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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 06:24:35 UTC

Update Date

2021-09-24 06:24:35 UTC

HMDB ID

HMDB0304010

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1,4-dihydroxy-2-naphthoyl-CoA

Description

1,4-dihydroxy-2-naphthoyl-coa, also known as dhna-coa, 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. 1,4-dihydroxy-2-naphthoyl-coa is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). 1,4-dihydroxy-2-naphthoyl-coa can be found in a number of food items such as orange mint, winged bean, hard wheat, and white mustard, which makes 1,4-dihydroxy-2-naphthoyl-coa a potential biomarker for the consumption of these food products. 1,4-dihydroxy-2-naphthoyl-coa may be a unique E.coli metabolite.

Structure

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


  Mrv0541 10231213222D          

 67 71  0  0  0  0            999 V2000
   -0.7364  -22.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3773  -23.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9996  -26.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0858  -25.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2459  -26.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4184  -24.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3128  -24.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5592  -24.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4014  -24.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1551  -24.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1574  -25.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1005  -18.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6431  -22.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0211  -15.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3226  -15.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5785  -26.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6647  -25.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2436  -25.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8248  -26.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7680  -17.8242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9803  -24.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5922  -14.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9973  -24.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0375  -17.4117    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5526  -18.0792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4706  -23.8663    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3066  -14.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5922  -15.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1380  -24.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5526  -16.7443    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5762  -24.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5568  -23.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3066  -13.6422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7339  -24.3144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8917  -24.0157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0211  -14.8797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3066  -16.1172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8075  -14.6248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8075  -15.9597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7386  -27.2240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8940  -25.4705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0835  -23.9420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8625  -17.4117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7169  -24.2019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0518  -25.1717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6624  -23.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6424  -18.9249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8686  -20.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7035  -20.0900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042  -20.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9656  -18.9471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2414  -20.8337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8824  -21.0062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1868  -19.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9756  -21.7405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7680  -16.9992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8075  -18.8638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1481  -20.0995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2555  -19.4769    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4807  -19.6146    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619  -20.9200    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8225  -24.9487    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1679  -18.5458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4121  -18.1468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2039  -18.8269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2243  -23.5308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3674  -16.6152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 16  5  2  0  0  0  0
 17  6  2  0  0  0  0
 17 16  1  0  0  0  0
 18 11  1  0  0  0  0
 19 11  2  0  0  0  0
 19 16  1  0  0  0  0
 20 12  1  1  0  0  0
 21  7  1  0  0  0  0
 23 17  1  0  0  0  0
 23 18  2  0  0  0  0
 25 20  1  0  0  0  0
 25 24  1  0  0  0  0
 27 22  2  0  0  0  0
 28 22  1  0  0  0  0
 29 26  1  0  0  0  0
 30 24  1  0  0  0  0
 31 18  1  0  0  0  0
 32  1  1  0  0  0  0
 32  2  1  0  0  0  0
 32 13  1  0  0  0  0
 32 26  1  0  0  0  0
 33 27  1  0  0  0  0
 34  9  1  4  0  0  0
 34 21  2  0  0  0  0
 35  8  1  4  0  0  0
 35 29  2  0  0  0  0
 36 14  2  0  0  0  0
 36 27  1  0  0  0  0
 37 14  1  0  0  0  0
 37 28  2  0  0  0  0
 38 15  2  0  0  0  0
 38 22  1  0  0  0  0
 39 15  1  0  0  0  0
 39 28  1  0  0  0  0
 30 39  1  1  0  0  0
 40 19  1  0  0  0  0
 41 21  1  0  0  0  0
 42 23  1  0  0  0  0
 24 43  1  6  0  0  0
 26 44  1  6  0  0  0
 45 29  1  0  0  0  0
 46 31  2  0  0  0  0
 54 12  1  0  0  0  0
 55 13  1  0  0  0  0
 56 20  1  0  0  0  0
 56 30  1  0  0  0  0
 25 57  1  6  0  0  0
 59 47  1  0  0  0  0
 59 48  1  0  0  0  0
 59 49  2  0  0  0  0
 59 57  1  0  0  0  0
 60 50  1  0  0  0  0
 60 51  2  0  0  0  0
 60 54  1  0  0  0  0
 60 58  1  0  0  0  0
 61 52  1  0  0  0  0
 61 53  2  0  0  0  0
 61 55  1  0  0  0  0
 61 58  1  0  0  0  0
 62 10  1  0  0  0  0
 62 31  1  0  0  0  0
 20 63  1  6  0  0  0
 24 64  1  1  0  0  0
 25 65  1  1  0  0  0
 26 66  1  6  0  0  0
 30 67  1  6  0  0  0
M  END

