at

2022-09-05 20:38:08 UTC

NP-MRD ID

NP0219586

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]-2-hydroxy-3,3-dimethyl-n-[2-({2-[(2-sulfoacetyl)sulfanyl]ethyl}-c-hydroxycarbonimidoyl)ethyl]butanimidic acid

Description

Sulfoacetyl-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. Thus, sulfoacetyl-CoA is considered to be a fatty ester. (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]-2-hydroxy-3,3-dimethyl-n-[2-({2-[(2-sulfoacetyl)sulfanyl]ethyl}-c-hydroxycarbonimidoyl)ethyl]butanimidic 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]-2-hydroxy-3,3-dimethyl-n-[2-({2-[(2-sulfoacetyl)sulfanyl]ethyl}-c-hydroxycarbonimidoyl)ethyl]butanimidic acid was first documented in 2010 (PMID: 20693281). Based on a literature review very few articles have been published on sulfoacetyl-CoA.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052222382D          

 55 57  0  0  1  0            999 V2000
   -5.2497   -3.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5853   -3.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9209   -4.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8316   -4.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1642   -3.6780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -4.0136    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0749   -3.2599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7461   -4.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6568   -4.3492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9894   -3.8642    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4743   -3.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045   -4.5317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3220   -3.3793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -3.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -3.2299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0992   -2.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -2.8174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1937   -2.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -3.4849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1387   -4.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5867   -4.8826    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0264   -4.3306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1998   -5.4346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0347   -5.4957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3390   -3.4918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4252   -2.6714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0064   -3.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9202   -4.7972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7601   -3.6412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4275   -4.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1812   -3.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8486   -4.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7624   -5.0960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6023   -3.9399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2698   -4.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1835   -5.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8510   -5.7303    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7647   -6.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0110   -6.8863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4322   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3459   -7.8562    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2597   -8.6766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1664   -7.9424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5254   -7.7699    0.0000 O   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
 52 53  2  0  0  0  0
 52 54  2  0  0  0  0
 52 55  1  0  0  0  0
M  END

     RDKit          3D

 93 95  0  0  0  0  0  0  0  0999 V2000
    1.0562    2.4565   -0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8471    1.2496   -0.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7363    1.1524   -2.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3749   -0.0197   -0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0262   -0.2675   -0.5019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4965   -1.6897    0.2288 P   0  0  1  0  0  5  0  0  0  0  0  0
    0.1117   -2.8791   -0.4997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310   -1.8001    1.8404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1772   -1.8091    0.1597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7137   -2.0851   -1.4190 P   0  0  2  0  0  5  0  0  0  0  0  0
   -3.1208   -3.5247   -1.5718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3763   -1.8198   -2.4434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0013   -1.1101   -1.8437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6144   -0.5091   -0.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7587    0.3440   -1.2661 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6978   -0.3801   -1.9505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9334    0.1827   -1.7608 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8400   -0.8288   -1.2625 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6080   -2.1496   -1.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6575   -2.7808   -0.7115 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5980   -1.8912   -0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8539   -1.9797    0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3941   -3.2369    0.5369 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5300   -0.8466    0.3623 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0370    0.3665    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8118    0.4297   -0.5188 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0713   -0.6496   -0.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8175    1.3589   -0.8496 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5833    2.5051   -1.6271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4778    1.0772   -0.1553 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8618    2.2896    0.1481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6213    2.3188    1.8318 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.6487    3.4002    2.2210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1499    0.8093    2.3714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1169    2.6990    2.5340 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2779    1.4896   -0.4265 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2374    1.5643    0.9539 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1905    0.4241   -0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2018    0.2559   -2.3168 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9206   -0.3009   -0.1782 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0369   -0.2680    1.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2563   -1.1103    1.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4374   -0.5085    0.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4352   -0.3540   -0.3846 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4437   -0.1349    1.6599 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6914   -0.1828    3.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1330   -0.0367    3.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2554   -1.2541    2.7791 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6671   -1.1965    1.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4246   -2.1101    0.6434 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2441   -0.2122    0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1775   -0.5003   -1.4568 S   0  0  0  0  0  6  0  0  0  0  0  0
   11.7408    0.4865   -2.5042 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8829   -1.8783   -1.9497 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7885   -0.3192   -1.0724 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4482    2.6787    0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3516    3.2958   -1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6804    1.4305   -2.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083    1.9121   -2.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    0.1326   -2.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9487   -0.8518   -0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6129    0.0170    0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4714   -1.1460    2.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1895   -0.8559   -2.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8790    0.1815   -0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9388   -1.2518   -0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3620    1.1316   -1.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2705    0.5601   -2.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6972   -2.6607   -1.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8524   -3.8055   -0.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3572   -3.6225    1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6060    1.2722    0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6373    1.4841   -0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1159    2.2817   -2.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6507    0.4356    0.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3804    0.6575    3.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8310   -0.4421   -2.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2578   -0.0053    4.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4606    0.9746    3.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1833   -0.3574   -0.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3901    0.8038    0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3547   -0.4733   -1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  6  5  1  6
  6  8  1  0
  6  7  2  0
  6  9  1  0
 10  9  1  1
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 14 15  1  0
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 17 28  1  0
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 32 33  2  0
 17 18  1  0
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M  END


