Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (3) Show 3 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2021-09-14 14:59:12 UTC

HMDB ID

HMDB0001373

Secondary Accession Numbers

HMDB01373

Metabolite Identification

Common Name

Dephospho-CoA

Description

Dephospho-CoA, also known as 3'-dephospho-CoA, belongs to the class of organic compounds known as purine ribonucleoside diphosphates. These are purine ribonucleosides with a diphosphate group linked to the ribose moiety. Thus, dephospho-CoA is considered to be a fatty ester lipid molecule. Dephospho-CoA is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, dephospho-CoA has been detected, but not quantified in, several different foods, such as wild leeks, summer savouries, arctic blackberries, biscuits, and persimmons. This could make dephospho-CoA a potential biomarker for the consumption of these foods. Dephospho-CoA is an intermediate in pantothenate and CoA biosynthesis. It is a substrate for bifunctional coenzyme A synthase which contains the dephospho-CoA kinase (EC 2.7.1.24). This enzyme catalyzes the final step in CoA biosynthesis: the phosphorylation of the 3'-hydroxyl group of ribose using ATP as a phosphate donor. The reaction is ATP + 3'-dephospho-CoA = ADP + CoA.

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>
HMDB0001373

> <DATABASE_NAME>
hmdb

> <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

View in JSmol View NMR Assignments View Stereo Labels

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

Chemical Formula

C₂₁H₃₅N₇O₁₃P₂S

Average Molecular Weight

687.554

Monoisotopic Molecular Weight

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 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	Not Available	232.511	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000121
[M+H]+	Not Available	239.53	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000121

Predicted Molecular 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	221.822	30932474
DeepCCS	[M-H]-	219.927	30932474
DeepCCS	[M-2H]-	253.421	30932474
DeepCCS	[M+Na]+	227.6	30932474
AllCCS	[M+H]+	233.9	32859911
AllCCS	[M+H-H2O]+	233.6	32859911
AllCCS	[M+NH4]+	234.2	32859911
AllCCS	[M+Na]+	234.3	32859911
AllCCS	[M-H]-	232.3	32859911
AllCCS	[M+Na-2H]-	235.2	32859911
AllCCS	[M+HCOO]-	238.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.44 minutes	32390414
Predicted by Siyang on May 30, 2022	10.1722 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.19 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	407.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1669.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	165.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	86.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	149.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	74.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	340.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	427.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	606.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	632.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	310.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	842.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	242.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	192.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	397.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	277.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	336.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dephospho-CoA	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	5124.6	Standard polar	33892256
Dephospho-CoA	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	3583.0	Standard non polar	33892256
Dephospho-CoA	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	5740.3	Semi standard non polar	33892256

Spectra

Biological Properties

Cellular Locations

Cytoplasm
Lysosome

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Pantothenate and CoA Biosynthesis

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

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

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

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 ]

Enzymes

Enzyme Details

1. Ectonucleotide pyrophosphatase/phosphodiesterase family member 1

General function:: Involved in catalytic activity
Specific function:: Involved primarily in ATP hydrolysis at the plasma membrane. Plays a role in regulating pyrophosphate levels, and functions in bone mineralization and soft tissue calcification. In vitro, has a broad specificity, hydrolyzing other nucleoside 5' triphosphates such as GTP, CTP, TTP and UTP to their corresponding monophosphates with release of pyrophosphate and diadenosine polyphosphates, and also 3',5'-cAMP to AMP. May also be involved in the regulation of the availability of nucleotide sugars in the endoplasmic reticulum and Golgi, and the regulation of purinergic signaling. Appears to modulate insulin sensitivity.
Gene Name:: ENPP1
Uniprot ID:: P22413
Molecular weight:: 104923.58

Reactions

Dephospho-CoA + Water → Pantetheine 4'-phosphate + Adenosine monophosphate	details

Enzyme Details

2. Ectonucleotide pyrophosphatase/phosphodiesterase family member 3

General function:: Involved in catalytic activity
Specific function:: Cleaves a variety of phosphodiester and phosphosulfate bonds including deoxynucleotides, nucleotide sugars, and NAD (By similarity).
Gene Name:: ENPP3
Uniprot ID:: O14638
Molecular weight:: 100123.54

Reactions

Dephospho-CoA + Water → Pantetheine 4'-phosphate + Adenosine monophosphate	details

Enzyme Details

3. Bifunctional coenzyme A synthase

General function:: Involved in catalytic activity
Specific function:: Bifunctional enzyme that catalyzes the fourth and fifth sequential steps of CoA biosynthetic pathway. The fourth reaction is catalyzed by the phosphopantetheine adenylyltransferase, coded by the coaD domain; the fifth reaction is catalyzed by the dephospho-CoA kinase, coded by the coaE domain. May act as a point of CoA biosynthesis regulation.
Gene Name:: COASY
Uniprot ID:: Q13057
Molecular weight:: 62328.245

Reactions

Adenosine triphosphate + Pantetheine 4'-phosphate → Pyrophosphate + Dephospho-CoA	details
Adenosine triphosphate + Dephospho-CoA → ADP + Coenzyme A	details

Showing metabocard for Dephospho-CoA (HMDB0001373)

MOL for HMDB0001373 (Dephospho-CoA)

3D MOL for HMDB0001373 (Dephospho-CoA)

3D SDF for HMDB0001373 (Dephospho-CoA)

3D-SDF for HMDB0001373 (Dephospho-CoA)

PDB for HMDB0001373 (Dephospho-CoA)

3D PDB for HMDB0001373 (Dephospho-CoA)

SMILES for HMDB0001373 (Dephospho-CoA)

INCHI for HMDB0001373 (Dephospho-CoA)

Structure for HMDB0001373 (Dephospho-CoA)

3D Structure for HMDB0001373 (Dephospho-CoA)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Enzymes

Reactions

Reactions

Reactions