HMDB0304010
     RDKit          3D
1,4-dihydroxy-2-naphthoyl-CoA
104108  0  0  0  0  0  0  0  0999 V2000
    0.8779   -1.6889   -0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2107   -0.9252   -0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1291    0.5143   -0.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4931   -1.5966   -0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6414   -1.0681    0.1474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9898   -1.9837   -0.3960 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.5060   -3.0320   -1.4160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6615   -2.8833    0.8697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1527   -1.0416   -1.1290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5077    0.5271   -1.3920 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.0939    0.5125   -1.1825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8389    0.9936   -3.0089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2920    1.6194   -0.3369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9418    0.8048    0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3566    0.8787    0.4026 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2990    0.1240    1.0565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3030    0.2903    0.0268 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.4704   -0.4650    0.1848 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7450   -0.0674    0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5287   -1.1509    0.3169 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7670   -2.2889    0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0249   -3.6352    0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3686   -4.0584    0.4340 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9545   -4.4562    0.3190 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6766   -4.0381    0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4594   -2.7234    0.1912 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4712   -1.8330    0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4554    1.7779   -0.0116 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.6004    2.2429   -1.3286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0065    2.2270    0.4149 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5377    3.1285   -0.4993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8823    4.6918    0.0197 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.6211    5.4479   -1.0853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9400    4.6633    1.3631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5104    5.5531    0.4666 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445   -0.8837    1.4719 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0996   -2.1082    2.0532 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117   -0.0787    1.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5188    0.8534    2.5584 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2410   -0.2694    0.6873 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4762    0.4276    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4722   -0.3353   -0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7026    0.5569   -0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5937    1.5771   -1.2168 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7039    0.3561    0.4413 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9309    1.0466    0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2815    1.8827   -0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927    0.7786   -2.0550 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6946   -0.4915   -1.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4191   -1.6306   -2.2503 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8680   -0.2938   -0.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2196    0.9948   -0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3475    1.3267    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6124    2.6258    0.4549 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1871    0.3104    0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3400    0.6057    1.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1902   -0.4181    1.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9152   -1.7322    1.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7614   -1.9982    0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8961   -0.9971    0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7277   -1.3034   -0.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5392   -2.6346   -0.8974 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4863   -2.3364   -0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5409   -1.0318   -1.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234   -2.3809   -1.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7969    1.0305   -0.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9558    1.0662    0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3793    0.6521   -1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6183   -1.7586   -1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4459   -2.6713    0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6178   -3.0531    0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0076    1.9729   -3.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5111   -0.1754    0.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5902    1.2899    1.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4858    0.4738   -0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8105    0.0335   -0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1360    0.9558    0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9429   -4.0990   -0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7324   -4.3100    1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8394   -4.7127    0.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1577    2.2074    0.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6901    2.0887   -1.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1287    2.6256    1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8817    4.6408    1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5376    6.4512    0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7887   -0.2967    1.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8351   -2.6774    1.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5507    1.8469    2.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3535    1.4759    0.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
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  4  5  1  0
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  6  7  2  0
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 56100  1  0
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 58102  1  0
 59103  1  0
 62104  1  0
M  END


  Mrv0541 10231213222D          

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 10  9  1  0  0  0  0
 16  5  2  0  0  0  0
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 21  7  1  0  0  0  0
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 32  1  1  0  0  0  0
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 33 27  1  0  0  0  0
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 30 67  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0304010

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](O)(C(O)=NCCC(O)=NCCSC(=O)C1=C(O)C2=CC=CC=C2C(O)=C1)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/C32H42N7O19P3S/c1-32(2,26(44)29(45)35-8-7-21(41)34-9-10-62-31(46)18-11-19(40)16-5-3-4-6-17(16)23(18)42)13-55-61(52,53)58-60(50,51)54-12-20-25(57-59(47,48)49)24(43)30(56-20)39-15-38-22-27(33)36-14-37-28(22)39/h3-6,11,14-15,20,24-26,30,40,42-44H,7-10,12-13H2,1-2H3,(H,34,41)(H,35,45)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/t20-,24-,25-,26+,30-/m1/s1

> <INCHI_KEY>
PYTINLGPKDJURZ-HSJNEKGZSA-N

> <FORMULA>
C32H42N7O19P3S

> <MOLECULAR_WEIGHT>
953.698

> <EXACT_MASS>
953.146902423

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
86.05416429634171

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-(2-{[2-(1,4-dihydroxynaphthalene-2-carbonylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
-1.2015036773392151

