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Record Information

Version

5.0

Status

Predicted

Creation Date

2021-08-30 17:53:01 UTC

Update Date

2022-11-15 17:47:02 UTC

HMDB ID

HMDB0242391

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Chenodeoxycholylphenylalanine

Description

2-[(4-{5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-1-hydroxypentylidene)amino]-3-phenylpropanoic acid belongs to the class of organic compounds known as glycinated bile acids and derivatives. Glycinated bile acids and derivatives are compounds with a structure characterized by the presence of a glycine linked to a bile acid skeleton. Based on a literature review very few articles have been published on 2-[(4-{5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-1-hydroxypentylidene)amino]-3-phenylpropanoic acid.

Structure

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


  Mrv1652308302120032D          

 39 43  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
    1.8682   -3.5342    0.0000 O   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
    3.5243   -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
   10.7082   -3.2680    0.0000 C   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
 17 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
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 16 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 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  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 34 39  2  0  0  0  0
M  END

HMDB0242391
     RDKit          3D
Chenodeoxycholylphenylalanine
 88 92  0  0  0  0  0  0  0  0999 V2000
    2.1447   -1.4809    1.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6137   -0.1004    1.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3830    0.7061    2.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8480    0.8239    2.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    1.4637    1.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4361    1.9194    0.4098 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6391    1.6107    0.8936 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1099    2.2273   -0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0887    1.3772   -1.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5912    0.0772   -1.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7325   -1.0115   -0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2839   -2.2766   -1.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6656   -2.4743   -2.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5226   -1.3764   -3.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9812   -0.1225   -2.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8151    3.4808    0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9193    3.8363    1.2192 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3532    4.2448   -0.9721 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1662    0.0661    1.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583   -0.5045    3.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8371   -0.8407    2.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0767   -0.0273    1.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3486   -0.1339    1.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2247   -1.3090    1.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3098   -0.9603    2.1985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8459   -1.7699    0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5114   -0.5871   -0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3963   -1.1892   -1.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3430   -0.6264   -3.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8977    0.6466   -3.0721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8419   -0.5179   -3.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4380    0.7053   -2.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5279    0.4514   -1.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9085    1.7929   -0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1918    0.0723   -0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1312    1.1069   -0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8052    0.3860   -0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8114   -0.4062    0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7713   -1.8835    0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2633   -1.4197    1.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9449   -2.0569    2.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8992   -2.0813    0.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8474    0.3467    0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2842    0.1872    3.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9883    1.7496    2.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4220   -0.1171    2.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2302    1.4798    3.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3411    1.2425    1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2665    2.5448   -0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0040    1.2393   -0.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4105    1.9675   -1.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2064   -0.9022    0.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3750   -3.1461   -0.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3082   -3.4648   -2.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0414   -1.5060   -4.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8824    0.7586   -3.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9309    5.0625   -0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0450    1.1813    2.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2031   -1.4093    3.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2676    0.2160    4.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4243   -0.4642    3.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8584   -1.9207    2.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8714    1.0451    2.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9768    0.7692    1.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7497   -2.1543    1.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1581   -1.3137    1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1798   -2.3357   -0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6995   -2.4483    0.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1683   -0.1518    0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2537   -2.3046   -1.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4869   -1.1198   -1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8360   -1.3220   -3.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7558    0.6561   -2.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2974   -1.4207   -3.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7279   -0.2290   -4.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1825    1.4834   -2.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4725    1.0230   -2.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5784    1.6487    0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0638    2.4543   -0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5767    2.3565   -1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8527   -0.8397   -0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1843    1.8755    0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0331    1.5735   -1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0171    1.1344   -0.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7648   -0.3738   -1.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2338   -2.0937   -0.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7751   -2.3488    0.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3396   -2.4479    1.5415 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
 14 15  2  0
  8 16  1  0
 16 17  2  0
 16 18  1  0
  2 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 15 10  1  0
 38 19  1  0
 38 22  1  0
 35 23  1  0
 33 27  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  3 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  7 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
 11 52  1  0
 12 53  1  0
 13 54  1  0
 14 55  1  0
 15 56  1  0
 18 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 22 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
 28 70  1  0
 28 71  1  0
 29 72  1  0
 30 73  1  0
 31 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 34 78  1  0
 34 79  1  0
 34 80  1  0
 35 81  1  0
 36 82  1  0
 36 83  1  0
 37 84  1  0
 37 85  1  0
 39 86  1  0
 39 87  1  0
 39 88  1  0
M  END


  Mrv1652308302120032D          

 39 43  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
    1.8682   -3.5342    0.0000 O   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
    3.5243   -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
   10.7082   -3.2680    0.0000 C   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
 17 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
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 16 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 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  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 34 39  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242391

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC(=O)NC(CC1=CC=CC=C1)C(O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C33H49NO5/c1-20(9-12-29(37)34-27(31(38)39)17-21-7-5-4-6-8-21)24-10-11-25-30-26(14-16-33(24,25)3)32(2)15-13-23(35)18-22(32)19-28(30)36/h4-8,20,22-28,30,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)

> <INCHI_KEY>
CEMZGPKUKMFNNF-UHFFFAOYSA-N

> <FORMULA>
C33H49NO5

> <MOLECULAR_WEIGHT>
539.757

> <EXACT_MASS>
539.361073682

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
62.37590724381025

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-{5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanamido)-3-phenylpropanoic acid

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
4.833112893999999

> <ALOGPS_LOGS>
-5.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.191845502049766

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9003526391707

> <JCHEM_PKA_STRONGEST_BASIC>
-0.47307507952077954

> <JCHEM_POLAR_SURFACE_AREA>
106.86000000000001

> <JCHEM_REFRACTIVITY>
151.19019999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-{5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanamido)-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242391
     RDKit          3D
Chenodeoxycholylphenylalanine
 88 92  0  0  0  0  0  0  0  0999 V2000
    2.1447   -1.4809    1.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6137   -0.1004    1.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3830    0.7061    2.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8480    0.8239    2.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    1.4637    1.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4361    1.9194    0.4098 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6391    1.6107    0.8936 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1099    2.2273   -0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0887    1.3772   -1.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5912    0.0772   -1.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7325   -1.0115   -0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2839   -2.2766   -1.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6656   -2.4743   -2.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5226   -1.3764   -3.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9812   -0.1225   -2.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8151    3.4808    0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9193    3.8363    1.2192 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3532    4.2448   -0.9721 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1662    0.0661    1.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583   -0.5045    3.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8371   -0.8407    2.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0767   -0.0273    1.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3486   -0.1339    1.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2247   -1.3090    1.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3098   -0.9603    2.1985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8459   -1.7699    0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5114   -0.5871   -0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3963   -1.1892   -1.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3430   -0.6264   -3.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8977    0.6466   -3.0721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8419   -0.5179   -3.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4380    0.7053   -2.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5279    0.4514   -1.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9085    1.7929   -0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1918    0.0723   -0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1312    1.1069   -0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8052    0.3860   -0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8114   -0.4062    0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7713   -1.8835    0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2633   -1.4197    1.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9449   -2.0569    2.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8992   -2.0813    0.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8474    0.3467    0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2842    0.1872    3.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9883    1.7496    2.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4220   -0.1171    2.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2302    1.4798    3.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3411    1.2425    1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2665    2.5448   -0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0040    1.2393   -0.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4105    1.9675   -1.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2064   -0.9022    0.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3750   -3.1461   -0.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3082   -3.4648   -2.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0414   -1.5060   -4.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8824    0.7586   -3.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9309    5.0625   -0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0450    1.1813    2.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2031   -1.4093    3.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2676    0.2160    4.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4243   -0.4642    3.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8584   -1.9207    2.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8714    1.0451    2.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9768    0.7692    1.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7497   -2.1543    1.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1581   -1.3137    1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1798   -2.3357   -0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6995   -2.4483    0.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1683   -0.1518    0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2537   -2.3046   -1.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4869   -1.1198   -1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8360   -1.3220   -3.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7558    0.6561   -2.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2974   -1.4207   -3.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7279   -0.2290   -4.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1825    1.4834   -2.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4725    1.0230   -2.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5784    1.6487    0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0638    2.4543   -0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5767    2.3565   -1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8527   -0.8397   -0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1843    1.8755    0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0331    1.5735   -1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0171    1.1344   -0.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7648   -0.3738   -1.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2338   -2.0937   -0.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7751   -2.3488    0.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3396   -2.4479    1.5415 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
 14 15  2  0
  8 16  1  0
 16 17  2  0
 16 18  1  0
  2 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 15 10  1  0
 38 19  1  0
 38 22  1  0
 35 23  1  0
 33 27  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  3 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  7 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
 11 52  1  0
 12 53  1  0
 13 54  1  0
 14 55  1  0
 15 56  1  0
 18 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 22 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
 28 70  1  0
 28 71  1  0
 29 72  1  0
 30 73  1  0
 31 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 34 78  1  0
 34 79  1  0
 34 80  1  0
 35 81  1  0
 36 82  1  0
 36 83  1  0
 37 84  1  0
 37 85  1  0
 39 86  1  0
 39 87  1  0
 39 88  1  0
M  END

