NP-MRD: Showing NP-Card for n-(2-{[2-(acetylsulfanyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)-4-[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethylbutanimidic acid (NP0317000)

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Record Information

Version

2.0

Created at

2022-09-11 16:34:45 UTC

Updated at

2022-09-11 16:34:45 UTC

NP-MRD ID

NP0317000

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

N-(2-{[2-(acetylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-4-({[({[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-dimethylbutanimidic acid 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. n-(2-{[2-(acetylsulfanyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)-4-[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethylbutanimidic acid is found in Streptomyces clavuligerus. N-(2-{[2-(acetylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-4-({[({[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-dimethylbutanimidic acid is a strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171504032D          

 51 53  0  0  0  0            999 V2000
   16.9196    1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6340    1.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6340    0.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3485    1.7217    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.0630    1.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7775    1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4919    1.3092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2064    1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2064    2.5467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9209    1.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6353    1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3498    1.3092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0643    1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0643    2.5467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7787    1.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7787    0.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4932    1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9057    1.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0807    2.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2077    2.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9222    1.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6366    2.1342    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.0491    1.4197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2241    2.8486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3511    2.5467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0656    2.1342    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.6531    1.4197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4781    2.8486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7800    1.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.4945    2.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2090    1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9627    2.0572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.5147    1.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1022    0.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4378   -0.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2952    0.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6821    0.3492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8975    0.6041    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   30.1524    1.3887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6426   -0.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1129    0.8590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.3352    1.5304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.7477    2.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5546    2.0733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.6409    1.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3083    0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0620    1.1035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.2221   -0.0526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.4684   -0.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8010    0.0968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.8872    0.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 31 32  1  0  0  0  0
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 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 33 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
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 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 42 51  1  0  0  0  0
 45 51  1  0  0  0  0
M  END

     RDKit          3D

 89 91  0  0  0  0  0  0  0  0999 V2000
   12.2050   -1.3319    2.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6837   -1.5319    2.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0130   -0.8610    3.1406 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693   -2.7245    1.2865 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3295   -2.8591    1.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2140    2.7916   -0.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    2.2889   -0.6306 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9203    2.8741   -1.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4716    3.8639   -2.2211 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5403    2.6489   -1.8127 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0893    3.3788   -2.9371 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9389    1.2913   -1.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4710    1.5566   -2.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5884    0.3653   -2.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8383    0.5830   -0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402   -0.6995   -0.7228 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1870   -1.3491    0.8380 P   0  0  2  0  0  5  0  0  0  0  0  0
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    2.5846   -2.2506    1.0937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1361   -2.3765    1.0762 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9117   -2.3347    0.6277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6642   -1.2503    1.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0387   -1.6441    1.5229 C   0  0  1  0  0  0  0  0  0  0  0  0
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  -10.3059    4.2586    0.1288 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1019    2.1047   -1.3737 N   0  0  0  0  0  0  0  0  0  0  0  0
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 41 84  1  0
M  END


  Mrv1533004171504032D          

 51 53  0  0  0  0            999 V2000
   16.9196    1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6340    1.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6340    0.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3485    1.7217    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.0630    1.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7775    1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4919    1.3092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2064    1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2064    2.5467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9209    1.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6353    1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3498    1.3092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0643    1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0643    2.5467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7787    1.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7787    0.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4932    1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9057    1.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0807    2.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2077    2.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9222    1.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6366    2.1342    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.0491    1.4197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2241    2.8486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3511    2.5467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0656    2.1342    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.6531    1.4197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4781    2.8486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7800    1.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.4945    2.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2090    1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9627    2.0572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.5147    1.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1022    0.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4378   -0.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2952    0.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6821    0.3492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8975    0.6041    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   30.1524    1.3887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6426   -0.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1129    0.8590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.3352    1.5304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.7477    2.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5546    2.0733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.6409    1.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3083    0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0620    1.1035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.2221   -0.0526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.4684   -0.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8010    0.0968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.8872    0.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 33 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 42 51  1  0  0  0  0
 45 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0317000

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)

> <INCHI_KEY>
ZSLZBFCDCINBPY-UHFFFAOYSA-N

> <FORMULA>
C23H38N7O17P3S

> <MOLECULAR_WEIGHT>
809.57

> <EXACT_MASS>
809.12577496

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
72.10830836151459

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({2-[({[({3-[(2-{[2-(acetylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-5-(6-amino-9H-purin-9-yl)-4-hydroxyoxolan-3-yl}oxy)phosphonic acid

> <ALOGPS_LOGP>
-0.58

> <JCHEM_LOGP>
-5.924744421832589

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.9035538370263239

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8207476508908771

> <JCHEM_PKA_STRONGEST_BASIC>
4.945907435196925

> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999

> <JCHEM_REFRACTIVITY>
172.20800000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Acetyl-CoA

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      31.583   3.214   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      32.917   2.444   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      32.917   0.904   0.000  0.00  0.00           O+0
HETATM    4  S   UNK     0      34.251   3.214   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0      35.584   2.444   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      36.918   3.214   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      38.252   2.444   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      39.585   3.214   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      39.585   4.754   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      40.919   2.444   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      42.253   3.214   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      43.586   2.444   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      44.920   3.214   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      44.920   4.754   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      46.254   2.444   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      46.254   0.904   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      47.587   3.214   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      48.357   1.880   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      46.817   4.547   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      48.921   3.984   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      50.255   3.214   0.000  0.00  0.00           O+0
HETATM   22  P   UNK     0      51.588   3.984   0.000  0.00  0.00           P+0
HETATM   23  O   UNK     0      52.358   2.650   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      50.818   5.317   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      52.922   4.754   0.000  0.00  0.00           O+0
HETATM   26  P   UNK     0      54.256   3.984   0.000  0.00  0.00           P+0
HETATM   27  O   UNK     0      53.486   2.650   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      55.026   5.317   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      55.589   3.214   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      56.923   3.984   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      58.257   3.214   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      59.664   3.840   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      60.694   2.696   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      59.924   1.362   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      60.550  -0.045   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      58.418   1.682   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      57.273   0.652   0.000  0.00  0.00           O+0
HETATM   38  P   UNK     0      55.809   1.128   0.000  0.00  0.00           P+0
HETATM   39  O   UNK     0      56.285   2.592   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      55.333  -0.337   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      54.344   1.604   0.000  0.00  0.00           O+0
HETATM   42  N   UNK     0      62.226   2.857   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      62.996   4.190   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      64.502   3.870   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      64.663   2.339   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      65.909   1.433   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0      67.316   2.060   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0      65.748  -0.098   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0      64.341  -0.725   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0      63.095   0.181   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0      63.256   1.712   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   26                                                       
CONECT   26   25   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   42                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   31   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38                                                            
CONECT   42   33   43   51                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   51                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   42   45                                                  
MASTER        0    0    0    0    0    0    0    0   51    0  106    0
END

View in JSmol

Synonyms

Value	Source
N-(2-{[2-(acetylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-4-({[({[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-dimethylbutanimidate	Generator
N-(2-{[2-(acetylsulphanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-4-({[({[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-dimethylbutanimidate	Generator
N-(2-{[2-(acetylsulphanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-4-({[({[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-dimethylbutanimidic acid	Generator
Acetyl CoA	MeSH
Acetyl coenzyme A	MeSH
Acetyl-CoA	MeSH
CoA, Acetyl	MeSH
coenzyme A, Acetyl	MeSH

Chemical Formula

C₂₃H₃₈N₇O₁₇P₃S

Average Mass

809.5700 Da

Monoisotopic Mass

809.12577 Da

IUPAC Name

({2-[({[({3-[(2-{[2-(acetylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-5-(6-amino-9H-purin-9-yl)-4-hydroxyoxolan-3-yl}oxy)phosphonic acid

Traditional Name

Acetyl-CoA

CAS Registry Number

Not Available

SMILES

CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

InChI Identifier

InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	-0.58	ALOGPS
logP	-5.9	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.95	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	363.63 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	172.21 m³·mol⁻¹	ChemAxon
Polarizability	72.11 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

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

181

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-(2-{[2-(acetylsulfanyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)-4-[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethylbutanimidic acid (NP0317000)

MOL for NP0317000 (n-(2-{[2-(acetylsulfanyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)-4-[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethylbutanimidic acid)

3D MOL for NP0317000 (n-(2-{[2-(acetylsulfanyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)-4-[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethylbutanimidic acid)

3D SDF for NP0317000 (n-(2-{[2-(acetylsulfanyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)-4-[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethylbutanimidic acid)

3D-SDF for NP0317000 (n-(2-{[2-(acetylsulfanyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)-4-[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethylbutanimidic acid)

PDB for NP0317000 (n-(2-{[2-(acetylsulfanyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)-4-[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethylbutanimidic acid)

3D PDB for NP0317000 (n-(2-{[2-(acetylsulfanyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)-4-[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethylbutanimidic acid)

SMILES for NP0317000 (n-(2-{[2-(acetylsulfanyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)-4-[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethylbutanimidic acid)

INCHI for NP0317000 (n-(2-{[2-(acetylsulfanyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)-4-[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethylbutanimidic acid)

Structure for NP0317000 (n-(2-{[2-(acetylsulfanyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)-4-[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethylbutanimidic acid)

3D Structure for NP0317000 (n-(2-{[2-(acetylsulfanyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)-4-[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethylbutanimidic acid)