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.885155566851922

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8207236406692164

> <JCHEM_PKA_STRONGEST_BASIC>
4.791091916938753

> <JCHEM_POLAR_SURFACE_AREA>
411.07000000000005

> <JCHEM_REFRACTIVITY>
214.33390000000009

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-N-(2-{[2-(1,4-dihydroxynaphthalene-2-carbonylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304010
     RDKit          3D
1,4-dihydroxy-2-naphthoyl-CoA
104108  0  0  0  0  0  0  0  0999 V2000
    0.8779   -1.6889   -0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2107   -0.9252   -0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1291    0.5143   -0.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4931   -1.5966   -0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6414   -1.0681    0.1474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9898   -1.9837   -0.3960 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.5060   -3.0320   -1.4160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6615   -2.8833    0.8697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1527   -1.0416   -1.1290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5077    0.5271   -1.3920 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.0939    0.5125   -1.1825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8389    0.9936   -3.0089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2920    1.6194   -0.3369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9418    0.8048    0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3566    0.8787    0.4026 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2990    0.1240    1.0565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3030    0.2903    0.0268 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.4704   -0.4650    0.1848 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7450   -0.0674    0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5287   -1.1509    0.3169 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7670   -2.2889    0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0249   -3.6352    0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3686   -4.0584    0.4340 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9545   -4.4562    0.3190 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6766   -4.0381    0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4594   -2.7234    0.1912 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4712   -1.8330    0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4554    1.7779   -0.0116 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.6004    2.2429   -1.3286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0065    2.2270    0.4149 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5377    3.1285   -0.4993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8823    4.6918    0.0197 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.6211    5.4479   -1.0853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9400    4.6633    1.3631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5104    5.5531    0.4666 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445   -0.8837    1.4719 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0996   -2.1082    2.0532 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117   -0.0787    1.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5188    0.8534    2.5584 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2410   -0.2694    0.6873 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4762    0.4276    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4722   -0.3353   -0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7026    0.5569   -0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5937    1.5771   -1.2168 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7039    0.3561    0.4413 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9309    1.0466    0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2815    1.8827   -0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927    0.7786   -2.0550 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6946   -0.4915   -1.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4191   -1.6306   -2.2503 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8680   -0.2938   -0.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2196    0.9948   -0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3475    1.3267    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6124    2.6258    0.4549 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1871    0.3104    0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3400    0.6057    1.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1902   -0.4181    1.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9152   -1.7322    1.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7614   -1.9982    0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8961   -0.9971    0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7277   -1.3034   -0.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5392   -2.6346   -0.8974 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4863   -2.3364   -0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5409   -1.0318   -1.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234   -2.3809   -1.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7969    1.0305   -0.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9558    1.0662    0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3793    0.6521   -1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6183   -1.7586   -1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4459   -2.6713    0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6178   -3.0531    0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0076    1.9729   -3.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5111   -0.1754    0.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5902    1.2899    1.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4858    0.4738   -0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8105    0.0335   -0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1360    0.9558    0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9429   -4.0990   -0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7324   -4.3100    1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8394   -4.7127    0.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1577    2.2074    0.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6901    2.0887   -1.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1287    2.6256    1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8817    4.6408    1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5376    6.4512    0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7887   -0.2967    1.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8351   -2.6774    1.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5507    1.8469    2.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3535    1.4759    0.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9101    0.5491    1.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7007   -1.3085    0.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0730   -0.4097   -1.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2962    1.4623   -2.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7460    0.2337    0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0310    1.6471    1.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0365    2.6134   -0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3602    2.5480   -0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6221    1.8092   -0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9369    3.3527    0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5304    1.6324    1.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0683   -0.1275    2.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6044   -2.4993    1.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5395   -3.0166    0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7875   -3.0227   -1.3807 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
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  9 10  1  0
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 13 14  1  0
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 15 16  1  0
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 38 40  2  3
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 58102  1  0
 59103  1  0
 62104  1  0
M  END

HEADER    PROTEIN                                 23-OCT-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-OCT-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   40  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   59  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   60  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   61  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   62  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
HETATM   63  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1   32                                                            
CONECT    2   32                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3   16                                                       
CONECT    6    4   17                                                       
CONECT    7    8   21                                                       
CONECT    8    7   35                                                       
CONECT    9   10   34                                                       
CONECT   10    9   62                                                       
CONECT   11   18   19                                                       
CONECT   12   20   54                                                       
CONECT   13   32   55                                                       
CONECT   14   36   37                                                       
CONECT   15   38   39                                                       
CONECT   16    5   17   19                                                  
CONECT   17    6   16   23                                                  
CONECT   18   11   23   31                                                  
CONECT   19   11   16   40                                                  
CONECT   20   12   25   56   63                                             
CONECT   21    7   34   41                                                  
CONECT   22   27   28   38                                                  
CONECT   23   17   18   42                                                  
CONECT   24   25   30   43   64                                             
CONECT   25   20   24   57   65                                             
CONECT   26   29   32   44   66                                             
CONECT   27   22   33   36                                                  
CONECT   28   22   37   39                                                  
CONECT   29   26   35   45                                                  
CONECT   30   24   39   56   67                                             
CONECT   31   18   46   62                                                  
CONECT   32    1    2   13   26                                             
CONECT   33   27                                                            
CONECT   34    9   21                                                       
CONECT   35    8   29                                                       
CONECT   36   14   27                                                       
CONECT   37   14   28                                                       
CONECT   38   15   22                                                       
CONECT   39   15   28   30                                                  
CONECT   40   19                                                            
CONECT   41   21                                                            
CONECT   42   23                                                            
CONECT   43   24                                                            
CONECT   44   26                                                            
CONECT   45   29                                                            
CONECT   46   31                                                            
CONECT   47   59                                                            
CONECT   48   59                                                            
CONECT   49   59                                                            
CONECT   50   60                                                            
CONECT   51   60                                                            
CONECT   52   61                                                            
CONECT   53   61                                                            
CONECT   54   12   60                                                       
CONECT   55   13   61                                                       
CONECT   56   20   30                                                       
CONECT   57   25   59                                                       
CONECT   58   60   61                                                       
CONECT   59   47   48   49   57                                             
CONECT   60   50   51   54   58                                             
CONECT   61   52   53   55   58                                             
CONECT   62   10   31                                                       
CONECT   63   20                                                            
CONECT   64   24                                                            
CONECT   65   25                                                            
CONECT   66   26                                                            
CONECT   67   30                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  142    0
END

COMPND    HMDB0304010
HETATM    1  C1  UNL     1       0.878  -1.689  -0.774  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.211  -0.925  -0.047  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.129   0.514  -0.491  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.493  -1.597  -0.389  1.00  0.00           C  
HETATM    5  O1  UNL     1      -2.641  -1.068   0.147  1.00  0.00           O  
HETATM    6  P1  UNL     1      -3.990  -1.984  -0.396  1.00  0.00           P  
HETATM    7  O2  UNL     1      -3.506  -3.032  -1.416  1.00  0.00           O  
HETATM    8  O3  UNL     1      -4.661  -2.883   0.870  1.00  0.00           O  
HETATM    9  O4  UNL     1      -5.153  -1.042  -1.129  1.00  0.00           O  
HETATM   10  P2  UNL     1      -4.508   0.527  -1.392  1.00  0.00           P  
HETATM   11  O5  UNL     1      -3.094   0.512  -1.183  1.00  0.00           O  
HETATM   12  O6  UNL     1      -4.839   0.994  -3.009  1.00  0.00           O  
HETATM   13  O7  UNL     1      -5.292   1.619  -0.337  1.00  0.00           O  
HETATM   14  C5  UNL     1      -5.942   0.805   0.669  1.00  0.00           C  
HETATM   15  C6  UNL     1      -7.357   0.879   0.403  1.00  0.00           C  
HETATM   16  O8  UNL     1      -8.299   0.124   1.057  1.00  0.00           O  
HETATM   17  C7  UNL     1      -9.303   0.290   0.027  1.00  0.00           C  
HETATM   18  N1  UNL     1     -10.470  -0.465   0.185  1.00  0.00           N  
HETATM   19  C8  UNL     1     -11.745  -0.067   0.241  1.00  0.00           C  
HETATM   20  N2  UNL     1     -12.529  -1.151   0.317  1.00  0.00           N  
HETATM   21  C9  UNL     1     -11.767  -2.289   0.311  1.00  0.00           C  
HETATM   22  C10 UNL     1     -12.025  -3.635   0.362  1.00  0.00           C  
HETATM   23  N3  UNL     1     -13.369  -4.058   0.434  1.00  0.00           N  
HETATM   24  N4  UNL     1     -10.954  -4.456   0.319  1.00  0.00           N  
HETATM   25  C11 UNL     1      -9.677  -4.038   0.234  1.00  0.00           C  
HETATM   26  N5  UNL     1      -9.459  -2.723   0.191  1.00  0.00           N  
HETATM   27  C12 UNL     1     -10.471  -1.833   0.229  1.00  0.00           C  
HETATM   28  C13 UNL     1      -9.455   1.778  -0.012  1.00  0.00           C  
HETATM   29  O9  UNL     1      -9.600   2.243  -1.329  1.00  0.00           O  
HETATM   30  C14 UNL     1      -8.007   2.227   0.415  1.00  0.00           C  
HETATM   31  O10 UNL     1      -7.538   3.128  -0.499  1.00  0.00           O  
HETATM   32  P3  UNL     1      -7.882   4.692   0.020  1.00  0.00           P  
HETATM   33  O11 UNL     1      -8.621   5.448  -1.085  1.00  0.00           O  
HETATM   34  O12 UNL     1      -8.940   4.663   1.363  1.00  0.00           O  
HETATM   35  O13 UNL     1      -6.510   5.553   0.467  1.00  0.00           O  
HETATM   36  C15 UNL     1       0.044  -0.884   1.472  1.00  0.00           C  
HETATM   37  O14 UNL     1       0.100  -2.108   2.053  1.00  0.00           O  
HETATM   38  C16 UNL     1       1.312  -0.079   1.566  1.00  0.00           C  
HETATM   39  O15 UNL     1       1.519   0.853   2.558  1.00  0.00           O  
HETATM   40  N6  UNL     1       2.241  -0.269   0.687  1.00  0.00           N  
HETATM   41  C17 UNL     1       3.476   0.428   0.648  1.00  0.00           C  
HETATM   42  C18 UNL     1       4.472  -0.335  -0.225  1.00  0.00           C  
HETATM   43  C19 UNL     1       5.703   0.557  -0.292  1.00  0.00           C  
HETATM   44  O16 UNL     1       5.594   1.577  -1.217  1.00  0.00           O  
HETATM   45  N7  UNL     1       6.704   0.356   0.441  1.00  0.00           N  
HETATM   46  C20 UNL     1       7.931   1.047   0.556  1.00  0.00           C  
HETATM   47  C21 UNL     1       8.282   1.883  -0.654  1.00  0.00           C  
HETATM   48  S1  UNL     1       8.493   0.779  -2.055  1.00  0.00           S  
HETATM   49  C22 UNL     1       9.695  -0.492  -1.741  1.00  0.00           C  
HETATM   50  O17 UNL     1       9.419  -1.631  -2.250  1.00  0.00           O  
HETATM   51  C23 UNL     1      10.868  -0.294  -0.970  1.00  0.00           C  
HETATM   52  C24 UNL     1      11.220   0.995  -0.594  1.00  0.00           C  
HETATM   53  C25 UNL     1      12.348   1.327   0.111  1.00  0.00           C  
HETATM   54  O18 UNL     1      12.612   2.626   0.455  1.00  0.00           O  
HETATM   55  C26 UNL     1      13.187   0.310   0.463  1.00  0.00           C  
HETATM   56  C27 UNL     1      14.340   0.606   1.198  1.00  0.00           C  
HETATM   57  C28 UNL     1      15.190  -0.418   1.568  1.00  0.00           C  
HETATM   58  C29 UNL     1      14.915  -1.732   1.221  1.00  0.00           C  
HETATM   59  C30 UNL     1      13.761  -1.998   0.494  1.00  0.00           C  
HETATM   60  C31 UNL     1      12.896  -0.997   0.114  1.00  0.00           C  
HETATM   61  C32 UNL     1      11.728  -1.303  -0.610  1.00  0.00           C  
HETATM   62  O19 UNL     1      11.539  -2.635  -0.897  1.00  0.00           O  
HETATM   63  H1  UNL     1       1.486  -2.336  -0.141  1.00  0.00           H  
HETATM   64  H2  UNL     1       1.541  -1.032  -1.370  1.00  0.00           H  
HETATM   65  H3  UNL     1       0.423  -2.381  -1.552  1.00  0.00           H  
HETATM   66  H4  UNL     1       0.797   1.031  -0.243  1.00  0.00           H  
HETATM   67  H5  UNL     1      -0.956   1.066   0.065  1.00  0.00           H  
HETATM   68  H6  UNL     1      -0.379   0.652  -1.574  1.00  0.00           H  
HETATM   69  H7  UNL     1      -1.618  -1.759  -1.492  1.00  0.00           H  
HETATM   70  H8  UNL     1      -1.446  -2.671   0.006  1.00  0.00           H  
HETATM   71  H9  UNL     1      -5.618  -3.053   0.780  1.00  0.00           H  
HETATM   72  H10 UNL     1      -5.008   1.973  -3.057  1.00  0.00           H  
HETATM   73  H11 UNL     1      -5.511  -0.175   0.601  1.00  0.00           H  
HETATM   74  H12 UNL     1      -5.590   1.290   1.609  1.00  0.00           H  
HETATM   75  H13 UNL     1      -7.486   0.474  -0.717  1.00  0.00           H  
HETATM   76  H14 UNL     1      -8.811   0.033  -0.981  1.00  0.00           H  
HETATM   77  H15 UNL     1     -12.136   0.956   0.227  1.00  0.00           H  
HETATM   78  H16 UNL     1     -13.943  -4.099  -0.420  1.00  0.00           H  
HETATM   79  H17 UNL     1     -13.732  -4.310   1.377  1.00  0.00           H  
HETATM   80  H18 UNL     1      -8.839  -4.713   0.203  1.00  0.00           H  
HETATM   81  H19 UNL     1     -10.158   2.207   0.685  1.00  0.00           H  
HETATM   82  H20 UNL     1      -8.690   2.089  -1.748  1.00  0.00           H  
HETATM   83  H21 UNL     1      -8.129   2.626   1.405  1.00  0.00           H  
HETATM   84  H22 UNL     1      -9.882   4.641   1.047  1.00  0.00           H  
HETATM   85  H23 UNL     1      -6.538   6.451   0.030  1.00  0.00           H  
HETATM   86  H24 UNL     1      -0.789  -0.297   1.902  1.00  0.00           H  
HETATM   87  H25 UNL     1       0.835  -2.677   1.800  1.00  0.00           H  
HETATM   88  H26 UNL     1       1.551   1.847   2.338  1.00  0.00           H  
HETATM   89  H27 UNL     1       3.354   1.476   0.245  1.00  0.00           H  
HETATM   90  H28 UNL     1       3.910   0.549   1.669  1.00  0.00           H  
HETATM   91  H29 UNL     1       4.701  -1.308   0.218  1.00  0.00           H  
HETATM   92  H30 UNL     1       4.073  -0.410  -1.243  1.00  0.00           H  
HETATM   93  H31 UNL     1       5.296   1.462  -2.163  1.00  0.00           H  
HETATM   94  H32 UNL     1       8.746   0.234   0.594  1.00  0.00           H  
HETATM   95  H33 UNL     1       8.031   1.647   1.469  1.00  0.00           H  
HETATM   96  H34 UNL     1       9.037   2.613  -0.478  1.00  0.00           H  
HETATM   97  H35 UNL     1       7.360   2.548  -0.855  1.00  0.00           H  
HETATM   98  H36 UNL     1      10.622   1.809  -0.930  1.00  0.00           H  
HETATM   99  H37 UNL     1      11.937   3.353   0.169  1.00  0.00           H  
HETATM  100  H38 UNL     1      14.530   1.632   1.453  1.00  0.00           H  
HETATM  101  H39 UNL     1      16.068  -0.128   2.140  1.00  0.00           H  
HETATM  102  H40 UNL     1      15.604  -2.499   1.533  1.00  0.00           H  
HETATM  103  H41 UNL     1      13.539  -3.017   0.214  1.00  0.00           H  
HETATM  104  H42 UNL     1      10.788  -3.023  -1.381  1.00  0.00           H  
CONECT    1    2   63   64   65
CONECT    2    3    4   36
CONECT    3   66   67   68
CONECT    4    5   69   70
CONECT    5    6
CONECT    6    7    7    8    9
CONECT    8   71
CONECT    9   10
CONECT   10   11   11   12   13
CONECT   12   72
CONECT   13   14
CONECT   14   15   73   74
CONECT   15   16   30   75
CONECT   16   17
CONECT   17   18   28   76
CONECT   18   19   27
CONECT   19   20   20   77
CONECT   20   21
CONECT   21   22   22   27
CONECT   22   23   24
CONECT   23   78   79
CONECT   24   25   25
CONECT   25   26   80
CONECT   26   27   27
CONECT   28   29   30   81
CONECT   29   82
CONECT   30   31   83
CONECT   31   32
CONECT   32   33   33   34   35
CONECT   34   84
CONECT   35   85
CONECT   36   37   38   86
CONECT   37   87
CONECT   38   39   40   40
CONECT   39   88
CONECT   40   41
CONECT   41   42   89   90
CONECT   42   43   91   92
CONECT   43   44   45   45
CONECT   44   93
CONECT   45   46
CONECT   46   47   94   95
CONECT   47   48   96   97
CONECT   48   49
CONECT   49   50   50   51
CONECT   51   52   52   61
CONECT   52   53   98
CONECT   53   54   55   55
CONECT   54   99
CONECT   55   56   60
CONECT   56   57   57  100
CONECT   57   58  101
CONECT   58   59   59  102
CONECT   59   60  103
CONECT   60   61   61
CONECT   61   62
CONECT   62  104
END

HMDB0304010
     RDKit          3D
1,4-dihydroxy-2-naphthoyl-CoA
104108  0  0  0  0  0  0  0  0999 V2000
    0.8779   -1.6889   -0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2107   -0.9252   -0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1291    0.5143   -0.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4931   -1.5966   -0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6414   -1.0681    0.1474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9898   -1.9837   -0.3960 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.5060   -3.0320   -1.4160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6615   -2.8833    0.8697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1527   -1.0416   -1.1290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5077    0.5271   -1.3920 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.0939    0.5125   -1.1825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8389    0.9936   -3.0089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2920    1.6194   -0.3369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9418    0.8048    0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3566    0.8787    0.4026 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2990    0.1240    1.0565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3030    0.2903    0.0268 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.4704   -0.4650    0.1848 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7450   -0.0674    0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5287   -1.1509    0.3169 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7670   -2.2889    0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0249   -3.6352    0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3686   -4.0584    0.4340 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9545   -4.4562    0.3190 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6766   -4.0381    0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4594   -2.7234    0.1912 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4712   -1.8330    0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4554    1.7779   -0.0116 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.6004    2.2429   -1.3286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0065    2.2270    0.4149 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5377    3.1285   -0.4993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8823    4.6918    0.0197 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.6211    5.4479   -1.0853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9400    4.6633    1.3631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5104    5.5531    0.4666 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445   -0.8837    1.4719 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0996   -2.1082    2.0532 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117   -0.0787    1.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5188    0.8534    2.5584 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2410   -0.2694    0.6873 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4762    0.4276    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4722   -0.3353   -0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7026    0.5569   -0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5937    1.5771   -1.2168 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7039    0.3561    0.4413 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9309    1.0466    0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2815    1.8827   -0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927    0.7786   -2.0550 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6946   -0.4915   -1.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4191   -1.6306   -2.2503 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8680   -0.2938   -0.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2196    0.9948   -0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3475    1.3267    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6124    2.6258    0.4549 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1871    0.3104    0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3400    0.6057    1.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1902   -0.4181    1.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9152   -1.7322    1.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7614   -1.9982    0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8961   -0.9971    0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7277   -1.3034   -0.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5392   -2.6346   -0.8974 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4863   -2.3364   -0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5409   -1.0318   -1.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234   -2.3809   -1.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7969    1.0305   -0.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9558    1.0662    0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3793    0.6521   -1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6183   -1.7586   -1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4459   -2.6713    0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6178   -3.0531    0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0076    1.9729   -3.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5111   -0.1754    0.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5902    1.2899    1.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4858    0.4738   -0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8105    0.0335   -0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1360    0.9558    0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9429   -4.0990   -0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7324   -4.3100    1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8394   -4.7127    0.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1577    2.2074    0.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6901    2.0887   -1.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1287    2.6256    1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8817    4.6408    1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5376    6.4512    0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7887   -0.2967    1.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8351   -2.6774    1.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5507    1.8469    2.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3535    1.4759    0.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9101    0.5491    1.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7007   -1.3085    0.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0730   -0.4097   -1.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2962    1.4623   -2.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7460    0.2337    0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0310    1.6471    1.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0365    2.6134   -0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3602    2.5480   -0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6221    1.8092   -0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9369    3.3527    0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5304    1.6324    1.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0683   -0.1275    2.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6044   -2.4993    1.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5395   -3.0166    0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7875   -3.0227   -1.3807 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
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
  2 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  2  3
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  3
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 53 55  2  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 30 15  1  0
 61 51  1  0
 27 18  1  0
 60 55  1  0
 27 21  1  0
  1 63  1  0
  1 64  1  0
  1 65  1  0
  3 66  1  0
  3 67  1  0
  3 68  1  0
  4 69  1  0
  4 70  1  0
  8 71  1  0
 12 72  1  0
 14 73  1  0
 14 74  1  0
 15 75  1  6
 17 76  1  6
 19 77  1  0
 23 78  1  0
 23 79  1  0
 25 80  1  0
 28 81  1  1
 29 82  1  0
 30 83  1  1
 34 84  1  0
 35 85  1  0
 36 86  1  1
 37 87  1  0
 39 88  1  0
 41 89  1  0
 41 90  1  0
 42 91  1  0
 42 92  1  0
 44 93  1  0
 46 94  1  0
 46 95  1  0
 47 96  1  0
 47 97  1  0
 52 98  1  0
 54 99  1  0
 56100  1  0
 57101  1  0
 58102  1  0
 59103  1  0
 62104  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,4-Dihydroxy-2-naphthoyl-coenzyme A	ChEBI
DHNA-CoA	ChEBI

Chemical Formula

C₃₂H₄₂N₇O₁₉P₃S

Average Molecular Weight

953.698

Monoisotopic Molecular Weight

953.146902423

IUPAC Name

(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-(2-{[2-(1,4-dihydroxynaphthalene-2-carbonylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid

Traditional Name

(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-N-(2-{[2-(1,4-dihydroxynaphthalene-2-carbonylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid

CAS Registry Number

Not Available

SMILES

[H][C@](O)(C(O)=NCCC(O)=NCCSC(=O)C1=C(O)C2=CC=CC=C2C(O)=C1)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/C32H42N7O19P3S/c1-32(2,26(44)29(45)35-8-7-21(41)34-9-10-62-31(46)18-11-19(40)16-5-3-4-6-17(16)23(18)42)13-55-61(52,53)58-60(50,51)54-12-20-25(57-59(47,48)49)24(43)30(56-20)39-15-38-22-27(33)36-14-37-28(22)39/h3-6,11,14-15,20,24-26,30,40,42-44H,7-10,12-13H2,1-2H3,(H,34,41)(H,35,45)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/t20-,24-,25-,26+,30-/m1/s1

InChI Key

PYTINLGPKDJURZ-HSJNEKGZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Acyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside diphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside 3',5'-bisphosphate
Ribonucleoside 3'-phosphate
Pentose-5-phosphate
Pentose phosphate
2-naphthalenecarboxylic acid or derivatives
Beta amino acid or derivatives
Glycosyl compound
N-glycosyl compound
1-naphthol
Salicylic acid or derivatives
6-aminopurine
Pentose monosaccharide
Organic pyrophosphate
Monosaccharide phosphate
Naphthalene
Thiobenzoic acid or derivatives
Imidazopyrimidine
Purine
Hydroquinone
Monoalkyl phosphate
1-hydroxy-2-unsubstituted benzenoid
Aminopyrimidine
Fatty amide
Monosaccharide
N-acyl-amine
N-substituted imidazole
Imidolactam
Organic phosphoric acid derivative
Benzenoid
Alkyl phosphate
Phosphoric acid ester
Pyrimidine
Tetrahydrofuran
Heteroaromatic compound
Imidazole
Azole
Vinylogous acid
Carboxamide group
Secondary alcohol
Secondary carboxylic acid amide
Thiocarboxylic acid ester
Amino acid or derivatives
Carbothioic s-ester
Organoheterocyclic compound
Azacycle
Thiocarboxylic acid or derivatives
Oxacycle
Sulfenyl compound
Carboxylic acid derivative
Primary amine
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Organopnictogen compound
Organooxygen compound
Organosulfur compound
Carbonyl group
Alcohol
Amine
Organonitrogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

acyl-CoA (CHEBI:52668 )

Ontology

Not Available

Exogenous (HMDB: HMDB0304010)

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Peanut (FooDB: FOOD00016)
Hazelnut (FooDB: FOOD00376)
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)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

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)

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

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Menaquinol Biosythesis (PathBank: SMP0001911)

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	0.55	ALOGPS
logP	-1.2	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.79	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	411.07 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	214.33 m³·mol⁻¹	ChemAxon
Polarizability	86.05 Å³	ChemAxon
Number of Rings	5	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]+	269.17	32859911
AllCCS	[M+H-H2O]+	269.792	32859911
AllCCS	[M+Na]+	268.354	32859911
AllCCS	[M+NH4]+	268.543	32859911
AllCCS	[M-H]-	263.343	32859911
AllCCS	[M+Na-2H]-	267.997	32859911
AllCCS	[M+HCOO]-	273.112	32859911
DeepCCS	[M-2H]-	284.352	30932474
DeepCCS	[M+Na]+	258.216	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.0932 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.9 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1259.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	171.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	119.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	165.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	95.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	426.7 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	526.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	871.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	633.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	413.3 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	824.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	246.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	261.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	410.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	365.1 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	352.6 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-dihydroxy-2-naphthoyl-CoA 10V, Positive-QTOF	splash10-000i-1955100102-0fde5542c1568ba82d5f	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-dihydroxy-2-naphthoyl-CoA 20V, Positive-QTOF	splash10-01p9-0952200000-b4a4ffa5cb62c6d358b5	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-dihydroxy-2-naphthoyl-CoA 40V, Positive-QTOF	splash10-01p9-2932000000-e29227c090d087e2f7db	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-dihydroxy-2-naphthoyl-CoA 10V, Negative-QTOF	splash10-0569-2911021403-1862354be630ac81b2f8	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-dihydroxy-2-naphthoyl-CoA 20V, Negative-QTOF	splash10-001i-2900100001-ce85346d9f708fe780a1	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-dihydroxy-2-naphthoyl-CoA 40V, Negative-QTOF	splash10-057i-5900000000-27976ab9b9be4acd3a34	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-dihydroxy-2-naphthoyl-CoA 10V, Positive-QTOF	splash10-0udi-0000000009-aa47b7bee7fae576c874	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-dihydroxy-2-naphthoyl-CoA 20V, Positive-QTOF	splash10-0f79-0422712419-78e152c0761b599e872c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-dihydroxy-2-naphthoyl-CoA 40V, Positive-QTOF	splash10-0002-0201900000-e76cf5fd5292c30e7132	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-dihydroxy-2-naphthoyl-CoA 10V, Negative-QTOF	splash10-0udi-0000000009-b768a8f4d0fc97388be0	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-dihydroxy-2-naphthoyl-CoA 20V, Negative-QTOF	splash10-0ufr-4831204509-021f2308985916c473c7	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-dihydroxy-2-naphthoyl-CoA 40V, Negative-QTOF	splash10-0f92-7102614902-c2caf4b4e82fedd2e2c0	2021-10-21	Wishart Lab	View Spectrum

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

FDB030192

KNApSAcK ID

Not Available

Chemspider ID

23107064

KEGG Compound ID

C15547

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

52668

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 1,4-dihydroxy-2-naphthoyl-CoA (HMDB0304010)

MOL for HMDB0304010 (1,4-dihydroxy-2-naphthoyl-CoA)

3D MOL for HMDB0304010 (1,4-dihydroxy-2-naphthoyl-CoA)

3D SDF for HMDB0304010 (1,4-dihydroxy-2-naphthoyl-CoA)

3D-SDF for HMDB0304010 (1,4-dihydroxy-2-naphthoyl-CoA)

PDB for HMDB0304010 (1,4-dihydroxy-2-naphthoyl-CoA)

3D PDB for HMDB0304010 (1,4-dihydroxy-2-naphthoyl-CoA)

SMILES for HMDB0304010 (1,4-dihydroxy-2-naphthoyl-CoA)

INCHI for HMDB0304010 (1,4-dihydroxy-2-naphthoyl-CoA)

Structure for HMDB0304010 (1,4-dihydroxy-2-naphthoyl-CoA)

3D Structure for HMDB0304010 (1,4-dihydroxy-2-naphthoyl-CoA)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra