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

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 00:37:24 UTC

Update Date

2024-10-11 04:56:16 UTC

Metabolite ID

MMDBc0031151

Metabolite Identification

Common Name

3'-dephospho-CoA

Description

3'-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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  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

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


  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

$$$$

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

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

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

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

Synonyms

Value	Source
Dephospho-CoA	ChEBI
Dephosphocoenzyme A	ChEBI
3'-Dephospho-CoA	Kegg
Dephospho CoA	MeSH
DpCoA	MeSH
2'-(5''-Triphosphoribosyl)-3'-dephospho-CoA	MeSH
3'-Desphospho-coenzyme A	MeSH
Desphospho-CoA	MeSH
3'-Dephospho-coenzyme A	HMDB
3'-Dephosphocoenzyme A	HMDB
3'-O-Dephosphonocoenzyme A	HMDB
3’-Dephospho-CoA	HMDB
3’-Dephospho-coenzyme A	HMDB
3’-Dephosphocoenzyme A	HMDB
3’-O-Dephosphonocoenzyme A	HMDB
Dephospho-coenzyme A	HMDB

Molecular Formula

C₂₁H₃₅N₇O₁₃P₂S

Average Mass

687.554

Monoisotopic Mass

687.148877955

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 Name

3'-dephospho-coa

CAS Registry Number

3633-59-8

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 Key

KDTSHFARGAKYJN-IBOSZNHHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine ribonucleoside diphosphates. These are purine ribobucleotides with diphosphate group linked to the ribose moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine ribonucleotides

Direct Parent

Purine ribonucleoside diphosphates

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

adenosine 5'-phosphate (CHEBI:15468 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	2.56 g/L	ALOGPS
logP	-0.98	ALOGPS
logP	-5.3	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	4.01	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	300.03 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	151.87 m³·mol⁻¹	ChemAxon
Polarizability	63.64 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-052r-3019602000-8f7d5837950327bad269	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-000i-0010009000-a1396569e10326789a1c	2021-09-20	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0040-2910618000-58e100b1447a771ecd7c	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-1910200000-ba57f132dee9798389fa	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a7i-3900000000-d382c7ac6874be7ea151	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0000009000-6bb1727ae8d28e18aad4	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-2900023000-137fd3830c40fcb18b8f	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05r0-4823906000-d707e02b69f32a1d64dd	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-2930102000-19d2796dee5d14788e39	2015-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-3930000000-d4541feacee9a6c7a4e3	2015-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-4900000000-1307cbce80b215d981b9	2015-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0800009000-9da226b219deabf5a54d	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01p9-3960003000-62455c2483de897db0c6	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-1190000000-82c68976d04b3fab53ee	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Lysosome

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0191790	Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	Unknown	P22413	Homo sapiens
MMDBp0191865	Ectonucleotide pyrophosphatase/phosphodiesterase family member 3	Unknown	O14638	Homo sapiens
MMDBp0193312	Bifunctional coenzyme A synthase	Enzyme	Q13057	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	532	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool; Human sputum; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human subgingival plaque; Human saliva; Cattle ; Turkey ; Dog ; Chicken ; River trout ; Rat ; Sheep ; Lion	Unknown; Metabolic reconstruction
Bacteria	Firmicutes	507	Human feces; Human pleural fluid plaque; Pig ; Human sputum; Human ; Human subgingival plaque; Human saliva; Human urine; Human mucosa; Human supragingival plaque; Cattle ; Catfish	Metabolic reconstruction
Bacteria	Actinobacteria	172	Human feces; Human sputum; Human bronchial brush; Human nasopharyngeal swab; Human pleural fluid plaque; Human dental plaque; Human ; Cattle	Metabolic reconstruction
Bacteria	Verrucomicrobia	3	Human ; Human feces	Metabolic reconstruction
Bacteria	Bacteroidetes	122	Human feces; Human appendix biopsy; Human ; Human stool; Human saliva	Metabolic reconstruction
Bacteria	Synergistetes	3	Human feces	Metabolic reconstruction
Bacteria	Spirochaetes	19	Human feces; Human ; Relapsing fever tick ; Pig	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria	Fusobacteria	19	Human feces; Human	Metabolic reconstruction
Archaea	Euryarchaeota	5		Metabolic reconstruction
Bacteria	Candidatus melainabacteria	1	Human feces	Metabolic reconstruction
Bacteria	Tenericutes	10	Human feces; Human ; Goat	Metabolic reconstruction
Bacteria	Planctomycetes	2	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction
Eukaryota/Fungi	Ascomycota	2	Human feces; Human saliva	Unknown
Bacteria	Aquificae	1
Bacteria	Chlamydiae	8	Human ; Sheep ; Cat
Bacteria	Chlorobi	9
Bacteria	Chloroflexi	10
Bacteria	Deinococcus-thermus	5
Bacteria	Cyanobacteria	34	Human
Bacteria	nah	1
Bacteria	Thermotogae	8
Archaea/Archaea	Euryarchaeota	35		Metabolic reconstruction
Bacteria	Dictyoglomi	2
Archaea/Archaea	Crenarchaeota	21		Metabolic reconstruction
Bacteria	Nitrospirae	1
Archaea/Archaea	Thaumarchaeota	2		Metabolic reconstruction
Archaea/Archaea	Korarchaeota	1

Exposure Sources

Source Type	Activity	Data Source	Reference
Drugs	Antimicrobial	U.S. Environmental Protection Agency	CompTox
Cosmetics	Not Available	U.S. Environmental Protection Agency	CompTox
Domestics	Not Available	U.S. Environmental Protection Agency	CompTox

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0001373

DrugBank ID

DB03170

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

444485

PDB ID

Not Available

ChEBI ID

15468

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Haugen HF, Skrede S: Nucleotide pyrophosphatase and phosphodiesterase I. Demonstration of activity in normal serum, and an increase in cholestatic liver disease. Scand J Gastroenterol. 1976;11(2):121-7. [PubMed:4880 ]

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

MOL for #<Metabolite:0x00007fdb708ae028>

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Structure for #<Metabolite:0x00007fdb708ae028>

3D Structure for #<Metabolite:0x00007fdb708ae028>