  Mrv1652309052222382D          

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   -9.7624   -5.0960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6023   -3.9399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2698   -4.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.3459   -7.8562    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2597   -8.6766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  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
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 26 27  2  0  0  0  0
 21 27  1  0  0  0  0
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 17 28  1  0  0  0  0
 28 29  1  6  0  0  0
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 15 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
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 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
 52 53  2  0  0  0  0
 52 54  2  0  0  0  0
 52 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0219586

> <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)CS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H38N7O20P3S2/c1-23(2,18(34)21(35)26-4-3-13(31)25-5-6-54-14(32)8-55(43,44)45)9-47-53(41,42)50-52(39,40)46-7-12-17(49-51(36,37)38)16(33)22(48-12)30-11-29-15-19(24)27-10-28-20(15)30/h10-12,16-18,22,33-34H,3-9H2,1-2H3,(H,25,31)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)(H,43,44,45)/t12-,16-,17-,18+,22-/m1/s1

> <INCHI_KEY>
LFBBBBRKKCUFRH-GRFIIANRSA-N

> <FORMULA>
C23H38N7O20P3S2

> <MOLECULAR_WEIGHT>
889.63

> <EXACT_MASS>
889.082589994

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
75.46613748972439

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <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)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(2-sulfoacetyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

> <JCHEM_LOGP>
-5.719805691291982

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
0.8225333944262099

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.318548922026931

> <JCHEM_PKA_STRONGEST_BASIC>
4.150794715968889

> <JCHEM_POLAR_SURFACE_AREA>
424.9800000000001

> <JCHEM_REFRACTIVITY>
183.59520000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <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]-2-hydroxy-3,3-dimethyl-N-[2-({2-[(2-sulfoacetyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -9.800  -5.738   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.426  -7.144   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.052  -8.551   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.019  -7.771   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -7.773  -6.866   0.000  0.00  0.00           O+0
HETATM    6  P   UNK     0      -6.366  -7.492   0.000  0.00  0.00           P+0
HETATM    7  O   UNK     0      -5.740  -6.085   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -6.993  -8.899   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -4.959  -8.118   0.000  0.00  0.00           O+0
HETATM   10  P   UNK     0      -3.714  -7.213   0.000  0.00  0.00           P+0
HETATM   11  O   UNK     0      -4.619  -5.967   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -2.808  -8.459   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -2.468  -6.308   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.061  -6.934   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.185  -6.029   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.185  -4.489   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       2.126  -2.549   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       2.126  -0.057   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       4.924   1.777   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0       6.258  -0.533   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       4.924  -2.843   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.555  -5.259   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.095  -5.259   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.650  -6.505   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.126  -7.970   0.000  0.00  0.00           O+0
HETATM   32  P   UNK     0       1.095  -9.114   0.000  0.00  0.00           P+0
HETATM   33  O   UNK     0      -0.049  -8.084   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.240 -10.145   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.065 -10.259   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0     -11.833  -6.518   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -11.994  -4.987   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0     -13.079  -7.423   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -12.918  -8.955   0.000  0.00  0.00           O+0
HETATM   40  N   UNK     0     -14.485  -6.797   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0     -15.731  -7.702   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -17.138  -7.076   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -18.384  -7.981   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -18.223  -9.512   0.000  0.00  0.00           O+0
HETATM   45  N   UNK     0     -19.791  -7.355   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0     -21.037  -8.260   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -20.876  -9.791   0.000  0.00  0.00           C+0
HETATM   48  S   UNK     0     -22.122 -10.696   0.000  0.00  0.00           S+0
HETATM   49  C   UNK     0     -21.961 -12.228   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0     -20.554 -12.854   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0     -23.207 -13.133   0.000  0.00  0.00           C+0
HETATM   52  S   UNK     0     -23.046 -14.665   0.000  0.00  0.00           S+0
HETATM   53  O   UNK     0     -22.885 -16.196   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0     -24.577 -14.826   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0     -21.514 -14.504   0.000  0.00  0.00           O+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   53   54   55                                             
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   52                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  114    0
END