HEADER    PROTEIN                                 30-AUG-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-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  O   UNK     0       3.487  -6.597   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.505  -4.812   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.029  -3.348   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.477  -3.028   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.953  -1.563   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.459  -1.243   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.077  -0.419   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.584  -0.739   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.060  -2.203   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.090  -1.059   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.566  -2.524   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.596  -1.379   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.103  -1.699   0.000  0.00  0.00           C+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  C   UNK     0      19.989  -6.100   0.000  0.00  0.00           C+0
HETATM   39  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   28                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   20   27   28                                             
CONECT   27   26                                                            
CONECT   28   26   16   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   12   15   32                                             
CONECT   32   31                                                            
CONECT   33    4   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   34                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   86    0
END

COMPND    HMDB0242391
HETATM    1  C1  UNL     1       2.145  -1.481   1.678  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.614  -0.100   1.706  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.383   0.706   2.722  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.848   0.824   2.482  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.265   1.464   1.240  1.00  0.00           C  
HETATM    6  O1  UNL     1       3.436   1.919   0.410  1.00  0.00           O  
HETATM    7  N1  UNL     1       5.639   1.611   0.894  1.00  0.00           N  
HETATM    8  C6  UNL     1       6.110   2.227  -0.311  1.00  0.00           C  
HETATM    9  C7  UNL     1       7.089   1.377  -1.067  1.00  0.00           C  
HETATM   10  C8  UNL     1       6.591   0.077  -1.503  1.00  0.00           C  
HETATM   11  C9  UNL     1       6.733  -1.012  -0.673  1.00  0.00           C  
HETATM   12  C10 UNL     1       6.284  -2.277  -1.029  1.00  0.00           C  
HETATM   13  C11 UNL     1       5.666  -2.474  -2.267  1.00  0.00           C  
HETATM   14  C12 UNL     1       5.523  -1.376  -3.106  1.00  0.00           C  
HETATM   15  C13 UNL     1       5.981  -0.123  -2.723  1.00  0.00           C  
HETATM   16  C14 UNL     1       6.815   3.481   0.040  1.00  0.00           C  
HETATM   17  O2  UNL     1       6.919   3.836   1.219  1.00  0.00           O  
HETATM   18  O3  UNL     1       7.353   4.245  -0.972  1.00  0.00           O  
HETATM   19  C15 UNL     1       0.166   0.066   1.931  1.00  0.00           C  
HETATM   20  C16 UNL     1      -0.358  -0.504   3.232  1.00  0.00           C  
HETATM   21  C17 UNL     1      -1.837  -0.841   2.951  1.00  0.00           C  
HETATM   22  C18 UNL     1      -2.077  -0.027   1.717  1.00  0.00           C  
HETATM   23  C19 UNL     1      -3.349  -0.134   1.026  1.00  0.00           C  
HETATM   24  C20 UNL     1      -4.225  -1.309   1.358  1.00  0.00           C  
HETATM   25  O4  UNL     1      -5.310  -0.960   2.199  1.00  0.00           O  
HETATM   26  C21 UNL     1      -4.846  -1.770   0.062  1.00  0.00           C  
HETATM   27  C22 UNL     1      -5.511  -0.587  -0.668  1.00  0.00           C  
HETATM   28  C23 UNL     1      -6.396  -1.189  -1.673  1.00  0.00           C  
HETATM   29  C24 UNL     1      -6.343  -0.626  -3.065  1.00  0.00           C  
HETATM   30  O5  UNL     1      -6.898   0.647  -3.072  1.00  0.00           O  
HETATM   31  C25 UNL     1      -4.842  -0.518  -3.379  1.00  0.00           C  
HETATM   32  C26 UNL     1      -4.438   0.705  -2.553  1.00  0.00           C  
HETATM   33  C27 UNL     1      -4.528   0.451  -1.081  1.00  0.00           C  
HETATM   34  C28 UNL     1      -4.909   1.793  -0.460  1.00  0.00           C  
HETATM   35  C29 UNL     1      -3.192   0.072  -0.478  1.00  0.00           C  
HETATM   36  C30 UNL     1      -2.131   1.107  -0.607  1.00  0.00           C  
HETATM   37  C31 UNL     1      -0.805   0.386  -0.359  1.00  0.00           C  
HETATM   38  C32 UNL     1      -0.811  -0.406   0.923  1.00  0.00           C  
HETATM   39  C33 UNL     1      -0.771  -1.884   0.695  1.00  0.00           C  
HETATM   40  H1  UNL     1       3.263  -1.420   1.637  1.00  0.00           H  
HETATM   41  H2  UNL     1       1.945  -2.057   2.627  1.00  0.00           H  
HETATM   42  H3  UNL     1       1.899  -2.081   0.777  1.00  0.00           H  
HETATM   43  H4  UNL     1       1.847   0.347   0.708  1.00  0.00           H  
HETATM   44  H5  UNL     1       2.284   0.187   3.726  1.00  0.00           H  
HETATM   45  H6  UNL     1       1.988   1.750   2.802  1.00  0.00           H  
HETATM   46  H7  UNL     1       4.422  -0.117   2.632  1.00  0.00           H  
HETATM   47  H8  UNL     1       4.230   1.480   3.335  1.00  0.00           H  
HETATM   48  H9  UNL     1       6.341   1.243   1.568  1.00  0.00           H  
HETATM   49  H10 UNL     1       5.267   2.545  -0.978  1.00  0.00           H  
HETATM   50  H11 UNL     1       8.004   1.239  -0.458  1.00  0.00           H  
HETATM   51  H12 UNL     1       7.410   1.968  -1.964  1.00  0.00           H  
HETATM   52  H13 UNL     1       7.206  -0.902   0.298  1.00  0.00           H  
HETATM   53  H14 UNL     1       6.375  -3.146  -0.413  1.00  0.00           H  
HETATM   54  H15 UNL     1       5.308  -3.465  -2.559  1.00  0.00           H  
HETATM   55  H16 UNL     1       5.041  -1.506  -4.080  1.00  0.00           H  
HETATM   56  H17 UNL     1       5.882   0.759  -3.361  1.00  0.00           H  
HETATM   57  H18 UNL     1       7.931   5.063  -0.790  1.00  0.00           H  
HETATM   58  H19 UNL     1      -0.045   1.181   2.040  1.00  0.00           H  
HETATM   59  H20 UNL     1       0.203  -1.409   3.544  1.00  0.00           H  
HETATM   60  H21 UNL     1      -0.268   0.216   4.070  1.00  0.00           H  
HETATM   61  H22 UNL     1      -2.424  -0.464   3.787  1.00  0.00           H  
HETATM   62  H23 UNL     1      -1.858  -1.921   2.793  1.00  0.00           H  
HETATM   63  H24 UNL     1      -1.871   1.045   2.029  1.00  0.00           H  
HETATM   64  H25 UNL     1      -3.977   0.769   1.324  1.00  0.00           H  
HETATM   65  H26 UNL     1      -3.750  -2.154   1.835  1.00  0.00           H  
HETATM   66  H27 UNL     1      -6.158  -1.314   1.881  1.00  0.00           H  
HETATM   67  H28 UNL     1      -4.180  -2.336  -0.586  1.00  0.00           H  
HETATM   68  H29 UNL     1      -5.699  -2.448   0.342  1.00  0.00           H  
HETATM   69  H30 UNL     1      -6.168  -0.152   0.148  1.00  0.00           H  
HETATM   70  H31 UNL     1      -6.254  -2.305  -1.800  1.00  0.00           H  
HETATM   71  H32 UNL     1      -7.487  -1.120  -1.375  1.00  0.00           H  
HETATM   72  H33 UNL     1      -6.836  -1.322  -3.744  1.00  0.00           H  
HETATM   73  H34 UNL     1      -7.756   0.656  -2.548  1.00  0.00           H  
HETATM   74  H35 UNL     1      -4.297  -1.421  -3.084  1.00  0.00           H  
HETATM   75  H36 UNL     1      -4.728  -0.229  -4.435  1.00  0.00           H  
HETATM   76  H37 UNL     1      -5.183   1.483  -2.824  1.00  0.00           H  
HETATM   77  H38 UNL     1      -3.473   1.023  -2.923  1.00  0.00           H  
HETATM   78  H39 UNL     1      -5.578   1.649   0.434  1.00  0.00           H  
HETATM   79  H40 UNL     1      -4.064   2.454  -0.279  1.00  0.00           H  
HETATM   80  H41 UNL     1      -5.577   2.357  -1.180  1.00  0.00           H  
HETATM   81  H42 UNL     1      -2.853  -0.840  -0.993  1.00  0.00           H  
HETATM   82  H43 UNL     1      -2.184   1.876   0.202  1.00  0.00           H  
HETATM   83  H44 UNL     1      -2.033   1.573  -1.593  1.00  0.00           H  
HETATM   84  H45 UNL     1      -0.017   1.134  -0.429  1.00  0.00           H  
HETATM   85  H46 UNL     1      -0.765  -0.374  -1.195  1.00  0.00           H  
HETATM   86  H47 UNL     1      -0.234  -2.094  -0.274  1.00  0.00           H  
HETATM   87  H48 UNL     1      -1.775  -2.349   0.522  1.00  0.00           H  
HETATM   88  H49 UNL     1      -0.340  -2.448   1.542  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3   19   43
CONECT    3    4   44   45
CONECT    4    5   46   47
CONECT    5    6    6    7
CONECT    7    8   48
CONECT    8    9   16   49
CONECT    9   10   50   51
CONECT   10   11   11   15
CONECT   11   12   52
CONECT   12   13   13   53
CONECT   13   14   54
CONECT   14   15   15   55
CONECT   15   56
CONECT   16   17   17   18
CONECT   18   57
CONECT   19   20   38   58
CONECT   20   21   59   60
CONECT   21   22   61   62
CONECT   22   23   38   63
CONECT   23   24   35   64
CONECT   24   25   26   65
CONECT   25   66
CONECT   26   27   67   68
CONECT   27   28   33   69
CONECT   28   29   70   71
CONECT   29   30   31   72
CONECT   30   73
CONECT   31   32   74   75
CONECT   32   33   76   77
CONECT   33   34   35
CONECT   34   78   79   80
CONECT   35   36   81
CONECT   36   37   82   83
CONECT   37   38   84   85
CONECT   38   39
CONECT   39   86   87   88
END

HMDB0242391
     RDKit          3D
Chenodeoxycholylphenylalanine
 88 92  0  0  0  0  0  0  0  0999 V2000
    2.1447   -1.4809    1.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6137   -0.1004    1.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3830    0.7061    2.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8480    0.8239    2.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    1.4637    1.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4361    1.9194    0.4098 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6391    1.6107    0.8936 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1099    2.2273   -0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0887    1.3772   -1.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5912    0.0772   -1.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7325   -1.0115   -0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2839   -2.2766   -1.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6656   -2.4743   -2.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5226   -1.3764   -3.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9812   -0.1225   -2.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8151    3.4808    0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9193    3.8363    1.2192 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3532    4.2448   -0.9721 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1662    0.0661    1.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583   -0.5045    3.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8371   -0.8407    2.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0767   -0.0273    1.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3486   -0.1339    1.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2247   -1.3090    1.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3098   -0.9603    2.1985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8459   -1.7699    0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5114   -0.5871   -0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3963   -1.1892   -1.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3430   -0.6264   -3.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8977    0.6466   -3.0721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8419   -0.5179   -3.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4380    0.7053   -2.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5279    0.4514   -1.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9085    1.7929   -0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1918    0.0723   -0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1312    1.1069   -0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8052    0.3860   -0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8114   -0.4062    0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7713   -1.8835    0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2633   -1.4197    1.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9449   -2.0569    2.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8992   -2.0813    0.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8474    0.3467    0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2842    0.1872    3.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9883    1.7496    2.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4220   -0.1171    2.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2302    1.4798    3.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3411    1.2425    1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2665    2.5448   -0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0040    1.2393   -0.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4105    1.9675   -1.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2064   -0.9022    0.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3750   -3.1461   -0.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3082   -3.4648   -2.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0414   -1.5060   -4.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8824    0.7586   -3.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9309    5.0625   -0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0450    1.1813    2.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2031   -1.4093    3.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2676    0.2160    4.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4243   -0.4642    3.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8584   -1.9207    2.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8714    1.0451    2.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9768    0.7692    1.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7497   -2.1543    1.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1581   -1.3137    1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1798   -2.3357   -0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6995   -2.4483    0.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1683   -0.1518    0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2537   -2.3046   -1.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4869   -1.1198   -1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8360   -1.3220   -3.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7558    0.6561   -2.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2974   -1.4207   -3.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7279   -0.2290   -4.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1825    1.4834   -2.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4725    1.0230   -2.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5784    1.6487    0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0638    2.4543   -0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5767    2.3565   -1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8527   -0.8397   -0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1843    1.8755    0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0331    1.5735   -1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0171    1.1344   -0.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7648   -0.3738   -1.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2338   -2.0937   -0.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7751   -2.3488    0.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3396   -2.4479    1.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[(4-{5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-14-yl}-1-hydroxypentylidene)amino]-3-phenylpropanoate	Generator

Chemical Formula

C₃₃H₄₉NO₅

Average Molecular Weight

539.757

Monoisotopic Molecular Weight

539.361073682

IUPAC Name

2-(4-{5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanamido)-3-phenylpropanoic acid

Traditional Name

2-(4-{5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanamido)-3-phenylpropanoic acid

CAS Registry Number

Not Available

SMILES

CC(CCC(=O)NC(CC1=CC=CC=C1)C(O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C

InChI Identifier

InChI=1S/C33H49NO5/c1-20(9-12-29(37)34-27(31(38)39)17-21-7-5-4-6-8-21)24-10-11-25-30-26(14-16-33(24,25)3)32(2)15-13-23(35)18-22(32)19-28(30)36/h4-8,20,22-28,30,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)

InChI Key

CEMZGPKUKMFNNF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycinated bile acids and derivatives. Glycinated bile acids and derivatives are compounds with a structure characterized by the presence of a glycine linked to a bile acid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Glycinated bile acids and derivatives

Alternative Parents

Substituents

Glycinated bile acid
Dihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
7-hydroxysteroid
Hydroxysteroid
3-hydroxysteroid
Phenylalanine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
3-phenylpropanoic-acid
Amphetamine or derivatives
Alpha-amino acid or derivatives
Fatty acyl
Benzenoid
N-acyl-amine
Fatty amide
Monocyclic benzene moiety
Cyclic alcohol
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

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	3.55	ALOGPS
logP	4.83	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	3.9	ChemAxon
pKa (Strongest Basic)	-0.47	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	106.86 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	151.19 m³·mol⁻¹	ChemAxon
Polarizability	62.38 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	249.346	30932474
DeepCCS	[M+Na]+	224.771	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Chenodeoxycholylphenylalanine	CC(CCC(=O)NC(CC1=CC=CC=C1)C(O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C	3734.7	Standard polar	33892256
Chenodeoxycholylphenylalanine	CC(CCC(=O)NC(CC1=CC=CC=C1)C(O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C	3318.0	Standard non polar	33892256
Chenodeoxycholylphenylalanine	CC(CCC(=O)NC(CC1=CC=CC=C1)C(O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C	4606.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Chenodeoxycholylphenylalanine,4TMS,isomer #1	CC(CCC(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	4137.4	Semi standard non polar	33892256
Chenodeoxycholylphenylalanine,4TMS,isomer #1	CC(CCC(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	4261.3	Standard non polar	33892256
Chenodeoxycholylphenylalanine,4TMS,isomer #1	CC(CCC(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	4769.7	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chenodeoxycholylphenylalanine 10V, Positive-QTOF	splash10-0006-0101590000-1ff1849efa5b6fa9e7d1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chenodeoxycholylphenylalanine 20V, Positive-QTOF	splash10-00di-0904340000-ea35b3e28ca28b4d9480	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chenodeoxycholylphenylalanine 40V, Positive-QTOF	splash10-0fdy-6943010000-30dae29d0542f6b12297	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chenodeoxycholylphenylalanine 10V, Negative-QTOF	splash10-000i-0000090000-cb42f49db4b4729cd6b6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chenodeoxycholylphenylalanine 20V, Negative-QTOF	splash10-000i-2301190000-1b34102b1ee9dd9a2ce0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chenodeoxycholylphenylalanine 40V, Negative-QTOF	splash10-0006-9603420000-2e30d479cd763dda8c3e	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Intestine

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

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

137628355

PDB ID

Not Available

ChEBI ID

Not Available

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 Chenodeoxycholylphenylalanine (HMDB0242391)

MOL for HMDB0242391 (Chenodeoxycholylphenylalanine)

3D MOL for HMDB0242391 (Chenodeoxycholylphenylalanine)

3D SDF for HMDB0242391 (Chenodeoxycholylphenylalanine)

3D-SDF for HMDB0242391 (Chenodeoxycholylphenylalanine)

PDB for HMDB0242391 (Chenodeoxycholylphenylalanine)

3D PDB for HMDB0242391 (Chenodeoxycholylphenylalanine)

SMILES for HMDB0242391 (Chenodeoxycholylphenylalanine)

INCHI for HMDB0242391 (Chenodeoxycholylphenylalanine)

Structure for HMDB0242391 (Chenodeoxycholylphenylalanine)

3D Structure for HMDB0242391 (Chenodeoxycholylphenylalanine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra