MiMeDB: Showing metabocard for Deoxycholyl-L-dopa (MMDBc0057273)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-11-10 23:39:51 UTC

Update Date

2024-04-30 20:57:17 UTC

Metabolite ID

MMDBc0057273

Metabolite Identification

Common Name

Deoxycholyl-L-dopa

Description

NULL

Structure

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


  Mrv1652308312101012D          

 41 45  0  0  0  0            999 V2000
    9.2792   -3.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5648   -2.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8503   -3.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5648   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8503   -1.6180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358   -2.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4214   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7069   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9924   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9924   -0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1917   -2.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3847   -3.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9722   -2.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1653   -2.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6132   -2.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8063   -2.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513   -1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2556   -1.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5106   -0.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3176   -0.6658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0414   -0.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484   -0.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1034   -1.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6554   -0.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9103   -1.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624   -0.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2693   -0.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8214   -0.2972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243   -1.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1374   -1.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2792   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9937   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7082   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4227   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4227   -2.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1371   -3.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7082   -3.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7082   -4.0930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9937   -2.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 12 31  1  0  0  0  0
 15 31  1  0  0  0  0
 31 32  1  0  0  0  0
  4 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 34 41  1  0  0  0  0
M  END

HMDB0242439
     RDKit          3D
Deoxycholyl-L-dopa
 90 94  0  0  0  0  0  0  0  0999 V2000
    0.6627    2.9825    0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5646    1.8957   -0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9487    1.3787   -0.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7165    0.8369    0.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0638    0.3977   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3092    0.5420   -1.3019 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0101   -0.1617    0.8080 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3213   -0.6067    0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3694    0.2551    1.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7547   -0.1097    0.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4340    0.3980   -0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7221   -0.0003   -0.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3597   -0.9020    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6610   -1.3202   -0.0522 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6987   -1.4298    1.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3156   -2.3369    2.1211 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4092   -1.0058    1.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4892   -2.0501    0.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5840   -2.7650    1.1412 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6499   -2.7114    0.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4841    0.9124   -0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7187    0.0346    0.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7070   -0.9771    0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3292   -0.2680   -0.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7994   -0.3198   -1.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2197   -1.6811   -1.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3097   -2.2832   -0.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3842   -1.3386   -0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1384   -2.0151    0.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4487   -1.3015    0.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2201   -1.8372    1.9339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1499    0.1592    1.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6830    0.4691    1.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9368    0.0513   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2420    0.9632   -1.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4175    0.0673    0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8908    1.3430    0.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7904    2.0097   -0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2448    2.9548    0.7883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8689    1.2096   -0.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7262    1.7074   -2.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3132    2.7506    1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1903    3.9264    0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7545    3.2972    0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3658    2.4859   -1.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    0.5134   -1.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5866    2.1503   -1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8428    1.5596    1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3186   -0.0792    0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7682   -0.2651    1.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4060   -0.4332   -0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2992    0.2734    2.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1422    1.3169    0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9251    1.1074   -1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2559    0.4017   -1.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1476   -0.9399   -0.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7844   -2.6844    2.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9108   -1.4341    2.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7389   -3.4535   -0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1591    0.1256   -1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1120   -0.4822    1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2842    0.5137    1.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3625   -1.4004    0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0351   -1.8196   -0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8850   -0.6911   -1.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1203    0.4223   -1.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3630   -2.4051   -1.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5598   -1.6449   -2.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9405   -2.8064    0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7763   -3.0988   -1.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1228   -1.2947   -1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2728   -3.0803    0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5426   -2.0634    1.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9965   -1.4894   -0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8844   -2.4799    1.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5757    0.7864    0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6252    0.4537    2.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2595   -0.0829    2.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5937    1.5369    1.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5570    1.8325   -1.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1386    0.4318   -2.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2669    1.3923   -1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2690   -0.7170    0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7680    2.0549    0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5526    1.2597    1.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3545    2.6696   -0.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5139    2.8579    1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7210    1.6026   -2.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5209    2.8152   -2.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9615    1.1605   -2.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
  8 18  1  0
 18 19  2  0
 18 20  1  0
  2 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 17 10  1  0
 40 21  1  0
 40 24  1  0
 36 25  1  0
 34 28  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  3 46  1  0
  3 47  1  0
  4 48  1  0
  4 49  1  0
  7 50  1  0
  8 51  1  0
  9 52  1  0
  9 53  1  0
 11 54  1  0
 12 55  1  0
 14 56  1  0
 16 57  1  0
 17 58  1  0
 20 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 33 78  1  0
 33 79  1  0
 35 80  1  0
 35 81  1  0
 35 82  1  0
 36 83  1  0
 37 84  1  0
 37 85  1  0
 38 86  1  0
 39 87  1  0
 41 88  1  0
 41 89  1  0
 41 90  1  0
M  END


  Mrv1652308312101012D          

 41 45  0  0  0  0            999 V2000
    9.2792   -3.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5648   -2.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8503   -3.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5648   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8503   -1.6180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358   -2.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4214   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7069   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9924   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9924   -0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1917   -2.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3847   -3.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9722   -2.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1653   -2.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6132   -2.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8063   -2.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513   -1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2556   -1.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5106   -0.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3176   -0.6658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0414   -0.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484   -0.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1034   -1.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6554   -0.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9103   -1.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624   -0.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2693   -0.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8214   -0.2972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243   -1.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1374   -1.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2792   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9937   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7082   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4227   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4227   -2.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1371   -3.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7082   -3.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7082   -4.0930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9937   -2.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 12 31  1  0  0  0  0
 15 31  1  0  0  0  0
 31 32  1  0  0  0  0
  4 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 34 41  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0057273

> <DATABASE_NAME>
MIME

> <SMILES>
CC(CCC(=O)NC(CC1=CC=C(O)C(O)=C1)C(O)=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C

> <INCHI_IDENTIFIER>
InChI=1S/C33H49NO7/c1-18(4-11-30(39)34-26(31(40)41)14-19-5-10-27(36)28(37)15-19)23-8-9-24-22-7-6-20-16-21(35)12-13-32(20,2)25(22)17-29(38)33(23,24)3/h5,10,15,18,20-26,29,35-38H,4,6-9,11-14,16-17H2,1-3H3,(H,34,39)(H,40,41)

> <INCHI_KEY>
JETMSKKNSNPVER-UHFFFAOYSA-N

> <FORMULA>
C33H49NO7

> <MOLECULAR_WEIGHT>
571.755

> <EXACT_MASS>
571.350902922

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
64.3521944218658

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-{5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanamido)-3-(3,4-dihydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
4.303935980666665

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.287044961174798

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5156358420563523

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3093000653664296

> <JCHEM_POLAR_SURFACE_AREA>
147.32000000000002

> <JCHEM_REFRACTIVITY>
155.07499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-{5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanamido)-3-(3,4-dihydroxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242439
     RDKit          3D
Deoxycholyl-L-dopa
 90 94  0  0  0  0  0  0  0  0999 V2000
    0.6627    2.9825    0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5646    1.8957   -0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9487    1.3787   -0.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7165    0.8369    0.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0638    0.3977   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3092    0.5420   -1.3019 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0101   -0.1617    0.8080 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3213   -0.6067    0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3694    0.2551    1.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7547   -0.1097    0.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4340    0.3980   -0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7221   -0.0003   -0.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3597   -0.9020    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6610   -1.3202   -0.0522 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6987   -1.4298    1.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3156   -2.3369    2.1211 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4092   -1.0058    1.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4892   -2.0501    0.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5840   -2.7650    1.1412 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6499   -2.7114    0.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4841    0.9124   -0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7187    0.0346    0.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7070   -0.9771    0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3292   -0.2680   -0.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7994   -0.3198   -1.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2197   -1.6811   -1.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3097   -2.2832   -0.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3842   -1.3386   -0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1384   -2.0151    0.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4487   -1.3015    0.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2201   -1.8372    1.9339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1499    0.1592    1.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6830    0.4691    1.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9368    0.0513   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2420    0.9632   -1.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4175    0.0673    0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8908    1.3430    0.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7904    2.0097   -0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2448    2.9548    0.7883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8689    1.2096   -0.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7262    1.7074   -2.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3132    2.7506    1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1903    3.9264    0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7545    3.2972    0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3658    2.4859   -1.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    0.5134   -1.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5866    2.1503   -1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8428    1.5596    1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3186   -0.0792    0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7682   -0.2651    1.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4060   -0.4332   -0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2992    0.2734    2.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1422    1.3169    0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9251    1.1074   -1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2559    0.4017   -1.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1476   -0.9399   -0.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7844   -2.6844    2.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9108   -1.4341    2.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7389   -3.4535   -0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1591    0.1256   -1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1120   -0.4822    1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2842    0.5137    1.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3625   -1.4004    0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0351   -1.8196   -0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8850   -0.6911   -1.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1203    0.4223   -1.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3630   -2.4051   -1.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5598   -1.6449   -2.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9405   -2.8064    0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7763   -3.0988   -1.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1228   -1.2947   -1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2728   -3.0803    0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5426   -2.0634    1.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9965   -1.4894   -0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8844   -2.4799    1.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5757    0.7864    0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6252    0.4537    2.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2595   -0.0829    2.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5937    1.5369    1.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5570    1.8325   -1.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1386    0.4318   -2.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2669    1.3923   -1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2690   -0.7170    0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7680    2.0549    0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5526    1.2597    1.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3545    2.6696   -0.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5139    2.8579    1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7210    1.6026   -2.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5209    2.8152   -2.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9615    1.1605   -2.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
  8 18  1  0
 18 19  2  0
 18 20  1  0
  2 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 17 10  1  0
 40 21  1  0
 40 24  1  0
 36 25  1  0
 34 28  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  3 46  1  0
  3 47  1  0
  4 48  1  0
  4 49  1  0
  7 50  1  0
  8 51  1  0
  9 52  1  0
  9 53  1  0
 11 54  1  0
 12 55  1  0
 14 56  1  0
 16 57  1  0
 17 58  1  0
 20 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 33 78  1  0
 33 79  1  0
 35 80  1  0
 35 81  1  0
 35 82  1  0
 36 83  1  0
 37 84  1  0
 37 85  1  0
 38 86  1  0
 39 87  1  0
 41 88  1  0
 41 89  1  0
 41 90  1  0
M  END

HEADER    PROTEIN                                 31-AUG-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-AUG-21         0                                  
HETATM    1  O   UNK     0      17.321  -6.100   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      15.988  -5.330   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      14.654  -6.100   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      15.988  -3.790   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      14.654  -3.020   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      13.320  -3.790   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      13.320  -5.330   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      11.987  -3.020   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.653  -3.790   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.319  -3.020   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.319  -1.480   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.986  -3.790   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.825  -5.322   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.318  -5.642   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.548  -4.308   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.042  -3.988   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.011  -5.133   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.505  -4.812   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.029  -3.348   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.477  -3.028   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.953  -1.563   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.459  -1.243   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.077  -0.419   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.584  -0.739   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.060  -2.203   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.090  -1.059   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.566  -2.524   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.596  -1.379   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.103  -1.699   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.133  -0.555   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.579  -3.164   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.723  -2.133   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.321  -3.020   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.655  -3.790   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      19.989  -3.020   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      21.322  -3.790   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      21.322  -5.330   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      22.656  -6.100   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      19.989  -6.100   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      19.989  -7.640   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      18.655  -5.330   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   33                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   31                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   31                                                  
CONECT   16   15   17   27                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   19   26   27                                             
CONECT   26   25                                                            
CONECT   27   25   16   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   12   15   32                                             
CONECT   32   31                                                            
CONECT   33    4   34                                                       
CONECT   34   33   35   41                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   34                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

COMPND    HMDB0242439
HETATM    1  C1  UNL     1       0.663   2.982   0.580  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.565   1.896  -0.430  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.949   1.379  -0.719  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.716   0.837   0.423  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.064   0.398  -0.087  1.00  0.00           C  
HETATM    6  O1  UNL     1       4.309   0.542  -1.302  1.00  0.00           O  
HETATM    7  N1  UNL     1       5.010  -0.162   0.808  1.00  0.00           N  
HETATM    8  C6  UNL     1       6.321  -0.607   0.384  1.00  0.00           C  
HETATM    9  C7  UNL     1       7.369   0.255   1.031  1.00  0.00           C  
HETATM   10  C8  UNL     1       8.755  -0.110   0.674  1.00  0.00           C  
HETATM   11  C9  UNL     1       9.434   0.398  -0.416  1.00  0.00           C  
HETATM   12  C10 UNL     1      10.722  -0.000  -0.657  1.00  0.00           C  
HETATM   13  C11 UNL     1      11.360  -0.902   0.170  1.00  0.00           C  
HETATM   14  O2  UNL     1      12.661  -1.320  -0.052  1.00  0.00           O  
HETATM   15  C12 UNL     1      10.699  -1.430   1.275  1.00  0.00           C  
HETATM   16  O3  UNL     1      11.316  -2.337   2.121  1.00  0.00           O  
HETATM   17  C13 UNL     1       9.409  -1.006   1.482  1.00  0.00           C  
HETATM   18  C14 UNL     1       6.489  -2.050   0.617  1.00  0.00           C  
HETATM   19  O4  UNL     1       5.584  -2.765   1.141  1.00  0.00           O  
HETATM   20  O5  UNL     1       7.650  -2.711   0.275  1.00  0.00           O  
HETATM   21  C15 UNL     1      -0.484   0.912  -0.376  1.00  0.00           C  
HETATM   22  C16 UNL     1      -0.719   0.035   0.786  1.00  0.00           C  
HETATM   23  C17 UNL     1      -1.707  -0.977   0.156  1.00  0.00           C  
HETATM   24  C18 UNL     1      -2.329  -0.268  -0.995  1.00  0.00           C  
HETATM   25  C19 UNL     1      -3.799  -0.320  -1.108  1.00  0.00           C  
HETATM   26  C20 UNL     1      -4.220  -1.681  -1.587  1.00  0.00           C  
HETATM   27  C21 UNL     1      -5.310  -2.283  -0.766  1.00  0.00           C  
HETATM   28  C22 UNL     1      -6.384  -1.339  -0.362  1.00  0.00           C  
HETATM   29  C23 UNL     1      -7.138  -2.015   0.791  1.00  0.00           C  
HETATM   30  C24 UNL     1      -8.449  -1.301   0.907  1.00  0.00           C  
HETATM   31  O6  UNL     1      -9.220  -1.837   1.934  1.00  0.00           O  
HETATM   32  C25 UNL     1      -8.150   0.159   1.086  1.00  0.00           C  
HETATM   33  C26 UNL     1      -6.683   0.469   1.228  1.00  0.00           C  
HETATM   34  C27 UNL     1      -5.937   0.051  -0.021  1.00  0.00           C  
HETATM   35  C28 UNL     1      -6.242   0.963  -1.178  1.00  0.00           C  
HETATM   36  C29 UNL     1      -4.418   0.067   0.193  1.00  0.00           C  
HETATM   37  C30 UNL     1      -3.891   1.343   0.702  1.00  0.00           C  
HETATM   38  C31 UNL     1      -2.790   2.010  -0.077  1.00  0.00           C  
HETATM   39  O7  UNL     1      -2.245   2.955   0.788  1.00  0.00           O  
HETATM   40  C32 UNL     1      -1.869   1.210  -0.848  1.00  0.00           C  
HETATM   41  C33 UNL     1      -1.726   1.707  -2.286  1.00  0.00           C  
HETATM   42  H1  UNL     1       0.313   2.751   1.591  1.00  0.00           H  
HETATM   43  H2  UNL     1       0.190   3.926   0.245  1.00  0.00           H  
HETATM   44  H3  UNL     1       1.754   3.297   0.733  1.00  0.00           H  
HETATM   45  H4  UNL     1       0.366   2.486  -1.449  1.00  0.00           H  
HETATM   46  H5  UNL     1       1.786   0.513  -1.435  1.00  0.00           H  
HETATM   47  H6  UNL     1       2.587   2.150  -1.210  1.00  0.00           H  
HETATM   48  H7  UNL     1       2.843   1.560   1.263  1.00  0.00           H  
HETATM   49  H8  UNL     1       2.319  -0.079   0.900  1.00  0.00           H  
HETATM   50  H9  UNL     1       4.768  -0.265   1.818  1.00  0.00           H  
HETATM   51  H10 UNL     1       6.406  -0.433  -0.710  1.00  0.00           H  
HETATM   52  H11 UNL     1       7.299   0.273   2.138  1.00  0.00           H  
HETATM   53  H12 UNL     1       7.142   1.317   0.721  1.00  0.00           H  
HETATM   54  H13 UNL     1       8.925   1.107  -1.061  1.00  0.00           H  
HETATM   55  H14 UNL     1      11.256   0.402  -1.516  1.00  0.00           H  
HETATM   56  H15 UNL     1      13.148  -0.940  -0.851  1.00  0.00           H  
HETATM   57  H16 UNL     1      10.784  -2.684   2.906  1.00  0.00           H  
HETATM   58  H17 UNL     1       8.911  -1.434   2.358  1.00  0.00           H  
HETATM   59  H18 UNL     1       7.739  -3.454  -0.385  1.00  0.00           H  
HETATM   60  H19 UNL     1      -0.159   0.126  -1.204  1.00  0.00           H  
HETATM   61  H20 UNL     1       0.112  -0.482   1.243  1.00  0.00           H  
HETATM   62  H21 UNL     1      -1.284   0.514   1.617  1.00  0.00           H  
HETATM   63  H22 UNL     1      -2.362  -1.400   0.904  1.00  0.00           H  
HETATM   64  H23 UNL     1      -1.035  -1.820  -0.183  1.00  0.00           H  
HETATM   65  H24 UNL     1      -1.885  -0.691  -1.937  1.00  0.00           H  
HETATM   66  H25 UNL     1      -4.120   0.422  -1.865  1.00  0.00           H  
HETATM   67  H26 UNL     1      -3.363  -2.405  -1.605  1.00  0.00           H  
HETATM   68  H27 UNL     1      -4.560  -1.645  -2.660  1.00  0.00           H  
HETATM   69  H28 UNL     1      -4.941  -2.806   0.145  1.00  0.00           H  
HETATM   70  H29 UNL     1      -5.776  -3.099  -1.393  1.00  0.00           H  
HETATM   71  H30 UNL     1      -7.123  -1.295  -1.214  1.00  0.00           H  
HETATM   72  H31 UNL     1      -7.273  -3.080   0.442  1.00  0.00           H  
HETATM   73  H32 UNL     1      -6.543  -2.063   1.700  1.00  0.00           H  
HETATM   74  H33 UNL     1      -8.997  -1.489  -0.061  1.00  0.00           H  
HETATM   75  H34 UNL     1      -9.884  -2.480   1.566  1.00  0.00           H  
HETATM   76  H35 UNL     1      -8.576   0.786   0.294  1.00  0.00           H  
HETATM   77  H36 UNL     1      -8.625   0.454   2.067  1.00  0.00           H  
HETATM   78  H37 UNL     1      -6.259  -0.083   2.099  1.00  0.00           H  
HETATM   79  H38 UNL     1      -6.594   1.537   1.472  1.00  0.00           H  
HETATM   80  H39 UNL     1      -5.557   1.832  -1.249  1.00  0.00           H  
HETATM   81  H40 UNL     1      -6.139   0.432  -2.165  1.00  0.00           H  
HETATM   82  H41 UNL     1      -7.267   1.392  -1.143  1.00  0.00           H  
HETATM   83  H42 UNL     1      -4.269  -0.717   0.986  1.00  0.00           H  
HETATM   84  H43 UNL     1      -4.768   2.055   0.792  1.00  0.00           H  
HETATM   85  H44 UNL     1      -3.553   1.260   1.780  1.00  0.00           H  
HETATM   86  H45 UNL     1      -3.354   2.670  -0.819  1.00  0.00           H  
HETATM   87  H46 UNL     1      -2.514   2.858   1.715  1.00  0.00           H  
HETATM   88  H47 UNL     1      -2.721   1.603  -2.753  1.00  0.00           H  
HETATM   89  H48 UNL     1      -1.521   2.815  -2.272  1.00  0.00           H  
HETATM   90  H49 UNL     1      -0.961   1.160  -2.847  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3   21   45
CONECT    3    4   46   47
CONECT    4    5   48   49
CONECT    5    6    6    7
CONECT    7    8   50
CONECT    8    9   18   51
CONECT    9   10   52   53
CONECT   10   11   11   17
CONECT   11   12   54
CONECT   12   13   13   55
CONECT   13   14   15
CONECT   14   56
CONECT   15   16   17   17
CONECT   16   57
CONECT   17   58
CONECT   18   19   19   20
CONECT   20   59
CONECT   21   22   40   60
CONECT   22   23   61   62
CONECT   23   24   63   64
CONECT   24   25   40   65
CONECT   25   26   36   66
CONECT   26   27   67   68
CONECT   27   28   69   70
CONECT   28   29   34   71
CONECT   29   30   72   73
CONECT   30   31   32   74
CONECT   31   75
CONECT   32   33   76   77
CONECT   33   34   78   79
CONECT   34   35   36
CONECT   35   80   81   82
CONECT   36   37   83
CONECT   37   38   84   85
CONECT   38   39   40   86
CONECT   39   87
CONECT   40   41
CONECT   41   88   89   90
END

HMDB0242439
     RDKit          3D
Deoxycholyl-L-dopa
 90 94  0  0  0  0  0  0  0  0999 V2000
    0.6627    2.9825    0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5646    1.8957   -0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9487    1.3787   -0.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7165    0.8369    0.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0638    0.3977   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3092    0.5420   -1.3019 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0101   -0.1617    0.8080 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3213   -0.6067    0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3694    0.2551    1.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7547   -0.1097    0.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4340    0.3980   -0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7221   -0.0003   -0.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3597   -0.9020    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6610   -1.3202   -0.0522 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6987   -1.4298    1.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3156   -2.3369    2.1211 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4092   -1.0058    1.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4892   -2.0501    0.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5840   -2.7650    1.1412 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6499   -2.7114    0.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4841    0.9124   -0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7187    0.0346    0.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7070   -0.9771    0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3292   -0.2680   -0.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7994   -0.3198   -1.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2197   -1.6811   -1.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3097   -2.2832   -0.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3842   -1.3386   -0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1384   -2.0151    0.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4487   -1.3015    0.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2201   -1.8372    1.9339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1499    0.1592    1.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6830    0.4691    1.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9368    0.0513   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2420    0.9632   -1.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4175    0.0673    0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8908    1.3430    0.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7904    2.0097   -0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2448    2.9548    0.7883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8689    1.2096   -0.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7262    1.7074   -2.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3132    2.7506    1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1903    3.9264    0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7545    3.2972    0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3658    2.4859   -1.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    0.5134   -1.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5866    2.1503   -1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8428    1.5596    1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3186   -0.0792    0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7682   -0.2651    1.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4060   -0.4332   -0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2992    0.2734    2.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1422    1.3169    0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9251    1.1074   -1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2559    0.4017   -1.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1476   -0.9399   -0.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7844   -2.6844    2.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9108   -1.4341    2.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7389   -3.4535   -0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1591    0.1256   -1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1120   -0.4822    1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2842    0.5137    1.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3625   -1.4004    0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0351   -1.8196   -0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8850   -0.6911   -1.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1203    0.4223   -1.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3630   -2.4051   -1.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5598   -1.6449   -2.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9405   -2.8064    0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7763   -3.0988   -1.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1228   -1.2947   -1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2728   -3.0803    0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5426   -2.0634    1.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9965   -1.4894   -0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8844   -2.4799    1.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5757    0.7864    0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6252    0.4537    2.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2595   -0.0829    2.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5937    1.5369    1.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5570    1.8325   -1.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1386    0.4318   -2.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2669    1.3923   -1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2690   -0.7170    0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7680    2.0549    0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5526    1.2597    1.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3545    2.6696   -0.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5139    2.8579    1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7210    1.6026   -2.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5209    2.8152   -2.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9615    1.1605   -2.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
  8 18  1  0
 18 19  2  0
 18 20  1  0
  2 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 17 10  1  0
 40 21  1  0
 40 24  1  0
 36 25  1  0
 34 28  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  3 46  1  0
  3 47  1  0
  4 48  1  0
  4 49  1  0
  7 50  1  0
  8 51  1  0
  9 52  1  0
  9 53  1  0
 11 54  1  0
 12 55  1  0
 14 56  1  0
 16 57  1  0
 17 58  1  0
 20 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 33 78  1  0
 33 79  1  0
 35 80  1  0
 35 81  1  0
 35 82  1  0
 36 83  1  0
 37 84  1  0
 37 85  1  0
 38 86  1  0
 39 87  1  0
 41 88  1  0
 41 89  1  0
 41 90  1  0
M  END

Synonyms

Not Available

Molecular Formula

C₃₃H₄₉NO₇

Average Mass

571.755

Monoisotopic Mass

571.350902922

IUPAC Name

2-(4-{5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanamido)-3-(3,4-dihydroxyphenyl)propanoic acid

Traditional Name

2-(4-{5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanamido)-3-(3,4-dihydroxyphenyl)propanoic acid

CAS Registry Number

Not Available

SMILES

CC(CCC(=O)NC(CC1=CC=C(O)C(O)=C1)C(O)=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C

InChI Identifier

InChI=1S/C33H49NO7/c1-18(4-11-30(39)34-26(31(40)41)14-19-5-10-27(36)28(37)15-19)23-8-9-24-22-7-6-20-16-21(35)12-13-32(20,2)25(22)17-29(38)33(23,24)3/h5,10,15,18,20-26,29,35-38H,4,6-9,11-14,16-17H2,1-3H3,(H,34,39)(H,40,41)

InChI Key

JETMSKKNSNPVER-UHFFFAOYSA-N

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0024 g/L	ALOGPS
logP	3.93	ALOGPS
logP	4.3	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	3.52	ChemAxon
pKa (Strongest Basic)	-0.31	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	147.32 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	155.08 m³·mol⁻¹	ChemAxon
Polarizability	64.35 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0fk9-0100090000-f6cdeefa343f2dc8d32e	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0zmr-0903160000-50d1aafb33b1757aa504	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-5901100000-030a4dc10b1e3261a816	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000090000-ad153a1f6c2cc11b8764	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0501390000-b36cb8284106427a0269	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-7901310000-97f2b6774e5045187e04	2021-10-12	View Spectrum

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Intestine

Tissue Locations

Intestine

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

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

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Intestine	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597

External Links

HMDB ID

HMDB0242439

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

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

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Guzior DV, Quinn RA: Review: microbial transformations of human bile acids. Microbiome. 2021 Jun 14;9(1):140. doi: 10.1186/s40168-021-01101-1. [PubMed:34127070 ]
Quinn RA, Melnik AV, Vrbanac A, Fu T, Patras KA, Christy MP, Bodai Z, Belda-Ferre P, Tripathi A, Chung LK, Downes M, Welch RD, Quinn M, Humphrey G, Panitchpakdi M, Weldon KC, Aksenov A, da Silva R, Avila-Pacheco J, Clish C, Bae S, Mallick H, Franzosa EA, Lloyd-Price J, Bussell R, Thron T, Nelson AT, Wang M, Leszczynski E, Vargas F, Gauglitz JM, Meehan MJ, Gentry E, Arthur TD, Komor AC, Poulsen O, Boland BS, Chang JT, Sandborn WJ, Lim M, Garg N, Lumeng JC, Xavier RJ, Kazmierczak BI, Jain R, Egan M, Rhee KE, Ferguson D, Raffatellu M, Vlamakis H, Haddad GG, Siegel D, Huttenhower C, Mazmanian SK, Evans RM, Nizet V, Knight R, Dorrestein PC: Global chemical effects of the microbiome include new bile-acid conjugations. Nature. 2020 Mar;579(7797):123-129. doi: 10.1038/s41586-020-2047-9. Epub 2020 Feb 26. [PubMed:32103176 ]

Showing metabocard for Deoxycholyl-L-dopa (MMDBc0057273)

MOL for #<Metabolite:0x00007fecb911d7c8>

3D MOL for #<Metabolite:0x00007fecb911d7c8>

3D SDF for #<Metabolite:0x00007fecb911d7c8>

3D-SDF for #<Metabolite:0x00007fecb911d7c8>

PDB for #<Metabolite:0x00007fecb911d7c8>

3D PDB for #<Metabolite:0x00007fecb911d7c8>

SMILES for #<Metabolite:0x00007fecb911d7c8>

INCHI for #<Metabolite:0x00007fecb911d7c8>

Structure for #<Metabolite:0x00007fecb911d7c8>

3D Structure for #<Metabolite:0x00007fecb911d7c8>