View in JSmol

Synonyms

Value	Source
Sulfoacetyl-coenzyme A	ChEBI
Sulphoacetyl-coenzyme A	Generator
Sulphoacetyl-CoA	Generator

Chemical Formula

C₂₃H₃₈N₇O₂₀P₃S₂

Average Mass

889.6300 Da

Monoisotopic Mass

889.08259 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)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(2-sulfoacetyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic 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]-2-hydroxy-3,3-dimethyl-N-[2-({2-[(2-sulfoacetyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

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)CS(O)(=O)=O

InChI Identifier

InChI=1S/C23H38N7O20P3S2/c1-23(2,18(34)21(35)26-4-3-13(31)25-5-6-54-14(32)8-55(43,44)45)9-47-53(41,42)50-52(39,40)46-7-12-17(49-51(36,37)38)16(33)22(48-12)30-11-29-15-19(24)27-10-28-20(15)30/h10-12,16-18,22,33-34H,3-9H2,1-2H3,(H,25,31)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)(H,43,44,45)/t12-,16-,17-,18+,22-/m1/s1

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

acyl-CoA (CHEBI:61992 )

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	-5.7	ChemAxon
pKa (Strongest Acidic)	-1.3	ChemAxon
pKa (Strongest Basic)	4.15	ChemAxon
Physiological Charge	-5	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	424.98 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	183.6 m³·mol⁻¹	ChemAxon
Polarizability	75.47 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

26332465

KEGG Compound ID

C19685

BioCyc ID

CPD-12645

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

49859643

PDB ID

Not Available

ChEBI ID

61992

Good Scents ID

Not Available

References

General References

Weinitschke S, Hollemeyer K, Kusian B, Bowien B, Smits TH, Cook AM: Sulfoacetate is degraded via a novel pathway involving sulfoacetyl-CoA and sulfoacetaldehyde in Cupriavidus necator H16. J Biol Chem. 2010 Nov 12;285(46):35249-54. doi: 10.1074/jbc.M110.127043. Epub 2010 Aug 6. [PubMed:20693281 ]
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]-2-hydroxy-3,3-dimethyl-n-[2-({2-[(2-sulfoacetyl)sulfanyl]ethyl}-c-hydroxycarbonimidoyl)ethyl]butanimidic acid (NP0219586)

MOL for NP0219586 ((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]-2-hydroxy-3,3-dimethyl-n-[2-({2-[(2-sulfoacetyl)sulfanyl]ethyl}-c-hydroxycarbonimidoyl)ethyl]butanimidic acid)

3D MOL for NP0219586 ((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]-2-hydroxy-3,3-dimethyl-n-[2-({2-[(2-sulfoacetyl)sulfanyl]ethyl}-c-hydroxycarbonimidoyl)ethyl]butanimidic acid)

3D SDF for NP0219586 ((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]-2-hydroxy-3,3-dimethyl-n-[2-({2-[(2-sulfoacetyl)sulfanyl]ethyl}-c-hydroxycarbonimidoyl)ethyl]butanimidic acid)

3D-SDF for NP0219586 ((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]-2-hydroxy-3,3-dimethyl-n-[2-({2-[(2-sulfoacetyl)sulfanyl]ethyl}-c-hydroxycarbonimidoyl)ethyl]butanimidic acid)

PDB for NP0219586 ((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]-2-hydroxy-3,3-dimethyl-n-[2-({2-[(2-sulfoacetyl)sulfanyl]ethyl}-c-hydroxycarbonimidoyl)ethyl]butanimidic acid)

3D PDB for NP0219586 ((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]-2-hydroxy-3,3-dimethyl-n-[2-({2-[(2-sulfoacetyl)sulfanyl]ethyl}-c-hydroxycarbonimidoyl)ethyl]butanimidic acid)

SMILES for NP0219586 ((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]-2-hydroxy-3,3-dimethyl-n-[2-({2-[(2-sulfoacetyl)sulfanyl]ethyl}-c-hydroxycarbonimidoyl)ethyl]butanimidic acid)

INCHI for NP0219586 ((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]-2-hydroxy-3,3-dimethyl-n-[2-({2-[(2-sulfoacetyl)sulfanyl]ethyl}-c-hydroxycarbonimidoyl)ethyl]butanimidic acid)

Structure for NP0219586 ((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]-2-hydroxy-3,3-dimethyl-n-[2-({2-[(2-sulfoacetyl)sulfanyl]ethyl}-c-hydroxycarbonimidoyl)ethyl]butanimidic acid)

3D Structure for NP0219586 ((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]-2-hydroxy-3,3-dimethyl-n-[2-({2-[(2-sulfoacetyl)sulfanyl]ethyl}-c-hydroxycarbonimidoyl)ethyl]butanimidic acid)