Showing metabocard for 3'-dephospho-CoA (MMDBc0031151)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 00:37:24 UTC
Update Date2024-10-11 04:56:16 UTC
Metabolite IDMMDBc0031151
Metabolite Identification
Common Name3'-dephospho-CoA
Description3'-dephospho-CoA is a substrate for the enzyme 2-(5''-triphosphoribosyl)-3'-dephosphocoenzyme-A synthase (CitG), which catalyzes the formation of 2-(5''-triphosphoribosyl)-3'-dephosphocoenzyme-A, the precursor of the prosthetic group of the holo-acyl carrier protein (gamma chain) of citrate lyase, from ATP and dephospho-CoA. The reaction is: ATP + 3-dephospho-CoA = 2'-(5-triphosphoribosyl)-3'-dephospho-CoA + adenine. The gamma-subunit of citrate lyase (EC 4.1.3.6) contains the prosthetic group 2'-(5"-phosphoribosyl)-3'-dephospho-CoA and serves as an acyl carrier protein (ACP) in E. coli. It has been shown that in Escherichia coli the proteins CitG and CitX are essential for holo-ACP synthesis and that CitG catalyzes the conversion of ATP and dephospho-CoA to adenine and 2'-(5"-triphosphoribosyl)-3'-dephospho-CoA [PMID:11042274 ]
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f923cb12170>


  Mrv1652305012021472D          

 44 46  0  0  1  0            999 V2000
   20.7662   -1.8881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.0988   -1.4032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5112   -2.6727    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4313   -1.8881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.6863   -2.6727    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.9962   -3.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0205   -5.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7633   -6.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3060   -6.3416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5916   -5.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8771   -6.3416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4778   -5.9291    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3344   -4.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5916   -5.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3344   -3.8666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9055   -3.8666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6199   -3.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0489   -2.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9219   -1.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3344   -2.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7469   -1.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6199   -2.6290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9054   -2.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7633   -2.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4133   -2.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0633   -2.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5883   -1.3915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5883   -3.0415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2383   -1.3915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2383   -3.0415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5883   -2.2165    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.2383   -2.2165    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.6467   -1.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2013   -3.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5508   -1.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1640   -2.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8863   -0.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8784   -1.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1640   -3.0102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7069   -0.9657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5929   -2.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8785   -3.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5929   -3.0101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3073   -1.7726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  1  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  6  0  0  0
  4 33  1  1  0  0  0
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  5 34  1  6  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 12  1  0  0  0  0
 10  9  1  0  0  0  0
 14 10  1  0  0  0  0
 10 11  2  0  0  0  0
 13 15  1  0  0  0  0
 14 13  1  0  0  0  0
 17 15  1  0  0  0  0
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 20 18  1  0  0  0  0
 18 24  1  0  0  0  0
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 22 20  1  0  0  0  0
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 22 23  1  6  0  0  0
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 31 25  1  0  0  0  0
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 42 39  2  0  0  0  0
 43 41  2  0  0  0  0
 44 41  1  0  0  0  0
 43 42  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f923cb12170>

HMDB0001373
     RDKit          3D
Dephospho-CoA
 79 81  0  0  0  0  0  0  0  0999 V2000
   -3.5614   -2.6473    0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5503   -2.0287    1.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6257   -3.0348    2.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2065   -1.3013    1.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1968   -2.2193    1.4301 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3179   -1.5046    1.5475 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.9405   -1.3820    0.1611 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1156    0.0610    2.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3758   -2.3719    2.5366 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8401   -1.5388    2.6586 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.5817   -0.3545    3.5917 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0451   -2.4829    3.3237 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2742   -0.8811    1.1641 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3916   -0.0886    1.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6670    0.4340   -0.1684 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7758    1.2463   -0.2119 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5926    0.8411   -1.2360 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9791    1.2125   -1.0185 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9901    0.7494   -1.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1630    1.2744   -1.3372 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8768    2.0613   -0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6535    2.8438    0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0456    2.8670    0.3384 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0591    3.5380    1.5489 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7251    3.4698    1.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9307    2.7263    0.9078 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5094    2.0250   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4374   -0.6851   -1.1943 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8817   -1.2792   -2.3450 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9185   -0.7604   -1.0427 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2944   -0.5930   -2.2758 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3045    0.0509    0.6335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9216   -1.5294    1.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3796   -2.4299    1.9926 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9567   -1.6717   -0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4819   -0.9814   -1.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6067    0.4573   -1.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3283    0.9092   -0.0185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0403    1.3850   -2.1382 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1653    2.7959   -1.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6430    3.4802   -3.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5046    3.2519   -4.5128 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6187   -2.7855   -0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1195   -1.9181   -0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9932   -3.5944    0.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6127   -3.2921    2.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1452   -3.9697    2.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1994   -2.5812    3.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2229   -0.8001    2.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1306   -0.4881    0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1871    0.0695    3.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4094   -3.0769    2.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1359    0.8239    1.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7854    0.9852   -0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2351    1.1503   -2.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4324    3.3310   -0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7143    2.4326    0.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2415    4.0212    2.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9058   -1.0408   -0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5498   -1.9704   -2.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5934   -1.7154   -0.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6896    0.1905   -2.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5815   -0.5419    2.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8544    0.8338    1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2489   -0.3241   -0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6511   -1.5027    0.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8237   -2.7482   -0.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6958   -1.1252   -2.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4401   -1.4325   -1.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2693    1.0092   -3.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1986    3.2006   -1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9061    3.0074   -1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7883    4.5802   -2.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6286    3.0394   -3.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1996    2.8508   -5.6463 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
  5  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
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 16 17  1  0
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 18 19  1  0
 19 20  2  0
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 21 22  2  0
 22 23  1  0
 22 24  1  0
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 26 27  2  0
 17 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
  2 32  1  0
 32 33  1  0
 32 34  1  0
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 42 43  1  0
 43 44  1  0
 30 15  1  0
 27 18  1  0
 27 21  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  8 53  1  0
 12 54  1  0
 14 55  1  0
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 15 57  1  6
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 19 59  1  0
 23 60  1  0
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 36 69  1  0
 37 70  1  0
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 38 73  1  0
 41 74  1  0
 42 75  1  0
 42 76  1  0
 43 77  1  0
 43 78  1  0
 44 79  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f923cb12170>


  Mrv1652305012021472D          

 44 46  0  0  1  0            999 V2000
   20.7662   -1.8881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.0988   -1.4032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5112   -2.6727    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4313   -1.8881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.6863   -2.6727    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.9962   -3.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0205   -5.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7633   -6.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3060   -6.3416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5916   -5.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8771   -6.3416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4778   -5.9291    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3344   -4.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5916   -5.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3344   -3.8666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9055   -3.8666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6199   -3.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0489   -2.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9219   -1.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3344   -2.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7469   -1.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6199   -2.6290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9054   -2.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7633   -2.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4133   -2.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0633   -2.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5883   -1.3915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5883   -3.0415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2383   -1.3915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2383   -3.0415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5883   -2.2165    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.2383   -2.2165    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.6467   -1.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2013   -3.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5508   -1.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1640   -2.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8863   -0.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8784   -1.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1640   -3.0102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7069   -0.9657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5929   -2.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8785   -3.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5929   -3.0101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3073   -1.7726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  1  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  6  0  0  0
  4 33  1  1  0  0  0
  5  4  1  0  0  0  0
  5 34  1  6  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 12  1  0  0  0  0
 10  9  1  0  0  0  0
 14 10  1  0  0  0  0
 10 11  2  0  0  0  0
 13 15  1  0  0  0  0
 14 13  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17 22  1  0  0  0  0
 20 18  1  0  0  0  0
 18 24  1  0  0  0  0
 20 19  1  0  0  0  0
 22 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  6  0  0  0
 24 31  1  0  0  0  0
 31 25  1  0  0  0  0
 25 32  1  0  0  0  0
 32 26  1  0  0  0  0
 33 26  1  0  0  0  0
 31 27  2  0  0  0  0
 31 28  1  0  0  0  0
 32 29  2  0  0  0  0
 32 30  1  0  0  0  0
 36 35  1  0  0  0  0
 37 35  1  0  0  0  0
 38 36  2  0  0  0  0
 39 36  1  0  0  0  0
 40 37  2  0  0  0  0
 41 38  1  0  0  0  0
 40 38  1  0  0  0  0
 42 39  2  0  0  0  0
 43 41  2  0  0  0  0
 44 41  1  0  0  0  0
 43 42  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031151

> <DATABASE_NAME>
MIME

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

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

> <INCHI_KEY>
KDTSHFARGAKYJN-IBOSZNHHSA-N

> <FORMULA>
C21H35N7O13P2S

> <MOLECULAR_WEIGHT>
687.554

> <EXACT_MASS>
687.148877955

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
63.63833857739969

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy][(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphinic acid

> <ALOGPS_LOGP>
-0.98

> <JCHEM_LOGP>
-5.293668356465593

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.194041950179442

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8606698172470169

> <JCHEM_PKA_STRONGEST_BASIC>
4.010528179913593

> <JCHEM_POLAR_SURFACE_AREA>
300.0299999999999

> <JCHEM_REFRACTIVITY>
151.86729999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3'-dephospho-coa

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007f923cb12170>

HMDB0001373
     RDKit          3D
Dephospho-CoA
 79 81  0  0  0  0  0  0  0  0999 V2000
   -3.5614   -2.6473    0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5503   -2.0287    1.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6257   -3.0348    2.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2065   -1.3013    1.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1968   -2.2193    1.4301 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3179   -1.5046    1.5475 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.9405   -1.3820    0.1611 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1156    0.0610    2.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3758   -2.3719    2.5366 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8401   -1.5388    2.6586 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.5817   -0.3545    3.5917 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0451   -2.4829    3.3237 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2742   -0.8811    1.1641 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3916   -0.0886    1.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6670    0.4340   -0.1684 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7758    1.2463   -0.2119 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5926    0.8411   -1.2360 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9791    1.2125   -1.0185 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9901    0.7494   -1.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1630    1.2744   -1.3372 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8768    2.0613   -0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6535    2.8438    0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0456    2.8670    0.3384 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0591    3.5380    1.5489 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7251    3.4698    1.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9307    2.7263    0.9078 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5094    2.0250   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4374   -0.6851   -1.1943 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8817   -1.2792   -2.3450 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9185   -0.7604   -1.0427 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2944   -0.5930   -2.2758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5974   -0.9319    1.5822 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3045    0.0509    0.6335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9216   -1.5294    1.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3796   -2.4299    1.9926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6554   -1.0791    0.1400 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9567   -1.6717   -0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4819   -0.9814   -1.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6067    0.4573   -1.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3283    0.9092   -0.0185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0403    1.3850   -2.1382 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1653    2.7959   -1.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6430    3.4802   -3.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5046    3.2519   -4.5128 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6187   -2.7855   -0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1195   -1.9181   -0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9932   -3.5944    0.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6127   -3.2921    2.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1452   -3.9697    2.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1994   -2.5812    3.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2229   -0.8001    2.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1306   -0.4881    0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1871    0.0695    3.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4094   -3.0769    2.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656   -0.5975    1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1359    0.8239    1.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7854    0.9852   -0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2351    1.1503   -2.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9009    0.0761   -2.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4324    3.3310   -0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7143    2.4326    0.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2415    4.0212    2.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9058   -1.0408   -0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5498   -1.9704   -2.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5934   -1.7154   -0.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6896    0.1905   -2.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5815   -0.5419    2.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8544    0.8338    1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2489   -0.3241   -0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6511   -1.5027    0.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8237   -2.7482   -0.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6958   -1.1252   -2.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4401   -1.4325   -1.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2693    1.0092   -3.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1986    3.2006   -1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9061    3.0074   -1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7883    4.5802   -2.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6286    3.0394   -3.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1996    2.8508   -5.6463 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
  5  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 17 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
  2 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 30 15  1  0
 27 18  1  0
 27 21  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  8 53  1  0
 12 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  6
 17 58  1  6
 19 59  1  0
 23 60  1  0
 23 61  1  0
 25 62  1  0
 28 63  1  1
 29 64  1  0
 30 65  1  1
 31 66  1  0
 32 67  1  1
 33 68  1  0
 36 69  1  0
 37 70  1  0
 37 71  1  0
 38 72  1  0
 38 73  1  0
 41 74  1  0
 42 75  1  0
 42 76  1  0
 43 77  1  0
 43 78  1  0
 44 79  1  0
M  END
Download

PDB for #<Metabolite:0x00007f923cb12170>

HEADER    PROTEIN                                 01-MAY-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-MAY-20         0                                  
HETATM    1  C   UNK     0      38.764  -3.524   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      37.518  -2.619   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      38.288  -4.989   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      36.272  -3.524   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      36.748  -4.989   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      39.193  -6.235   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      26.172 -11.068   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      27.558 -11.838   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      24.838 -11.838   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      23.504 -11.068   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      22.171 -11.838   0.000  0.00  0.00           O+0
HETATM   12  S   UNK     0      28.892 -11.068   0.000  0.00  0.00           S+0
HETATM   13  C   UNK     0      24.891  -8.758   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.504  -9.528   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      24.891  -7.218   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0      22.224  -7.218   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      23.557  -6.447   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      26.225  -4.907   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      24.121  -2.804   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      24.891  -4.137   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      25.661  -2.804   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      23.557  -4.907   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      22.223  -4.137   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      27.558  -4.137   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      30.638  -4.137   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      33.718  -4.137   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      29.098  -2.597   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      29.098  -5.677   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      32.178  -2.597   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      32.178  -5.677   0.000  0.00  0.00           O+0
HETATM   31  P   UNK     0      29.098  -4.137   0.000  0.00  0.00           P+0
HETATM   32  P   UNK     0      32.178  -4.137   0.000  0.00  0.00           P+0
HETATM   33  C   UNK     0      34.807  -3.048   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      35.842  -6.235   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0      40.228  -3.048   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      41.373  -4.079   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      40.854  -1.642   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      42.706  -3.309   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0      41.373  -5.619   0.000  0.00  0.00           N+0
HETATM   40  N   UNK     0      42.386  -1.803   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      44.040  -4.079   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      42.707  -6.389   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      44.040  -5.619   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0      45.374  -3.309   0.000  0.00  0.00           N+0
CONECT    1   35    2    3                                                  
CONECT    2    1    4                                                       
CONECT    3    1    5    6                                                  
CONECT    4    2   33    5                                                  
CONECT    5    3    4   34                                                  
CONECT    6    3                                                            
CONECT    7    9    8                                                       
CONECT    8    7   12                                                       
CONECT    9    7   10                                                       
CONECT   10    9   14   11                                                  
CONECT   11   10                                                            
CONECT   12    8                                                            
CONECT   13   15   14                                                       
CONECT   14   10   13                                                       
CONECT   15   13   17                                                       
CONECT   16   17                                                            
CONECT   17   15   16   22                                                  
CONECT   18   20   24                                                       
CONECT   19   20                                                            
CONECT   20   18   19   22   21                                             
CONECT   21   20                                                            
CONECT   22   17   20   23                                                  
CONECT   23   22                                                            
CONECT   24   18   31                                                       
CONECT   25   31   32                                                       
CONECT   26   32   33                                                       
CONECT   27   31                                                            
CONECT   28   31                                                            
CONECT   29   32                                                            
CONECT   30   32                                                            
CONECT   31   24   25   27   28                                             
CONECT   32   25   26   29   30                                             
CONECT   33    4   26                                                       
CONECT   34    5                                                            
CONECT   35    1   36   37                                                  
CONECT   36   35   38   39                                                  
CONECT   37   35   40                                                       
CONECT   38   36   41   40                                                  
CONECT   39   36   42                                                       
CONECT   40   37   38                                                       
CONECT   41   38   43   44                                                  
CONECT   42   39   43                                                       
CONECT   43   41   42                                                       
CONECT   44   41                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END
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3D PDB for #<Metabolite:0x00007f923cb12170>

COMPND    HMDB0001373
HETATM    1  C1  UNL     1      -3.561  -2.647   0.084  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.550  -2.029   1.451  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.626  -3.035   2.558  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.207  -1.301   1.577  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.197  -2.219   1.430  1.00  0.00           O  
HETATM    6  P1  UNL     1       0.318  -1.505   1.547  1.00  0.00           P  
HETATM    7  O2  UNL     1       0.940  -1.382   0.161  1.00  0.00           O  
HETATM    8  O3  UNL     1       0.116   0.061   2.155  1.00  0.00           O  
HETATM    9  O4  UNL     1       1.376  -2.372   2.537  1.00  0.00           O  
HETATM   10  P2  UNL     1       2.840  -1.539   2.659  1.00  0.00           P  
HETATM   11  O5  UNL     1       2.582  -0.354   3.592  1.00  0.00           O  
HETATM   12  O6  UNL     1       4.045  -2.483   3.324  1.00  0.00           O  
HETATM   13  O7  UNL     1       3.274  -0.881   1.164  1.00  0.00           O  
HETATM   14  C5  UNL     1       4.392  -0.089   1.238  1.00  0.00           C  
HETATM   15  C6  UNL     1       4.667   0.434  -0.168  1.00  0.00           C  
HETATM   16  O8  UNL     1       5.776   1.246  -0.212  1.00  0.00           O  
HETATM   17  C7  UNL     1       6.593   0.841  -1.236  1.00  0.00           C  
HETATM   18  N1  UNL     1       7.979   1.212  -1.019  1.00  0.00           N  
HETATM   19  C8  UNL     1       8.990   0.749  -1.789  1.00  0.00           C  
HETATM   20  N2  UNL     1      10.163   1.274  -1.337  1.00  0.00           N  
HETATM   21  C9  UNL     1       9.877   2.061  -0.288  1.00  0.00           C  
HETATM   22  C10 UNL     1      10.654   2.844   0.562  1.00  0.00           C  
HETATM   23  N3  UNL     1      12.046   2.867   0.338  1.00  0.00           N  
HETATM   24  N4  UNL     1      10.059   3.538   1.549  1.00  0.00           N  
HETATM   25  C11 UNL     1       8.725   3.470   1.705  1.00  0.00           C  
HETATM   26  N5  UNL     1       7.931   2.726   0.908  1.00  0.00           N  
HETATM   27  C12 UNL     1       8.509   2.025  -0.085  1.00  0.00           C  
HETATM   28  C13 UNL     1       6.437  -0.685  -1.194  1.00  0.00           C  
HETATM   29  O9  UNL     1       6.882  -1.279  -2.345  1.00  0.00           O  
HETATM   30  C14 UNL     1       4.918  -0.760  -1.043  1.00  0.00           C  
HETATM   31  O10 UNL     1       4.294  -0.593  -2.276  1.00  0.00           O  
HETATM   32  C15 UNL     1      -4.597  -0.932   1.582  1.00  0.00           C  
HETATM   33  O11 UNL     1      -4.305   0.051   0.633  1.00  0.00           O  
HETATM   34  C16 UNL     1      -5.922  -1.529   1.263  1.00  0.00           C  
HETATM   35  O12 UNL     1      -6.380  -2.430   1.993  1.00  0.00           O  
HETATM   36  N6  UNL     1      -6.655  -1.079   0.140  1.00  0.00           N  
HETATM   37  C17 UNL     1      -7.957  -1.672  -0.165  1.00  0.00           C  
HETATM   38  C18 UNL     1      -8.482  -0.981  -1.417  1.00  0.00           C  
HETATM   39  C19 UNL     1      -8.607   0.457  -1.148  1.00  0.00           C  
HETATM   40  O13 UNL     1      -8.328   0.909  -0.019  1.00  0.00           O  
HETATM   41  N7  UNL     1      -9.040   1.385  -2.138  1.00  0.00           N  
HETATM   42  C20 UNL     1      -9.165   2.796  -1.885  1.00  0.00           C  
HETATM   43  C21 UNL     1      -9.643   3.480  -3.139  1.00  0.00           C  
HETATM   44  S1  UNL     1      -8.505   3.252  -4.513  1.00  0.00           S  
HETATM   45  H1  UNL     1      -4.619  -2.785  -0.208  1.00  0.00           H  
HETATM   46  H2  UNL     1      -3.119  -1.918  -0.624  1.00  0.00           H  
HETATM   47  H3  UNL     1      -2.993  -3.594   0.105  1.00  0.00           H  
HETATM   48  H4  UNL     1      -2.613  -3.292   2.914  1.00  0.00           H  
HETATM   49  H5  UNL     1      -4.145  -3.970   2.276  1.00  0.00           H  
HETATM   50  H6  UNL     1      -4.199  -2.581   3.413  1.00  0.00           H  
HETATM   51  H7  UNL     1      -2.223  -0.800   2.560  1.00  0.00           H  
HETATM   52  H8  UNL     1      -2.131  -0.488   0.813  1.00  0.00           H  
HETATM   53  H9  UNL     1      -0.187   0.070   3.087  1.00  0.00           H  
HETATM   54  H10 UNL     1       4.409  -3.077   2.595  1.00  0.00           H  
HETATM   55  H11 UNL     1       5.266  -0.598   1.650  1.00  0.00           H  
HETATM   56  H12 UNL     1       4.136   0.824   1.842  1.00  0.00           H  
HETATM   57  H13 UNL     1       3.785   0.985  -0.534  1.00  0.00           H  
HETATM   58  H14 UNL     1       6.235   1.150  -2.238  1.00  0.00           H  
HETATM   59  H15 UNL     1       8.901   0.076  -2.627  1.00  0.00           H  
HETATM   60  H16 UNL     1      12.432   3.331  -0.510  1.00  0.00           H  
HETATM   61  H17 UNL     1      12.714   2.433   0.997  1.00  0.00           H  
HETATM   62  H18 UNL     1       8.242   4.021   2.491  1.00  0.00           H  
HETATM   63  H19 UNL     1       6.906  -1.041  -0.266  1.00  0.00           H  
HETATM   64  H20 UNL     1       7.550  -1.970  -2.090  1.00  0.00           H  
HETATM   65  H21 UNL     1       4.593  -1.715  -0.613  1.00  0.00           H  
HETATM   66  H22 UNL     1       3.690   0.191  -2.297  1.00  0.00           H  
HETATM   67  H23 UNL     1      -4.582  -0.542   2.615  1.00  0.00           H  
HETATM   68  H24 UNL     1      -3.854   0.834   1.016  1.00  0.00           H  
HETATM   69  H25 UNL     1      -6.249  -0.324  -0.456  1.00  0.00           H  
HETATM   70  H26 UNL     1      -8.651  -1.503   0.670  1.00  0.00           H  
HETATM   71  H27 UNL     1      -7.824  -2.748  -0.319  1.00  0.00           H  
HETATM   72  H28 UNL     1      -7.696  -1.125  -2.199  1.00  0.00           H  
HETATM   73  H29 UNL     1      -9.440  -1.433  -1.713  1.00  0.00           H  
HETATM   74  H30 UNL     1      -9.269   1.009  -3.082  1.00  0.00           H  
HETATM   75  H31 UNL     1      -8.199   3.201  -1.523  1.00  0.00           H  
HETATM   76  H32 UNL     1      -9.906   3.007  -1.088  1.00  0.00           H  
HETATM   77  H33 UNL     1      -9.788   4.580  -2.938  1.00  0.00           H  
HETATM   78  H34 UNL     1     -10.629   3.039  -3.404  1.00  0.00           H  
HETATM   79  H35 UNL     1      -9.200   2.851  -5.646  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3    4   32
CONECT    3   48   49   50
CONECT    4    5   51   52
CONECT    5    6
CONECT    6    7    7    8    9
CONECT    8   53
CONECT    9   10
CONECT   10   11   11   12   13
CONECT   12   54
CONECT   13   14
CONECT   14   15   55   56
CONECT   15   16   30   57
CONECT   16   17
CONECT   17   18   28   58
CONECT   18   19   27
CONECT   19   20   20   59
CONECT   20   21
CONECT   21   22   22   27
CONECT   22   23   24
CONECT   23   60   61
CONECT   24   25   25
CONECT   25   26   62
CONECT   26   27   27
CONECT   28   29   30   63
CONECT   29   64
CONECT   30   31   65
CONECT   31   66
CONECT   32   33   34   67
CONECT   33   68
CONECT   34   35   35   36
CONECT   36   37   69
CONECT   37   38   70   71
CONECT   38   39   72   73
CONECT   39   40   40   41
CONECT   41   42   74
CONECT   42   43   75   76
CONECT   43   44   77   78
CONECT   44   79
END
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SMILES for #<Metabolite:0x00007f923cb12170>

CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCS
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INCHI for #<Metabolite:0x00007f923cb12170>

InChI=1S/C21H35N7O13P2S/c1-21(2,16(32)19(33)24-4-3-12(29)23-5-6-44)8-39-43(36,37)41-42(34,35)38-7-11-14(30)15(31)20(40-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-32,44H,3-8H2,1-2H3,(H,23,29)(H,24,33)(H,34,35)(H,36,37)(H2,22,25,26)/t11-,14-,15-,16+,20-/m1/s1
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Synonyms
ValueSource
Dephospho-CoAChEBI
Dephosphocoenzyme AChEBI
3'-Dephospho-CoAKegg
Dephospho CoAMeSH
DpCoAMeSH
2'-(5''-Triphosphoribosyl)-3'-dephospho-CoAMeSH
3'-Desphospho-coenzyme AMeSH
Desphospho-CoAMeSH
3'-Dephospho-coenzyme AHMDB
3'-Dephosphocoenzyme AHMDB
3'-O-Dephosphonocoenzyme AHMDB
3’-Dephospho-CoAHMDB
3’-Dephospho-coenzyme AHMDB
3’-Dephosphocoenzyme AHMDB
3’-O-Dephosphonocoenzyme AHMDB
Dephospho-coenzyme AHMDB
Molecular FormulaC21H35N7O13P2S
Average Mass687.554
Monoisotopic Mass687.148877955
IUPAC Name[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy][(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphinic acid
Traditional Name3'-dephospho-coa
CAS Registry Number3633-59-8
SMILES
CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCS
InChI Identifier
InChI=1S/C21H35N7O13P2S/c1-21(2,16(32)19(33)24-4-3-12(29)23-5-6-44)8-39-43(36,37)41-42(34,35)38-7-11-14(30)15(31)20(40-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-32,44H,3-8H2,1-2H3,(H,23,29)(H,24,33)(H,34,35)(H,36,37)(H2,22,25,26)/t11-,14-,15-,16+,20-/m1/s1
InChI KeyKDTSHFARGAKYJN-IBOSZNHHSA-N