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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 09:42:24 UTC

Update Date

2021-09-24 09:42:24 UTC

HMDB ID

HMDB0304428

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-methylanthraniloyl-CoA

Description

N-methylanthraniloyl-coa, also known as S-(2-aminobenzoyl)-coa(4-), is a member of the class of compounds known as acyl coas. Acyl coas are organic compounds containing a coenzyme A substructure linked to an acyl chain. N-methylanthraniloyl-coa is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). N-methylanthraniloyl-coa can be found in a number of food items such as rocket salad, cascade huckleberry, wild leek, and grapefruit, which makes N-methylanthraniloyl-coa a potential biomarker for the consumption of these food products.

Structure

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


  Mrv1533007131517152D          

 63 66  0  0  1  0            999 V2000
   -1.4052   -6.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0461   -6.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9863  -10.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3335   -8.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2473   -9.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6661   -7.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4936   -9.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9816   -7.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2280   -7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0702   -7.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8239   -7.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3119   -5.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9124   -8.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8262   -9.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -1.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6491   -7.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -0.5966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8838   -1.2640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1394   -7.0512    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8069   -7.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2450   -7.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2257   -6.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0725   -9.4389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4028   -7.4992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5605   -7.2005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5628   -8.6553    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1937   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -7.3867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7206   -8.3566    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -9.3312   -6.9775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0264   -2.1097    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1998   -3.2137    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0347   -3.2748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6646   -3.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6344   -2.1319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9102   -4.0186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512   -4.1910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820   -2.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6444   -4.9253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -2.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8169   -3.2843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5867   -2.6617    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1495   -2.7994    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307   -4.1048    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4913   -8.1335    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282   -1.8239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432   -1.3316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288   -0.4794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8931   -6.7156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986    0.1999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 16  6  2  0  0  0  0
 17  7  2  0  0  0  0
 17 16  1  0  0  0  0
 18 12  1  1  0  0  0
 19  8  1  0  0  0  0
 22 18  1  0  0  0  0
 22 21  1  0  0  0  0
 24 20  2  0  0  0  0
 25 20  1  0  0  0  0
 26 23  1  0  0  0  0
 27 21  1  0  0  0  0
 28 16  1  0  0  0  0
 29  1  1  0  0  0  0
 29  2  1  0  0  0  0
 29 13  1  0  0  0  0
 29 23  1  0  0  0  0
 30 24  1  0  0  0  0
 31  3  1  0  0  0  0
 31 17  1  0  0  0  0
 32 10  1  4  0  0  0
 32 19  2  0  0  0  0
 33  9  1  4  0  0  0
 33 26  2  0  0  0  0
 34 14  2  0  0  0  0
 34 24  1  0  0  0  0
 35 14  1  0  0  0  0
 35 25  2  0  0  0  0
 36 15  2  0  0  0  0
 36 20  1  0  0  0  0
 37 15  1  0  0  0  0
 37 25  1  0  0  0  0
 27 37  1  1  0  0  0
 38 19  1  0  0  0  0
 21 39  1  6  0  0  0
 23 40  1  6  0  0  0
 41 26  1  0  0  0  0
 42 28  2  0  0  0  0
 50 12  1  0  0  0  0
 51 13  1  0  0  0  0
 52 18  1  0  0  0  0
 52 27  1  0  0  0  0
 22 53  1  1  0  0  0
 55 43  1  0  0  0  0
 55 44  1  0  0  0  0
 55 45  2  0  0  0  0
 55 53  1  0  0  0  0
 56 46  1  0  0  0  0
 56 47  2  0  0  0  0
 56 50  1  0  0  0  0
 56 54  1  0  0  0  0
 57 48  1  0  0  0  0
 57 49  2  0  0  0  0
 57 51  1  0  0  0  0
 57 54  1  0  0  0  0
 58 11  1  0  0  0  0
 58 28  1  0  0  0  0
 18 59  1  6  0  0  0
 21 60  1  1  0  0  0
 22 61  1  1  0  0  0
 23 62  1  6  0  0  0
 27 63  1  6  0  0  0
M  CHG  4  38  -1  41  -1  43  -1  44  -1
M  END

HMDB0304428
     RDKit          3D
N-methylanthraniloyl-CoA
 97100  0  0  0  0  0  0  0  0999 V2000
   13.7594    0.9759    3.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5751    0.8236    3.0125 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6210   -0.0202    1.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9100   -0.5093    1.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0928   -1.2788    0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0122   -1.5747   -0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7476   -1.0948   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5289   -0.3122    1.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2067    0.1261    1.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0581    0.7509    2.6095 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7463   -0.0614    0.5780 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6443   -0.8136   -0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1668   -0.7253   -1.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8750    0.6731   -1.6067 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7243    1.1621   -1.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5044    2.5614   -1.5832 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.5346    0.3115   -1.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9887    0.6343    0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8320   -0.1270    0.4770 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6017    0.1998    0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6878   -0.7799    0.8052 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.1700    1.4943   -0.1294 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4785    2.2220    0.8510 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2032    1.4132   -1.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9090    0.6683   -2.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0114    2.8813   -1.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1223    0.8112   -0.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8993    0.8069   -2.1138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4291    0.1478   -1.8163 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.8261    0.6200   -0.4159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5934    0.7229   -2.8888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4371   -1.5232   -1.8227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3274   -2.0894   -0.5025 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.2938   -3.6206   -0.4926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5920   -1.5038    0.9044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9392   -1.5967   -0.5559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6725   -2.3516   -1.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1093   -1.8770   -1.4882 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7144   -2.0044   -0.2547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5189   -0.8830   -0.0790 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.9719   -0.7147    1.2557 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2193   -1.1091    1.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4002   -0.8451    2.9433 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2751   -0.2814    3.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9207    0.1897    4.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8203    0.1155    5.7311 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6812    0.7162    4.7546 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8356    0.7792    3.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1644    0.3279    2.4777 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3905   -0.1996    2.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5605    0.2076   -0.5491 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1755    1.4266   -0.6973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1717   -0.4195   -1.8876 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2482   -0.1718   -2.7453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8066    0.6328   -4.1420 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.3164   -0.3474   -5.2066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6502    1.8308   -3.8570 O   0  0  0  0  0  1  0  0  0  0  0  0
  -10.1815    1.3870   -4.7799 O   0  0  0  0  0  1  0  0  0  0  0  0
   14.1611   -0.0512    4.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4317    1.4317    4.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4793    1.5835    3.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7455    1.3702    3.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7725   -0.2796    2.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0866   -1.6629    0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1327   -2.1982   -1.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9512   -1.3774   -0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8347   -1.9083   -1.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2626   -0.3155   -1.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5280   -1.3061   -0.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1513   -1.1552   -2.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7830    0.6317   -2.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7082   -0.7628   -1.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8221    1.7220    0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8424    0.4435    0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9936    2.1465   -0.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0712    1.5883    1.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1971    0.1959   -3.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5147   -0.1906   -2.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6098    1.3694   -2.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9792    3.2491   -2.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8167    2.9852   -2.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2904    3.4053   -0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6839    1.4000   -0.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558   -0.2225   -0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7350    0.0905   -3.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2463   -2.2281    1.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2988   -2.2098   -2.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5968   -3.4043   -1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6477   -2.5297   -2.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3278   -0.9219   -0.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9820   -1.5791    1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8021    0.4430    5.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5420   -0.2572    6.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8582    1.2255    3.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6656    0.2860    0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6187    2.1307   -0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2161   -0.0433   -2.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 45 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 40 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 55 58  1  0
  8  3  1  0
 53 38  1  0
 50 41  1  0
 50 44  1  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
  2 62  1  0
  4 63  1  0
  5 64  1  0
  6 65  1  0
  7 66  1  0
 12 67  1  0
 12 68  1  0
 13 69  1  0
 13 70  1  0
 17 71  1  0
 17 72  1  0
 18 73  1  0
 18 74  1  0
 22 75  1  6
 23 76  1  0
 25 77  1  0
 25 78  1  0
 25 79  1  0
 26 80  1  0
 26 81  1  0
 26 82  1  0
 27 83  1  0
 27 84  1  0
 31 85  1  0
 35 86  1  0
 37 87  1  0
 37 88  1  0
 38 89  1  6
 40 90  1  6
 42 91  1  0
 46 92  1  0
 46 93  1  0
 48 94  1  0
 51 95  1  1
 52 96  1  0
 53 97  1  6
M  CHG  4  16  -1  21  -1  57  -1  58  -1
M  END


  Mrv1533007131517152D          

 63 66  0  0  1  0            999 V2000
   -1.4052   -6.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0461   -6.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9863  -10.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3335   -8.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2473   -9.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6661   -7.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4936   -9.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9816   -7.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2280   -7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0702   -7.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8239   -7.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3119   -5.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9124   -8.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8262   -9.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -1.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6491   -7.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -0.5966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8838   -1.2640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1394   -7.0512    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8069   -7.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2450   -7.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2257   -6.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0725   -9.4389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4028   -7.4992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5605   -7.2005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5628   -8.6553    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1937   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -7.3867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7206   -8.3566    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -9.3312   -6.9775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0264   -2.1097    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1998   -3.2137    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0347   -3.2748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6646   -3.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6344   -2.1319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9102   -4.0186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512   -4.1910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820   -2.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6444   -4.9253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -2.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8169   -3.2843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5867   -2.6617    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1495   -2.7994    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307   -4.1048    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4913   -8.1335    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282   -1.8239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432   -1.3316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288   -0.4794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8931   -6.7156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986    0.1999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 16  6  2  0  0  0  0
 17  7  2  0  0  0  0
 17 16  1  0  0  0  0
 18 12  1  1  0  0  0
 19  8  1  0  0  0  0
 22 18  1  0  0  0  0
 22 21  1  0  0  0  0
 24 20  2  0  0  0  0
 25 20  1  0  0  0  0
 26 23  1  0  0  0  0
 27 21  1  0  0  0  0
 28 16  1  0  0  0  0
 29  1  1  0  0  0  0
 29  2  1  0  0  0  0
 29 13  1  0  0  0  0
 29 23  1  0  0  0  0
 30 24  1  0  0  0  0
 31  3  1  0  0  0  0
 31 17  1  0  0  0  0
 32 10  1  4  0  0  0
 32 19  2  0  0  0  0
 33  9  1  4  0  0  0
 33 26  2  0  0  0  0
 34 14  2  0  0  0  0
 34 24  1  0  0  0  0
 35 14  1  0  0  0  0
 35 25  2  0  0  0  0
 36 15  2  0  0  0  0
 36 20  1  0  0  0  0
 37 15  1  0  0  0  0
 37 25  1  0  0  0  0
 27 37  1  1  0  0  0
 38 19  1  0  0  0  0
 21 39  1  6  0  0  0
 23 40  1  6  0  0  0
 41 26  1  0  0  0  0
 42 28  2  0  0  0  0
 50 12  1  0  0  0  0
 51 13  1  0  0  0  0
 52 18  1  0  0  0  0
 52 27  1  0  0  0  0
 22 53  1  1  0  0  0
 55 43  1  0  0  0  0
 55 44  1  0  0  0  0
 55 45  2  0  0  0  0
 55 53  1  0  0  0  0
 56 46  1  0  0  0  0
 56 47  2  0  0  0  0
 56 50  1  0  0  0  0
 56 54  1  0  0  0  0
 57 48  1  0  0  0  0
 57 49  2  0  0  0  0
 57 51  1  0  0  0  0
 57 54  1  0  0  0  0
 58 11  1  0  0  0  0
 58 28  1  0  0  0  0
 18 59  1  6  0  0  0
 21 60  1  1  0  0  0
 22 61  1  1  0  0  0
 23 62  1  6  0  0  0
 27 63  1  6  0  0  0
M  CHG  4  38  -1  41  -1  43  -1  44  -1
M  END
> <DATABASE_ID>
HMDB0304428

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](O)(C([O-])=NCCC([O-])=NCCSC(=O)C1=CC=CC=C1NC)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H43N8O17P3S/c1-29(2,23(40)26(41)33-9-8-19(38)32-10-11-58-28(42)16-6-4-5-7-17(16)31-3)13-51-57(48,49)54-56(46,47)50-12-18-22(53-55(43,44)45)21(39)27(52-18)37-15-36-20-24(30)34-14-35-25(20)37/h4-7,14-15,18,21-23,27,31,39-40H,8-13H2,1-3H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,30,34,35)(H2,43,44,45)/p-4/t18-,21-,22-,23+,27-/m1/s1

> <INCHI_KEY>
DYCZFHXLKCLDQL-SXQYHYLKSA-J

> <FORMULA>
C29H39N8O17P3S

> <MOLECULAR_WEIGHT>
896.65

> <EXACT_MASS>
896.138868315

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
81.18569760442588

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[2-(methylamino)benzoylsulfanyl]ethyl}carboximidato)ethyl]butanecarboximidate

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
-2.1091342176139247

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.895019694735315

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.81995933786486

> <JCHEM_PKA_STRONGEST_BASIC>
4.878045896408599

> <JCHEM_POLAR_SURFACE_AREA>
393.9600000000001

> <JCHEM_REFRACTIVITY>
222.97290000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-[2-({2-[2-(methylamino)benzoylsulfanyl]ethyl}carboximidato)ethyl]butanecarboximidate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304428
     RDKit          3D
N-methylanthraniloyl-CoA
 97100  0  0  0  0  0  0  0  0999 V2000
   13.7594    0.9759    3.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5751    0.8236    3.0125 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6210   -0.0202    1.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9100   -0.5093    1.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0928   -1.2788    0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0122   -1.5747   -0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7476   -1.0948   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5289   -0.3122    1.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2067    0.1261    1.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0581    0.7509    2.6095 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7463   -0.0614    0.5780 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6443   -0.8136   -0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1668   -0.7253   -1.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8750    0.6731   -1.6067 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7243    1.1621   -1.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5044    2.5614   -1.5832 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.5346    0.3115   -1.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9887    0.6343    0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8320   -0.1270    0.4770 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6017    0.1998    0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6878   -0.7799    0.8052 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.1700    1.4943   -0.1294 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4785    2.2220    0.8510 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2032    1.4132   -1.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9090    0.6683   -2.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0114    2.8813   -1.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1223    0.8112   -0.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8993    0.8069   -2.1138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4291    0.1478   -1.8163 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.8261    0.6200   -0.4159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5934    0.7229   -2.8888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4371   -1.5232   -1.8227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3274   -2.0894   -0.5025 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.2938   -3.6206   -0.4926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5920   -1.5038    0.9044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9392   -1.5967   -0.5559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6725   -2.3516   -1.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1093   -1.8770   -1.4882 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7144   -2.0044   -0.2547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5189   -0.8830   -0.0790 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.9719   -0.7147    1.2557 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2193   -1.1091    1.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4002   -0.8451    2.9433 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2751   -0.2814    3.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9207    0.1897    4.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8203    0.1155    5.7311 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6812    0.7162    4.7546 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8356    0.7792    3.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1644    0.3279    2.4777 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3905   -0.1996    2.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5605    0.2076   -0.5491 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1755    1.4266   -0.6973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1717   -0.4195   -1.8876 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2482   -0.1718   -2.7453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8066    0.6328   -4.1420 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.3164   -0.3474   -5.2066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6502    1.8308   -3.8570 O   0  0  0  0  0  1  0  0  0  0  0  0
  -10.1815    1.3870   -4.7799 O   0  0  0  0  0  1  0  0  0  0  0  0
   14.1611   -0.0512    4.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4317    1.4317    4.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4793    1.5835    3.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7455    1.3702    3.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7725   -0.2796    2.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0866   -1.6629    0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1327   -2.1982   -1.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9512   -1.3774   -0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8347   -1.9083   -1.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2626   -0.3155   -1.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5280   -1.3061   -0.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1513   -1.1552   -2.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7830    0.6317   -2.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7082   -0.7628   -1.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8221    1.7220    0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8424    0.4435    0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9936    2.1465   -0.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0712    1.5883    1.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1971    0.1959   -3.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5147   -0.1906   -2.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6098    1.3694   -2.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9792    3.2491   -2.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8167    2.9852   -2.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2904    3.4053   -0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6839    1.4000   -0.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558   -0.2225   -0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7350    0.0905   -3.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2463   -2.2281    1.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2988   -2.2098   -2.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5968   -3.4043   -1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6477   -2.5297   -2.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3278   -0.9219   -0.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9820   -1.5791    1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8021    0.4430    5.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5420   -0.2572    6.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8582    1.2255    3.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6656    0.2860    0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6187    2.1307   -0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2161   -0.0433   -2.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 45 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 40 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 55 58  1  0
  8  3  1  0
 53 38  1  0
 50 41  1  0
 50 44  1  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
  2 62  1  0
  4 63  1  0
  5 64  1  0
  6 65  1  0
  7 66  1  0
 12 67  1  0
 12 68  1  0
 13 69  1  0
 13 70  1  0
 17 71  1  0
 17 72  1  0
 18 73  1  0
 18 74  1  0
 22 75  1  6
 23 76  1  0
 25 77  1  0
 25 78  1  0
 25 79  1  0
 26 80  1  0
 26 81  1  0
 26 82  1  0
 27 83  1  0
 27 84  1  0
 31 85  1  0
 35 86  1  0
 37 87  1  0
 37 88  1  0
 38 89  1  6
 40 90  1  6
 42 91  1  0
 46 92  1  0
 46 93  1  0
 48 94  1  0
 51 95  1  1
 52 96  1  0
 53 97  1  6
M  CHG  4  16  -1  21  -1  57  -1  58  -1
M  END

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0      -2.623 -11.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.686 -11.792   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -16.774 -19.151   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -21.156 -15.740   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -20.995 -17.272   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -19.910 -14.835   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -19.588 -17.898   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.299 -13.720   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.892 -14.346   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -13.198 -14.904   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -14.605 -14.277   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.061  -2.789   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.316 -10.099   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -18.503 -15.461   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -18.342 -16.993   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.185  -1.884   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -10.545 -14.625   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.555  -1.114   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.650  -2.359   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.994 -13.162   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.239 -14.067   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -17.257 -14.556   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.155 -11.631   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       4.924   5.923   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0     -16.935 -17.619   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0     -11.952 -13.999   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0      -6.646 -13.441   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0       6.258   3.613   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0       4.924   1.303   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0       2.126   1.597   0.000  0.00  0.00           N+0
HETATM   38  O   UNK     0     -10.384 -16.157   0.000  0.00  0.00           O-1
HETATM   39  O   UNK     0       4.095  -1.114   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -2.587 -13.789   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -5.078 -15.599   0.000  0.00  0.00           O-1
HETATM   42  O   UNK     0     -17.418 -13.025   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -0.049  -3.938   0.000  0.00  0.00           O-1
HETATM   44  O   UNK     0       2.240  -5.999   0.000  0.00  0.00           O-1
HETATM   45  O   UNK     0       0.065  -6.113   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -1.241  -6.471   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -3.051  -3.980   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -1.699  -7.501   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -4.762  -7.823   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -0.900  -4.320   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -3.070  -9.194   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       0.185  -0.344   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       2.126  -3.824   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -3.392  -6.131   0.000  0.00  0.00           O+0
HETATM   55  P   UNK     0       1.095  -4.969   0.000  0.00  0.00           P+0
HETATM   56  P   UNK     0      -2.146  -5.226   0.000  0.00  0.00           P+0
HETATM   57  P   UNK     0      -3.231  -7.662   0.000  0.00  0.00           P+0
HETATM   58  S   UNK     0     -15.850 -15.183   0.000  0.00  0.00           S+0
HETATM   59  H   UNK     0       0.426  -3.405   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.254  -2.486   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.174  -0.895   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.400 -12.536   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.171   0.373   0.000  0.00  0.00           H+0
CONECT    1   29                                                            
CONECT    2   29                                                            
CONECT    3   31                                                            
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4   16                                                       
CONECT    7    5   17                                                       
CONECT    8    9   19                                                       
CONECT    9    8   33                                                       
CONECT   10   11   32                                                       
CONECT   11   10   58                                                       
CONECT   12   18   50                                                       
CONECT   13   29   51                                                       
CONECT   14   34   35                                                       
CONECT   15   36   37                                                       
CONECT   16    6   17   28                                                  
CONECT   17    7   16   31                                                  
CONECT   18   12   22   52   59                                             
CONECT   19    8   32   38                                                  
CONECT   20   24   25   36                                                  
CONECT   21   22   27   39   60                                             
CONECT   22   18   21   53   61                                             
CONECT   23   26   29   40   62                                             
CONECT   24   20   30   34                                                  
CONECT   25   20   35   37                                                  
CONECT   26   23   33   41                                                  
CONECT   27   21   37   52   63                                             
CONECT   28   16   42   58                                                  
CONECT   29    1    2   13   23                                             
CONECT   30   24                                                            
CONECT   31    3   17                                                       
CONECT   32   10   19                                                       
CONECT   33    9   26                                                       
CONECT   34   14   24                                                       
CONECT   35   14   25                                                       
CONECT   36   15   20                                                       
CONECT   37   15   25   27                                                  
CONECT   38   19                                                            
CONECT   39   21                                                            
CONECT   40   23                                                            
CONECT   41   26                                                            
CONECT   42   28                                                            
CONECT   43   55                                                            
CONECT   44   55                                                            
CONECT   45   55                                                            
CONECT   46   56                                                            
CONECT   47   56                                                            
CONECT   48   57                                                            
CONECT   49   57                                                            
CONECT   50   12   56                                                       
CONECT   51   13   57                                                       
CONECT   52   18   27                                                       
CONECT   53   22   55                                                       
CONECT   54   56   57                                                       
CONECT   55   43   44   45   53                                             
CONECT   56   46   47   50   54                                             
CONECT   57   48   49   51   54                                             
CONECT   58   11   28                                                       
CONECT   59   18                                                            
CONECT   60   21                                                            
CONECT   61   22                                                            
CONECT   62   23                                                            
CONECT   63   27                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  132    0
END

COMPND    HMDB0304428
HETATM    1  C1  UNL     1      13.759   0.976   3.883  1.00  0.00           C  
HETATM    2  N1  UNL     1      12.575   0.824   3.013  1.00  0.00           N  
HETATM    3  C2  UNL     1      12.621  -0.020   1.879  1.00  0.00           C  
HETATM    4  C3  UNL     1      13.910  -0.509   1.552  1.00  0.00           C  
HETATM    5  C4  UNL     1      14.093  -1.279   0.455  1.00  0.00           C  
HETATM    6  C5  UNL     1      13.012  -1.575  -0.330  1.00  0.00           C  
HETATM    7  C6  UNL     1      11.748  -1.095  -0.008  1.00  0.00           C  
HETATM    8  C7  UNL     1      11.529  -0.312   1.100  1.00  0.00           C  
HETATM    9  C8  UNL     1      10.207   0.126   1.467  1.00  0.00           C  
HETATM   10  O1  UNL     1      10.058   0.751   2.610  1.00  0.00           O  
HETATM   11  S1  UNL     1       8.746  -0.061   0.578  1.00  0.00           S  
HETATM   12  C9  UNL     1       8.644  -0.814  -0.986  1.00  0.00           C  
HETATM   13  C10 UNL     1       7.167  -0.725  -1.527  1.00  0.00           C  
HETATM   14  N2  UNL     1       6.875   0.673  -1.607  1.00  0.00           N  
HETATM   15  C11 UNL     1       5.724   1.162  -1.494  1.00  0.00           C  
HETATM   16  O2  UNL     1       5.504   2.561  -1.583  1.00  0.00           O1-
HETATM   17  C12 UNL     1       4.535   0.312  -1.262  1.00  0.00           C  
HETATM   18  C13 UNL     1       3.989   0.634   0.135  1.00  0.00           C  
HETATM   19  N3  UNL     1       2.832  -0.127   0.477  1.00  0.00           N  
HETATM   20  C14 UNL     1       1.602   0.200   0.381  1.00  0.00           C  
HETATM   21  O3  UNL     1       0.688  -0.780   0.805  1.00  0.00           O1-
HETATM   22  C15 UNL     1       1.170   1.494  -0.129  1.00  0.00           C  
HETATM   23  O4  UNL     1       0.479   2.222   0.851  1.00  0.00           O  
HETATM   24  C16 UNL     1       0.203   1.413  -1.306  1.00  0.00           C  
HETATM   25  C17 UNL     1       0.909   0.668  -2.417  1.00  0.00           C  
HETATM   26  C18 UNL     1       0.011   2.881  -1.735  1.00  0.00           C  
HETATM   27  C19 UNL     1      -1.122   0.811  -0.944  1.00  0.00           C  
HETATM   28  O5  UNL     1      -1.899   0.807  -2.114  1.00  0.00           O  
HETATM   29  P1  UNL     1      -3.429   0.148  -1.816  1.00  0.00           P  
HETATM   30  O6  UNL     1      -3.826   0.620  -0.416  1.00  0.00           O  
HETATM   31  O7  UNL     1      -4.593   0.723  -2.889  1.00  0.00           O  
HETATM   32  O8  UNL     1      -3.437  -1.523  -1.823  1.00  0.00           O  
HETATM   33  P2  UNL     1      -4.327  -2.089  -0.503  1.00  0.00           P  
HETATM   34  O9  UNL     1      -4.294  -3.621  -0.493  1.00  0.00           O  
HETATM   35  O10 UNL     1      -3.592  -1.504   0.904  1.00  0.00           O  
HETATM   36  O11 UNL     1      -5.939  -1.597  -0.556  1.00  0.00           O  
HETATM   37  C20 UNL     1      -6.672  -2.352  -1.478  1.00  0.00           C  
HETATM   38  C21 UNL     1      -8.109  -1.877  -1.488  1.00  0.00           C  
HETATM   39  O12 UNL     1      -8.714  -2.004  -0.255  1.00  0.00           O  
HETATM   40  C22 UNL     1      -9.519  -0.883  -0.079  1.00  0.00           C  
HETATM   41  N4  UNL     1      -9.972  -0.715   1.256  1.00  0.00           N  
HETATM   42  C23 UNL     1     -11.219  -1.109   1.655  1.00  0.00           C  
HETATM   43  N5  UNL     1     -11.400  -0.845   2.943  1.00  0.00           N  
HETATM   44  C24 UNL     1     -10.275  -0.281   3.378  1.00  0.00           C  
HETATM   45  C25 UNL     1      -9.921   0.190   4.638  1.00  0.00           C  
HETATM   46  N6  UNL     1     -10.820   0.115   5.731  1.00  0.00           N  
HETATM   47  N7  UNL     1      -8.681   0.716   4.755  1.00  0.00           N  
HETATM   48  C26 UNL     1      -7.836   0.779   3.701  1.00  0.00           C  
HETATM   49  N8  UNL     1      -8.164   0.328   2.478  1.00  0.00           N  
HETATM   50  C27 UNL     1      -9.391  -0.200   2.337  1.00  0.00           C  
HETATM   51  C28 UNL     1      -8.560   0.208  -0.549  1.00  0.00           C  
HETATM   52  O13 UNL     1      -9.176   1.427  -0.697  1.00  0.00           O  
HETATM   53  C29 UNL     1      -8.172  -0.420  -1.888  1.00  0.00           C  
HETATM   54  O14 UNL     1      -9.248  -0.172  -2.745  1.00  0.00           O  
HETATM   55  P3  UNL     1      -8.807   0.633  -4.142  1.00  0.00           P  
HETATM   56  O15 UNL     1      -8.316  -0.347  -5.207  1.00  0.00           O  
HETATM   57  O16 UNL     1      -7.650   1.831  -3.857  1.00  0.00           O1-
HETATM   58  O17 UNL     1     -10.181   1.387  -4.780  1.00  0.00           O1-
HETATM   59  H1  UNL     1      14.161  -0.051   4.081  1.00  0.00           H  
HETATM   60  H2  UNL     1      13.432   1.432   4.827  1.00  0.00           H  
HETATM   61  H3  UNL     1      14.479   1.584   3.307  1.00  0.00           H  
HETATM   62  H4  UNL     1      11.746   1.370   3.252  1.00  0.00           H  
HETATM   63  H5  UNL     1      14.773  -0.280   2.165  1.00  0.00           H  
HETATM   64  H6  UNL     1      15.087  -1.663   0.193  1.00  0.00           H  
HETATM   65  H7  UNL     1      13.133  -2.198  -1.230  1.00  0.00           H  
HETATM   66  H8  UNL     1      10.951  -1.377  -0.674  1.00  0.00           H  
HETATM   67  H9  UNL     1       8.835  -1.908  -1.066  1.00  0.00           H  
HETATM   68  H10 UNL     1       9.263  -0.316  -1.766  1.00  0.00           H  
HETATM   69  H11 UNL     1       6.528  -1.306  -0.850  1.00  0.00           H  
HETATM   70  H12 UNL     1       7.151  -1.155  -2.541  1.00  0.00           H  
HETATM   71  H13 UNL     1       3.783   0.632  -2.038  1.00  0.00           H  
HETATM   72  H14 UNL     1       4.708  -0.763  -1.411  1.00  0.00           H  
HETATM   73  H15 UNL     1       3.822   1.722   0.205  1.00  0.00           H  
HETATM   74  H16 UNL     1       4.842   0.444   0.855  1.00  0.00           H  
HETATM   75  H17 UNL     1       1.994   2.147  -0.470  1.00  0.00           H  
HETATM   76  H18 UNL     1       0.071   1.588   1.472  1.00  0.00           H  
HETATM   77  H19 UNL     1       0.197   0.196  -3.125  1.00  0.00           H  
HETATM   78  H20 UNL     1       1.515  -0.191  -2.003  1.00  0.00           H  
HETATM   79  H21 UNL     1       1.610   1.369  -2.875  1.00  0.00           H  
HETATM   80  H22 UNL     1       0.979   3.249  -2.085  1.00  0.00           H  
HETATM   81  H23 UNL     1      -0.817   2.985  -2.441  1.00  0.00           H  
HETATM   82  H24 UNL     1      -0.290   3.405  -0.799  1.00  0.00           H  
HETATM   83  H25 UNL     1      -1.684   1.400  -0.211  1.00  0.00           H  
HETATM   84  H26 UNL     1      -1.056  -0.223  -0.581  1.00  0.00           H  
HETATM   85  H27 UNL     1      -4.735   0.090  -3.651  1.00  0.00           H  
HETATM   86  H28 UNL     1      -3.246  -2.228   1.483  1.00  0.00           H  
HETATM   87  H29 UNL     1      -6.299  -2.210  -2.523  1.00  0.00           H  
HETATM   88  H30 UNL     1      -6.597  -3.404  -1.141  1.00  0.00           H  
HETATM   89  H31 UNL     1      -8.648  -2.530  -2.203  1.00  0.00           H  
HETATM   90  H32 UNL     1     -10.328  -0.922  -0.821  1.00  0.00           H  
HETATM   91  H33 UNL     1     -11.982  -1.579   1.025  1.00  0.00           H  
HETATM   92  H34 UNL     1     -11.802   0.443   5.617  1.00  0.00           H  
HETATM   93  H35 UNL     1     -10.542  -0.257   6.659  1.00  0.00           H  
HETATM   94  H36 UNL     1      -6.858   1.225   3.910  1.00  0.00           H  
HETATM   95  H37 UNL     1      -7.666   0.286   0.103  1.00  0.00           H  
HETATM   96  H38 UNL     1      -8.619   2.131  -0.237  1.00  0.00           H  
HETATM   97  H39 UNL     1      -7.216  -0.043  -2.272  1.00  0.00           H  
CONECT    1    2   59   60   61
CONECT    2    3   62
CONECT    3    4    4    8
CONECT    4    5   63
CONECT    5    6    6   64
CONECT    6    7   65
CONECT    7    8    8   66
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12
CONECT   12   13   67   68
CONECT   13   14   69   70
CONECT   14   15   15
CONECT   15   16   17
CONECT   17   18   71   72
CONECT   18   19   73   74
CONECT   19   20   20
CONECT   20   21   22
CONECT   22   23   24   75
CONECT   23   76
CONECT   24   25   26   27
CONECT   25   77   78   79
CONECT   26   80   81   82
CONECT   27   28   83   84
CONECT   28   29
CONECT   29   30   30   31   32
CONECT   31   85
CONECT   32   33
CONECT   33   34   34   35   36
CONECT   35   86
CONECT   36   37
CONECT   37   38   87   88
CONECT   38   39   53   89
CONECT   39   40
CONECT   40   41   51   90
CONECT   41   42   50
CONECT   42   43   43   91
CONECT   43   44
CONECT   44   45   45   50
CONECT   45   46   47
CONECT   46   92   93
CONECT   47   48   48
CONECT   48   49   94
CONECT   49   50   50
CONECT   51   52   53   95
CONECT   52   96
CONECT   53   54   97
CONECT   54   55
CONECT   55   56   56   57   58
END

HMDB0304428
     RDKit          3D
N-methylanthraniloyl-CoA
 97100  0  0  0  0  0  0  0  0999 V2000
   13.7594    0.9759    3.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5751    0.8236    3.0125 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6210   -0.0202    1.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9100   -0.5093    1.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0928   -1.2788    0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0122   -1.5747   -0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7476   -1.0948   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5289   -0.3122    1.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2067    0.1261    1.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0581    0.7509    2.6095 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7463   -0.0614    0.5780 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6443   -0.8136   -0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1668   -0.7253   -1.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8750    0.6731   -1.6067 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7243    1.1621   -1.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5044    2.5614   -1.5832 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.5346    0.3115   -1.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9887    0.6343    0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8320   -0.1270    0.4770 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6017    0.1998    0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6878   -0.7799    0.8052 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.1700    1.4943   -0.1294 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4785    2.2220    0.8510 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2032    1.4132   -1.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9090    0.6683   -2.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0114    2.8813   -1.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1223    0.8112   -0.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8993    0.8069   -2.1138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4291    0.1478   -1.8163 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.8261    0.6200   -0.4159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5934    0.7229   -2.8888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4371   -1.5232   -1.8227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3274   -2.0894   -0.5025 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.2938   -3.6206   -0.4926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5920   -1.5038    0.9044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9392   -1.5967   -0.5559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6725   -2.3516   -1.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1093   -1.8770   -1.4882 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7144   -2.0044   -0.2547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5189   -0.8830   -0.0790 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.9719   -0.7147    1.2557 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2193   -1.1091    1.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4002   -0.8451    2.9433 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2751   -0.2814    3.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9207    0.1897    4.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8203    0.1155    5.7311 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6812    0.7162    4.7546 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8356    0.7792    3.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1644    0.3279    2.4777 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3905   -0.1996    2.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5605    0.2076   -0.5491 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1755    1.4266   -0.6973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1717   -0.4195   -1.8876 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2482   -0.1718   -2.7453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8066    0.6328   -4.1420 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.3164   -0.3474   -5.2066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6502    1.8308   -3.8570 O   0  0  0  0  0  1  0  0  0  0  0  0
  -10.1815    1.3870   -4.7799 O   0  0  0  0  0  1  0  0  0  0  0  0
   14.1611   -0.0512    4.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4317    1.4317    4.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4793    1.5835    3.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7455    1.3702    3.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7725   -0.2796    2.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0866   -1.6629    0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1327   -2.1982   -1.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9512   -1.3774   -0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8347   -1.9083   -1.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2626   -0.3155   -1.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5280   -1.3061   -0.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1513   -1.1552   -2.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7830    0.6317   -2.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7082   -0.7628   -1.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8221    1.7220    0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8424    0.4435    0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9936    2.1465   -0.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0712    1.5883    1.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1971    0.1959   -3.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5147   -0.1906   -2.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6098    1.3694   -2.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9792    3.2491   -2.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8167    2.9852   -2.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2904    3.4053   -0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6839    1.4000   -0.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558   -0.2225   -0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7350    0.0905   -3.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2463   -2.2281    1.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2988   -2.2098   -2.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5968   -3.4043   -1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6477   -2.5297   -2.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3278   -0.9219   -0.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9820   -1.5791    1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8021    0.4430    5.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5420   -0.2572    6.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8582    1.2255    3.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6656    0.2860    0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6187    2.1307   -0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2161   -0.0433   -2.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 45 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 40 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 55 58  1  0
  8  3  1  0
 53 38  1  0
 50 41  1  0
 50 44  1  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
  2 62  1  0
  4 63  1  0
  5 64  1  0
  6 65  1  0
  7 66  1  0
 12 67  1  0
 12 68  1  0
 13 69  1  0
 13 70  1  0
 17 71  1  0
 17 72  1  0
 18 73  1  0
 18 74  1  0
 22 75  1  6
 23 76  1  0
 25 77  1  0
 25 78  1  0
 25 79  1  0
 26 80  1  0
 26 81  1  0
 26 82  1  0
 27 83  1  0
 27 84  1  0
 31 85  1  0
 35 86  1  0
 37 87  1  0
 37 88  1  0
 38 89  1  6
 40 90  1  6
 42 91  1  0
 46 92  1  0
 46 93  1  0
 48 94  1  0
 51 95  1  1
 52 96  1  0
 53 97  1  6
M  CHG  4  16  -1  21  -1  57  -1  58  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-Methylanthraniloyl-CoA	ChEBI
N-Methylanthraniloyl-CoA tetraanion	ChEBI
N-Methylanthraniloyl-coenzyme A(4-)	ChEBI
S-(2-Aminobenzoyl)-CoA(4-)	ChEBI

Chemical Formula

C₂₉H₃₉N₈O₁₇P₃S

Average Molecular Weight

896.65

Monoisotopic Molecular Weight

896.138868315

IUPAC Name

(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[2-(methylamino)benzoylsulfanyl]ethyl}carboximidato)ethyl]butanecarboximidate

Traditional Name

(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-[2-({2-[2-(methylamino)benzoylsulfanyl]ethyl}carboximidato)ethyl]butanecarboximidate

CAS Registry Number

Not Available

SMILES

[H][C@](O)(C([O-])=NCCC([O-])=NCCSC(=O)C1=CC=CC=C1NC)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O

InChI Identifier

InChI=1S/C29H43N8O17P3S/c1-29(2,23(40)26(41)33-9-8-19(38)32-10-11-58-28(42)16-6-4-5-7-17(16)31-3)13-51-57(48,49)54-56(46,47)50-12-18-22(53-55(43,44)45)21(39)27(52-18)37-15-36-20-24(30)34-14-35-25(20)37/h4-7,14-15,18,21-23,27,31,39-40H,8-13H2,1-3H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,30,34,35)(H2,43,44,45)/p-4/t18-,21-,22-,23+,27-/m1/s1

InChI Key

DYCZFHXLKCLDQL-SXQYHYLKSA-J

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid ester
N-acyl-alpha amino acid or derivatives
Fatty acid ester
Fatty acyl
Methyl ester
Acetamide
Carboxamide group
Carboxylic acid ester
Secondary carboxylic acid amide
Monocarboxylic acid or derivatives
Carbonyl group
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Organic cation
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

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

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.91	ALOGPS
logP	-2.1	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.88	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	393.96 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	222.97 m³·mol⁻¹	ChemAxon
Polarizability	81.19 Å³	ChemAxon
Number of Rings	4	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
AllCCS	[M+H]+	263.968	32859911
AllCCS	[M+H-H2O]+	264.358	32859911
AllCCS	[M+Na]+	263.428	32859911
AllCCS	[M+NH4]+	263.556	32859911
AllCCS	[M-H]-	261.491	32859911
AllCCS	[M+Na-2H]-	265.518	32859911
AllCCS	[M+HCOO]-	269.983	32859911
DeepCCS	[M-2H]-	255.208	30932474
DeepCCS	[M+Na]+	229.518	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB031041

KNApSAcK ID

Not Available

Chemspider ID

26331275

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

58630

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)

Not Available

General References

Not Available

Showing metabocard for N-methylanthraniloyl-CoA (HMDB0304428)

MOL for HMDB0304428 (N-methylanthraniloyl-CoA)

3D MOL for HMDB0304428 (N-methylanthraniloyl-CoA)

3D SDF for HMDB0304428 (N-methylanthraniloyl-CoA)

3D-SDF for HMDB0304428 (N-methylanthraniloyl-CoA)

PDB for HMDB0304428 (N-methylanthraniloyl-CoA)

3D PDB for HMDB0304428 (N-methylanthraniloyl-CoA)

SMILES for HMDB0304428 (N-methylanthraniloyl-CoA)

INCHI for HMDB0304428 (N-methylanthraniloyl-CoA)

Structure for HMDB0304428 (N-methylanthraniloyl-CoA)

3D Structure for HMDB0304428 (N-methylanthraniloyl-CoA)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices