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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 20:52:30 UTC

Update Date

2021-09-26 22:50:47 UTC

HMDB ID

HMDB0243626

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(6-Phe)BN (6-13) methyl ester

Description

(6-Phe)BN (6-13) methyl ester belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Based on a literature review very few articles have been published on (6-Phe)BN (6-13) methyl ester. This compound has been identified in human blood as reported by (PMID: 31557052 ). (6-phe)bn (6-13) methyl ester is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (6-Phe)BN (6-13) methyl ester is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309102122522D          

 70 73  0  0  0  0            999 V2000
    3.8894  -14.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2553  -13.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7979  -13.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0786  -13.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4445  -13.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9872  -12.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3531  -11.7262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1638  -12.5184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7065  -11.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2679  -13.0994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6338  -12.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1764  -11.6733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4571  -12.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9145  -12.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5486  -13.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9317  -14.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3552  -15.0539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6158  -14.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7353  -13.8717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8230  -11.5677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6463  -11.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1037  -12.2015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0122  -10.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8355  -10.7227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2014   -9.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7440   -9.2967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0247   -9.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4821  -10.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3054  -10.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1162  -11.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3907   -9.1910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2140   -9.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6714   -9.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5799   -8.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1225   -7.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4032   -8.3460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7691   -7.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3117   -6.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5924   -7.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9583   -6.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5009   -6.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6766   -6.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4538   -5.2999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1404   -4.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2599   -4.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0266   -3.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6738   -4.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5542   -5.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7876   -5.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0498   -8.2404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6839   -8.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8606   -9.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1413   -9.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9646   -9.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4220  -10.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2453  -10.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7027  -10.9339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6112   -9.5079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7754  -10.4058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2328  -11.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0561  -11.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8668  -11.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3242  -12.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1475  -12.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5135  -11.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3368  -11.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7942  -12.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4282  -13.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6049  -13.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0435  -11.8846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 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  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 15 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  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
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 44 49  1  0  0  0  0
 41 49  1  0  0  0  0
 39 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
 53 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
 65 66  1  0  0  0  0
 66 67  2  0  0  0  0
 67 68  1  0  0  0  0
 68 69  2  0  0  0  0
 64 69  1  0  0  0  0
 62 70  1  0  0  0  0
M  END

HMDB0243626
     RDKit          3D
(6-Phe)BN (6-13) methyl ester
136139  0  0  0  0  0  0  0  0999 V2000
   -7.4038    4.9711    0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3665    3.9577    0.1707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2865    2.7500    0.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4044    2.5278    1.6777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2753    1.6184    0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6015    2.1916    0.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8112    1.3606    0.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8867    0.1214    1.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1110    1.0637   -0.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9563    0.4688    1.3289 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9949   -0.5035    0.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4524   -0.2645   -0.2427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6736   -1.7164    1.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5080   -2.8918    1.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2999   -4.1673    1.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6536   -4.1434    3.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5166   -5.0881    3.4980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8008   -5.7782    2.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1065   -5.2548    1.3633 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2738   -2.0689    1.2498 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3557   -2.6261    2.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7824   -2.8628    3.3398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9692   -3.0307    1.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3637   -2.6880    0.7222 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1276   -1.3866    0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5261   -0.4429    1.0357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4634   -0.9793   -1.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6322    0.2010   -0.6494 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2799    0.0776   -0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2030   -1.1224   -0.4136 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6826    1.1214    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1670    1.9015    1.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9846    0.5427    0.3511 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2252    1.0963   -0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2126    2.1581   -0.6871 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4800    0.4361    0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5678   -0.0923    1.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4140    0.9265    2.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2532    1.1684    3.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4787    2.1682    4.3434 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7638    2.6292    4.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4218    3.6412    4.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7243    3.9079    4.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3056    3.1388    3.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6555    2.1229    2.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3282    1.8441    3.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6729    1.0997   -0.1569 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6826    0.3951   -0.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4270   -0.8647   -1.0456 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9277    0.9316   -1.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6505    1.1193   -2.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5138    2.0601   -3.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7648    3.4172   -2.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6626    4.3330   -2.5940 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8641    3.8254   -2.3186 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0257   -0.0140   -1.2527 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3172    0.1645   -1.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6144    1.2198   -2.3905 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3943   -0.8009   -1.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4723   -0.5615   -2.4865 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9613   -2.2095   -1.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2788   -2.7863   -2.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9169   -2.9324   -2.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3471   -3.4966   -3.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1737   -3.9148   -4.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5416   -3.7732   -4.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1038   -3.2236   -3.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3256   -0.7097   -2.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1505   -1.8734   -2.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2243    0.5111   -1.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7654    5.7063    1.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4486    4.5202    0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2194    5.5468   -0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0960    1.4415   -0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7250    3.0968    0.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5798    2.5877    1.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6922    2.0020    0.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9559   -0.2575    1.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6979    0.3694    2.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2366   -0.6971    1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2902    0.4772   -1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2292    2.0428   -1.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0585    0.5132   -0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3807    0.3072    2.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7099   -1.6578    2.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309102122522D          

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M  END
> <DATABASE_ID>
HMDB0243626

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C(CC(C)C)NC(=O)C(CC1C=NC=N1)NC(=O)CNC(=O)C(NC(=O)C(C)NC(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)C(CCC(N)=O)NC(=O)C(N)CC1=CC=CC=C1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C48H66N12O10/c1-26(2)18-38(48(69)70-6)59-46(67)37(21-31-23-51-25-54-31)56-40(62)24-53-47(68)41(27(3)4)60-42(63)28(5)55-45(66)36(20-30-22-52-34-15-11-10-14-32(30)34)58-44(65)35(16-17-39(50)61)57-43(64)33(49)19-29-12-8-7-9-13-29/h7-15,22-23,25-28,31,33,35-38,41,52H,16-21,24,49H2,1-6H3,(H2,50,61)(H,53,68)(H,55,66)(H,56,62)(H,57,64)(H,58,65)(H,59,67)(H,60,63)

> <INCHI_KEY>
ORCBJPDHGBTVHS-UHFFFAOYSA-N

> <FORMULA>
C48H66N12O10

> <MOLECULAR_WEIGHT>
971.13

> <EXACT_MASS>
970.502486373

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
101.15683931728354

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-(2-{2-[2-(2-{2-[2-(2-amino-3-phenylpropanamido)-4-carbamoylbutanamido]-3-(1H-indol-3-yl)propanamido}propanamido)-3-methylbutanamido]acetamido}-3-(4H-imidazol-4-yl)propanamido)-4-methylpentanoate

> <ALOGPS_LOGP>
1.54

> <JCHEM_LOGP>
-1.4982321430000018

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.94445697888798

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.52822096631181

> <JCHEM_PKA_STRONGEST_BASIC>
7.7087252401855455

> <JCHEM_POLAR_SURFACE_AREA>
339.6199999999999

> <JCHEM_REFRACTIVITY>
254.5992

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-(2-{2-[2-(2-{2-[2-(2-amino-3-phenylpropanamido)-4-carbamoylbutanamido]-3-(1H-indol-3-yl)propanamido}propanamido)-3-methylbutanamido]acetamido}-3-(4H-imidazol-4-yl)propanamido)-4-methylpentanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0243626
     RDKit          3D
(6-Phe)BN (6-13) methyl ester
136139  0  0  0  0  0  0  0  0999 V2000
   -7.4038    4.9711    0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3665    3.9577    0.1707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2865    2.7500    0.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4044    2.5278    1.6777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2753    1.6184    0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6015    2.1916    0.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8112    1.3606    0.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8867    0.1214    1.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1110    1.0637   -0.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9563    0.4688    1.3289 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9949   -0.5035    0.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4524   -0.2645   -0.2427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6736   -1.7164    1.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5080   -2.8918    1.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2999   -4.1673    1.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6536   -4.1434    3.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5166   -5.0881    3.4980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8008   -5.7782    2.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1065   -5.2548    1.3633 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2738   -2.0689    1.2498 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3557   -2.6261    2.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7824   -2.8628    3.3398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9692   -3.0307    1.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3637   -2.6880    0.7222 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1276   -1.3866    0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5261   -0.4429    1.0357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4634   -0.9793   -1.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6322    0.2010   -0.6494 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2799    0.0776   -0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2030   -1.1224   -0.4136 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6826    1.1214    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1670    1.9015    1.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9846    0.5427    0.3511 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2252    1.0963   -0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2126    2.1581   -0.6871 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4800    0.4361    0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5678   -0.0923    1.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4140    0.9265    2.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2532    1.1684    3.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4787    2.1682    4.3434 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7638    2.6292    4.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4218    3.6412    4.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7243    3.9079    4.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3056    3.1388    3.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6555    2.1229    2.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3282    1.8441    3.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6729    1.0997   -0.1569 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6826    0.3951   -0.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4270   -0.8647   -1.0456 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9277    0.9316   -1.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6505    1.1193   -2.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5138    2.0601   -3.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7648    3.4172   -2.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6626    4.3330   -2.5940 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8641    3.8254   -2.3186 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0257   -0.0140   -1.2527 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3172    0.1645   -1.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6144    1.2198   -2.3905 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3943   -0.8009   -1.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4723   -0.5615   -2.4865 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9613   -2.2095   -1.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2788   -2.7863   -2.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9169   -2.9324   -2.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3471   -3.4966   -3.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1737   -3.9148   -4.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5416   -3.7732   -4.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1038   -3.2236   -3.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3256   -0.7097   -2.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1505   -1.8734   -2.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2243    0.5111   -1.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7654    5.7063    1.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4486    4.5202    0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2194    5.5468   -0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0960    1.4415   -0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7250    3.0968    0.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5798    2.5877    1.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6922    2.0020    0.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9559   -0.2575    1.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6979    0.3694    2.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2366   -0.6971    1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2902    0.4772   -1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2292    2.0428   -1.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0585    0.5132   -0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3807    0.3072    2.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7099   -1.6578    2.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3267   -3.1012    0.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5981   -2.6421    1.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2355   -4.5400    1.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2913   -3.4953    4.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4682   -6.6162    2.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9664   -1.8804    0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4009   -2.4200    2.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8472   -4.1163    2.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0741   -3.5200    0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7319   -1.7829   -1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0947    1.1271   -0.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8557    1.9099   -0.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139    2.8538    1.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8956    2.1308    1.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3938    1.3070    2.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0268   -0.3562    0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4680   -0.5542   -0.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5764   -0.5780    1.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929   -0.9044    1.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3480    0.5718    3.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7947    2.5738    5.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9191    4.2171    5.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2789    4.6971    5.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3407    3.3661    3.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1320    1.5302    2.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8197    2.1116    0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2663    1.9170   -1.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6028    1.4862   -3.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4254    0.1493   -3.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3691    2.1013   -4.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5771    1.6401   -2.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5629    4.8363   -1.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0088    4.4914   -3.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8380   -0.9083   -0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8762   -0.5906   -0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1175   -0.7490   -3.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6700    0.4744   -2.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2974   -2.3196   -0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8431   -2.8744   -1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2594   -2.6284   -1.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2644   -3.6059   -3.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7386   -4.3709   -5.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1661   -4.1203   -5.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1965   -3.1300   -3.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4690    0.5220   -0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1624    0.4531   -2.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       7.260 -27.410   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.943 -26.030   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.089 -24.748   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.480 -25.931   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.163 -24.551   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.309 -23.269   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       9.992 -21.889   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       7.773 -23.368   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.919 -22.086   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      11.700 -24.452   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      12.383 -23.072   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      11.529 -21.790   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      13.920 -22.973   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.774 -24.255   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.091 -25.635   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.806 -26.999   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      13.730 -28.101   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      12.349 -27.418   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      12.573 -25.894   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0      14.603 -21.593   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      16.140 -21.494   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      16.994 -22.776   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      16.823 -20.114   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      18.360 -20.016   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      19.043 -18.635   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      18.189 -17.354   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      20.580 -18.537   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      21.433 -19.818   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      22.970 -19.720   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      20.750 -21.199   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      21.263 -17.157   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      22.799 -17.058   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      23.653 -18.340   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      23.482 -15.678   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      22.629 -14.396   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      25.019 -15.579   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      25.702 -14.199   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      24.849 -12.917   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      27.239 -14.100   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      27.922 -12.720   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      27.068 -11.438   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      25.530 -11.376   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      25.114  -9.893   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      26.395  -9.039   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      26.618  -7.516   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      28.050  -6.947   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      29.258  -7.902   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      29.035  -9.426   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      27.603  -9.994   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0      28.093 -15.382   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0      27.410 -16.762   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      25.873 -16.861   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      28.264 -18.044   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      29.801 -17.945   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      30.654 -19.227   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      32.191 -19.128   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      33.045 -20.410   0.000  0.00  0.00           O+0
HETATM   58  N   UNK     0      32.874 -17.748   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0      27.581 -19.424   0.000  0.00  0.00           N+0
HETATM   60  C   UNK     0      28.434 -20.706   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      29.971 -20.607   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      27.751 -22.086   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      28.605 -23.368   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      30.142 -23.269   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      30.825 -21.889   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      32.362 -21.790   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      33.216 -23.072   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      32.533 -24.452   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      30.996 -24.551   0.000  0.00  0.00           C+0
HETATM   70  N   UNK     0      26.215 -22.185   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8                                                            
CONECT   10    5   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   20                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   15                                                       
CONECT   20   13   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   31                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   27   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   50                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   49                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   44   41                                                  
CONECT   50   39   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   59                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56                                                            
CONECT   59   53   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63   70                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65   69                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   64                                                       
CONECT   70   62                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  146    0
END

COMPND    HMDB0243626
HETATM    1  C1  UNL     1      -7.404   4.971   0.461  1.00  0.00           C  
HETATM    2  O1  UNL     1      -8.367   3.958   0.171  1.00  0.00           O  
HETATM    3  C2  UNL     1      -8.286   2.750   0.830  1.00  0.00           C  
HETATM    4  O2  UNL     1      -7.404   2.528   1.678  1.00  0.00           O  
HETATM    5  C3  UNL     1      -9.275   1.618   0.553  1.00  0.00           C  
HETATM    6  C4  UNL     1     -10.602   2.192   0.835  1.00  0.00           C  
HETATM    7  C5  UNL     1     -11.811   1.361   0.656  1.00  0.00           C  
HETATM    8  C6  UNL     1     -11.887   0.121   1.498  1.00  0.00           C  
HETATM    9  C7  UNL     1     -12.111   1.064  -0.796  1.00  0.00           C  
HETATM   10  N1  UNL     1      -8.956   0.469   1.329  1.00  0.00           N  
HETATM   11  C8  UNL     1      -7.995  -0.503   0.852  1.00  0.00           C  
HETATM   12  O3  UNL     1      -7.452  -0.265  -0.243  1.00  0.00           O  
HETATM   13  C9  UNL     1      -7.674  -1.716   1.637  1.00  0.00           C  
HETATM   14  C10 UNL     1      -8.508  -2.892   1.151  1.00  0.00           C  
HETATM   15  C11 UNL     1      -8.300  -4.167   1.895  1.00  0.00           C  
HETATM   16  C12 UNL     1      -8.654  -4.143   3.318  1.00  0.00           C  
HETATM   17  N2  UNL     1      -9.517  -5.088   3.498  1.00  0.00           N  
HETATM   18  C13 UNL     1      -9.801  -5.778   2.293  1.00  0.00           C  
HETATM   19  N3  UNL     1      -9.106  -5.255   1.363  1.00  0.00           N  
HETATM   20  N4  UNL     1      -6.274  -2.069   1.250  1.00  0.00           N  
HETATM   21  C14 UNL     1      -5.356  -2.626   2.111  1.00  0.00           C  
HETATM   22  O4  UNL     1      -5.782  -2.863   3.340  1.00  0.00           O  
HETATM   23  C15 UNL     1      -3.969  -3.031   1.958  1.00  0.00           C  
HETATM   24  N5  UNL     1      -3.364  -2.688   0.722  1.00  0.00           N  
HETATM   25  C16 UNL     1      -3.128  -1.387   0.261  1.00  0.00           C  
HETATM   26  O5  UNL     1      -3.526  -0.443   1.036  1.00  0.00           O  
HETATM   27  C17 UNL     1      -2.463  -0.979  -1.002  1.00  0.00           C  
HETATM   28  N6  UNL     1      -1.632   0.201  -0.649  1.00  0.00           N  
HETATM   29  C18 UNL     1      -0.280   0.078  -0.349  1.00  0.00           C  
HETATM   30  O6  UNL     1       0.203  -1.122  -0.414  1.00  0.00           O  
HETATM   31  C19 UNL     1       0.683   1.121   0.039  1.00  0.00           C  
HETATM   32  C20 UNL     1       0.167   1.902   1.271  1.00  0.00           C  
HETATM   33  N7  UNL     1       1.985   0.543   0.351  1.00  0.00           N  
HETATM   34  C21 UNL     1       3.225   1.096  -0.038  1.00  0.00           C  
HETATM   35  O7  UNL     1       3.213   2.158  -0.687  1.00  0.00           O  
HETATM   36  C22 UNL     1       4.480   0.436   0.307  1.00  0.00           C  
HETATM   37  C23 UNL     1       4.568  -0.092   1.714  1.00  0.00           C  
HETATM   38  C24 UNL     1       4.414   0.927   2.764  1.00  0.00           C  
HETATM   39  C25 UNL     1       3.253   1.168   3.504  1.00  0.00           C  
HETATM   40  N8  UNL     1       3.479   2.168   4.343  1.00  0.00           N  
HETATM   41  C26 UNL     1       4.764   2.629   4.206  1.00  0.00           C  
HETATM   42  C27 UNL     1       5.422   3.641   4.860  1.00  0.00           C  
HETATM   43  C28 UNL     1       6.724   3.908   4.527  1.00  0.00           C  
HETATM   44  C29 UNL     1       7.306   3.139   3.548  1.00  0.00           C  
HETATM   45  C30 UNL     1       6.655   2.123   2.891  1.00  0.00           C  
HETATM   46  C31 UNL     1       5.328   1.844   3.221  1.00  0.00           C  
HETATM   47  N9  UNL     1       5.673   1.100  -0.157  1.00  0.00           N  
HETATM   48  C32 UNL     1       6.683   0.395  -0.876  1.00  0.00           C  
HETATM   49  O8  UNL     1       6.427  -0.865  -1.046  1.00  0.00           O  
HETATM   50  C33 UNL     1       7.928   0.932  -1.419  1.00  0.00           C  
HETATM   51  C34 UNL     1       7.651   1.119  -2.941  1.00  0.00           C  
HETATM   52  C35 UNL     1       6.514   2.060  -3.181  1.00  0.00           C  
HETATM   53  C36 UNL     1       6.765   3.417  -2.676  1.00  0.00           C  
HETATM   54  N10 UNL     1       5.663   4.333  -2.594  1.00  0.00           N  
HETATM   55  O9  UNL     1       7.864   3.825  -2.319  1.00  0.00           O  
HETATM   56  N11 UNL     1       9.026  -0.014  -1.253  1.00  0.00           N  
HETATM   57  C37 UNL     1      10.317   0.164  -1.729  1.00  0.00           C  
HETATM   58  O10 UNL     1      10.614   1.220  -2.390  1.00  0.00           O  
HETATM   59  C38 UNL     1      11.394  -0.801  -1.519  1.00  0.00           C  
HETATM   60  N12 UNL     1      12.472  -0.562  -2.486  1.00  0.00           N  
HETATM   61  C39 UNL     1      10.961  -2.209  -1.439  1.00  0.00           C  
HETATM   62  C40 UNL     1      10.279  -2.786  -2.593  1.00  0.00           C  
HETATM   63  C41 UNL     1       8.917  -2.932  -2.730  1.00  0.00           C  
HETATM   64  C42 UNL     1       8.347  -3.497  -3.863  1.00  0.00           C  
HETATM   65  C43 UNL     1       9.174  -3.915  -4.862  1.00  0.00           C  
HETATM   66  C44 UNL     1      10.542  -3.773  -4.742  1.00  0.00           C  
HETATM   67  C45 UNL     1      11.104  -3.224  -3.640  1.00  0.00           C  
HETATM   68  C46 UNL     1      -3.326  -0.710  -2.166  1.00  0.00           C  
HETATM   69  C47 UNL     1      -4.151  -1.873  -2.621  1.00  0.00           C  
HETATM   70  C48 UNL     1      -4.224   0.511  -1.953  1.00  0.00           C  
HETATM   71  H1  UNL     1      -7.765   5.706   1.192  1.00  0.00           H  
HETATM   72  H2  UNL     1      -6.449   4.520   0.744  1.00  0.00           H  
HETATM   73  H3  UNL     1      -7.219   5.547  -0.497  1.00  0.00           H  
HETATM   74  H4  UNL     1      -9.096   1.442  -0.543  1.00  0.00           H  
HETATM   75  H5  UNL     1     -10.725   3.097   0.149  1.00  0.00           H  
HETATM   76  H6  UNL     1     -10.580   2.588   1.897  1.00  0.00           H  
HETATM   77  H7  UNL     1     -12.692   2.002   0.990  1.00  0.00           H  
HETATM   78  H8  UNL     1     -12.956  -0.257   1.515  1.00  0.00           H  
HETATM   79  H9  UNL     1     -11.698   0.369   2.588  1.00  0.00           H  
HETATM   80  H10 UNL     1     -11.237  -0.697   1.140  1.00  0.00           H  
HETATM   81  H11 UNL     1     -11.290   0.477  -1.266  1.00  0.00           H  
HETATM   82  H12 UNL     1     -12.229   2.043  -1.348  1.00  0.00           H  
HETATM   83  H13 UNL     1     -13.058   0.513  -0.936  1.00  0.00           H  
HETATM   84  H14 UNL     1      -9.381   0.307   2.246  1.00  0.00           H  
HETATM   85  H15 UNL     1      -7.710  -1.658   2.710  1.00  0.00           H  
HETATM   86  H16 UNL     1      -8.327  -3.101   0.074  1.00  0.00           H  
HETATM   87  H17 UNL     1      -9.598  -2.642   1.234  1.00  0.00           H  
HETATM   88  H18 UNL     1      -7.236  -4.540   1.755  1.00  0.00           H  
HETATM   89  H19 UNL     1      -8.291  -3.495   4.071  1.00  0.00           H  
HETATM   90  H20 UNL     1     -10.468  -6.616   2.108  1.00  0.00           H  
HETATM   91  H21 UNL     1      -5.966  -1.880   0.257  1.00  0.00           H  
HETATM   92  H22 UNL     1      -3.401  -2.420   2.749  1.00  0.00           H  
HETATM   93  H23 UNL     1      -3.847  -4.116   2.211  1.00  0.00           H  
HETATM   94  H24 UNL     1      -3.074  -3.520   0.113  1.00  0.00           H  
HETATM   95  H25 UNL     1      -1.732  -1.783  -1.216  1.00  0.00           H  
HETATM   96  H26 UNL     1      -2.095   1.127  -0.637  1.00  0.00           H  
HETATM   97  H27 UNL     1       0.856   1.910  -0.711  1.00  0.00           H  
HETATM   98  H28 UNL     1       0.714   2.854   1.383  1.00  0.00           H  
HETATM   99  H29 UNL     1      -0.896   2.131   1.146  1.00  0.00           H  
HETATM  100  H30 UNL     1       0.394   1.307   2.195  1.00  0.00           H  
HETATM  101  H31 UNL     1       2.027  -0.356   0.909  1.00  0.00           H  
HETATM  102  H32 UNL     1       4.468  -0.554  -0.314  1.00  0.00           H  
HETATM  103  H33 UNL     1       5.576  -0.578   1.875  1.00  0.00           H  
HETATM  104  H34 UNL     1       3.793  -0.904   1.841  1.00  0.00           H  
HETATM  105  H35 UNL     1       2.348   0.572   3.343  1.00  0.00           H  
HETATM  106  H36 UNL     1       2.795   2.574   5.035  1.00  0.00           H  
HETATM  107  H37 UNL     1       4.919   4.217   5.621  1.00  0.00           H  
HETATM  108  H38 UNL     1       7.279   4.697   5.007  1.00  0.00           H  
HETATM  109  H39 UNL     1       8.341   3.366   3.303  1.00  0.00           H  
HETATM  110  H40 UNL     1       7.132   1.530   2.131  1.00  0.00           H  
HETATM  111  H41 UNL     1       5.820   2.112   0.024  1.00  0.00           H  
HETATM  112  H42 UNL     1       8.266   1.917  -1.097  1.00  0.00           H  
HETATM  113  H43 UNL     1       8.603   1.486  -3.393  1.00  0.00           H  
HETATM  114  H44 UNL     1       7.425   0.149  -3.419  1.00  0.00           H  
HETATM  115  H45 UNL     1       6.369   2.101  -4.288  1.00  0.00           H  
HETATM  116  H46 UNL     1       5.577   1.640  -2.738  1.00  0.00           H  
HETATM  117  H47 UNL     1       5.563   4.836  -1.683  1.00  0.00           H  
HETATM  118  H48 UNL     1       5.009   4.491  -3.382  1.00  0.00           H  
HETATM  119  H49 UNL     1       8.838  -0.908  -0.693  1.00  0.00           H  
HETATM  120  H50 UNL     1      11.876  -0.591  -0.482  1.00  0.00           H  
HETATM  121  H51 UNL     1      12.117  -0.749  -3.466  1.00  0.00           H  
HETATM  122  H52 UNL     1      12.670   0.474  -2.489  1.00  0.00           H  
HETATM  123  H53 UNL     1      10.297  -2.320  -0.517  1.00  0.00           H  
HETATM  124  H54 UNL     1      11.843  -2.874  -1.177  1.00  0.00           H  
HETATM  125  H55 UNL     1       8.259  -2.628  -1.951  1.00  0.00           H  
HETATM  126  H56 UNL     1       7.264  -3.606  -3.957  1.00  0.00           H  
HETATM  127  H57 UNL     1       8.739  -4.371  -5.759  1.00  0.00           H  
HETATM  128  H58 UNL     1      11.166  -4.120  -5.557  1.00  0.00           H  
HETATM  129  H59 UNL     1      12.197  -3.130  -3.554  1.00  0.00           H  
HETATM  130  H60 UNL     1      -2.696  -0.406  -3.040  1.00  0.00           H  
HETATM  131  H61 UNL     1      -3.882  -2.787  -2.017  1.00  0.00           H  
HETATM  132  H62 UNL     1      -3.947  -2.105  -3.671  1.00  0.00           H  
HETATM  133  H63 UNL     1      -5.229  -1.741  -2.473  1.00  0.00           H  
HETATM  134  H64 UNL     1      -3.736   1.456  -2.213  1.00  0.00           H  
HETATM  135  H65 UNL     1      -4.469   0.522  -0.881  1.00  0.00           H  
HETATM  136  H66 UNL     1      -5.162   0.453  -2.514  1.00  0.00           H  
CONECT    1    2   71   72   73
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   10   74
CONECT    6    7   75   76
CONECT    7    8    9   77
CONECT    8   78   79   80
CONECT    9   81   82   83
CONECT   10   11   84
CONECT   11   12   12   13
CONECT   13   14   20   85
CONECT   14   15   86   87
CONECT   15   16   19   88
CONECT   16   17   17   89
CONECT   17   18
CONECT   18   19   19   90
CONECT   20   21   91
CONECT   21   22   22   23
CONECT   23   24   92   93
CONECT   24   25   94
CONECT   25   26   26   27
CONECT   27   28   68   95
CONECT   28   29   96
CONECT   29   30   30   31
CONECT   31   32   33   97
CONECT   32   98   99  100
CONECT   33   34  101
CONECT   34   35   35   36
CONECT   36   37   47  102
CONECT   37   38  103  104
CONECT   38   39   39   46
CONECT   39   40  105
CONECT   40   41  106
CONECT   41   42   42   46
CONECT   42   43  107
CONECT   43   44   44  108
CONECT   44   45  109
CONECT   45   46   46  110
CONECT   47   48  111
CONECT   48   49   49   50
CONECT   50   51   56  112
CONECT   51   52  113  114
CONECT   52   53  115  116
CONECT   53   54   55   55
CONECT   54  117  118
CONECT   56   57  119
CONECT   57   58   58   59
CONECT   59   60   61  120
CONECT   60  121  122
CONECT   61   62  123  124
CONECT   62   63   63   67
CONECT   63   64  125
CONECT   64   65   65  126
CONECT   65   66  127
CONECT   66   67   67  128
CONECT   67  129
CONECT   68   69   70  130
CONECT   69  131  132  133
CONECT   70  134  135  136
END

HMDB0243626
     RDKit          3D
(6-Phe)BN (6-13) methyl ester
136139  0  0  0  0  0  0  0  0999 V2000
   -7.4038    4.9711    0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3665    3.9577    0.1707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2865    2.7500    0.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4044    2.5278    1.6777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2753    1.6184    0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6015    2.1916    0.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8112    1.3606    0.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8867    0.1214    1.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1110    1.0637   -0.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9563    0.4688    1.3289 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9949   -0.5035    0.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4524   -0.2645   -0.2427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6736   -1.7164    1.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5080   -2.8918    1.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2999   -4.1673    1.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6536   -4.1434    3.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5166   -5.0881    3.4980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8008   -5.7782    2.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1065   -5.2548    1.3633 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2738   -2.0689    1.2498 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3557   -2.6261    2.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7824   -2.8628    3.3398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9692   -3.0307    1.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3637   -2.6880    0.7222 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1276   -1.3866    0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5261   -0.4429    1.0357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4634   -0.9793   -1.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6322    0.2010   -0.6494 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2799    0.0776   -0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2030   -1.1224   -0.4136 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6826    1.1214    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1670    1.9015    1.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9846    0.5427    0.3511 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2252    1.0963   -0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2126    2.1581   -0.6871 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4800    0.4361    0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5678   -0.0923    1.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4140    0.9265    2.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2532    1.1684    3.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4787    2.1682    4.3434 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7638    2.6292    4.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4218    3.6412    4.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7243    3.9079    4.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3056    3.1388    3.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6555    2.1229    2.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3282    1.8441    3.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6729    1.0997   -0.1569 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6826    0.3951   -0.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4270   -0.8647   -1.0456 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9277    0.9316   -1.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6505    1.1193   -2.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5138    2.0601   -3.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7648    3.4172   -2.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6626    4.3330   -2.5940 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8641    3.8254   -2.3186 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0257   -0.0140   -1.2527 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3172    0.1645   -1.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6144    1.2198   -2.3905 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3943   -0.8009   -1.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4723   -0.5615   -2.4865 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9613   -2.2095   -1.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2788   -2.7863   -2.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9169   -2.9324   -2.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3471   -3.4966   -3.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1737   -3.9148   -4.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5416   -3.7732   -4.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1038   -3.2236   -3.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3256   -0.7097   -2.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1505   -1.8734   -2.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2243    0.5111   -1.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7654    5.7063    1.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4486    4.5202    0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2194    5.5468   -0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0960    1.4415   -0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7250    3.0968    0.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5798    2.5877    1.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6922    2.0020    0.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9559   -0.2575    1.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6979    0.3694    2.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2366   -0.6971    1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2902    0.4772   -1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2292    2.0428   -1.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0585    0.5132   -0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3807    0.3072    2.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7099   -1.6578    2.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3267   -3.1012    0.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5981   -2.6421    1.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2355   -4.5400    1.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2913   -3.4953    4.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4682   -6.6162    2.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9664   -1.8804    0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4009   -2.4200    2.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8472   -4.1163    2.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0741   -3.5200    0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7319   -1.7829   -1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0947    1.1271   -0.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8557    1.9099   -0.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139    2.8538    1.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8956    2.1308    1.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3938    1.3070    2.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0268   -0.3562    0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4680   -0.5542   -0.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5764   -0.5780    1.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929   -0.9044    1.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3480    0.5718    3.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7947    2.5738    5.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9191    4.2171    5.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2789    4.6971    5.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3407    3.3661    3.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1320    1.5302    2.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8197    2.1116    0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2663    1.9170   -1.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6028    1.4862   -3.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4254    0.1493   -3.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3691    2.1013   -4.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5771    1.6401   -2.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5629    4.8363   -1.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0088    4.4914   -3.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8380   -0.9083   -0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8762   -0.5906   -0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1175   -0.7490   -3.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6700    0.4744   -2.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2974   -2.3196   -0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8431   -2.8744   -1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2594   -2.6284   -1.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2644   -3.6059   -3.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7386   -4.3709   -5.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1661   -4.1203   -5.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1965   -3.1300   -3.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8816   -2.7869   -2.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9472   -2.1050   -3.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2289   -1.7409   -2.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7360    1.4555   -2.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4690    0.5220   -0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1624    0.4531   -2.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
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 51113  1  0
 51114  1  0
 52115  1  0
 52116  1  0
 54117  1  0
 54118  1  0
 56119  1  0
 59120  1  0
 60121  1  0
 60122  1  0
 61123  1  0
 61124  1  0
 63125  1  0
 64126  1  0
 65127  1  0
 66128  1  0
 67129  1  0
 68130  1  0
 69131  1  0
 69132  1  0
 69133  1  0
 70134  1  0
 70135  1  0
 70136  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₈H₆₆N₁₂O₁₀

Average Molecular Weight

971.13

Monoisotopic Molecular Weight

970.502486373

IUPAC Name

methyl 2-(2-{2-[2-(2-{2-[2-(2-amino-3-phenylpropanamido)-4-carbamoylbutanamido]-3-(1H-indol-3-yl)propanamido}propanamido)-3-methylbutanamido]acetamido}-3-(4H-imidazol-4-yl)propanamido)-4-methylpentanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)C(CC(C)C)NC(=O)C(CC1C=NC=N1)NC(=O)CNC(=O)C(NC(=O)C(C)NC(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)C(CCC(N)=O)NC(=O)C(N)CC1=CC=CC=C1)C(C)C

InChI Identifier

InChI=1S/C48H66N12O10/c1-26(2)18-38(48(69)70-6)59-46(67)37(21-31-23-51-25-54-31)56-40(62)24-53-47(68)41(27(3)4)60-42(63)28(5)55-45(66)36(20-30-22-52-34-15-11-10-14-32(30)34)58-44(65)35(16-17-39(50)61)57-43(64)33(49)19-29-12-8-7-9-13-29/h7-15,22-23,25-28,31,33,35-38,41,52H,16-21,24,49H2,1-6H3,(H2,50,61)(H,53,68)(H,55,66)(H,56,62)(H,57,64)(H,58,65)(H,59,67)(H,60,63)

InChI Key

ORCBJPDHGBTVHS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
Leucine or derivatives
Alpha-amino acid ester
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Amphetamine or derivatives
3-alkylindole
Indole or derivatives
Indole
Aralkylamine
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Substituted pyrrole
Benzenoid
Pyrrole
Methyl ester
Heteroaromatic compound
Imidazole
Amino acid or derivatives
Carboxylic acid ester
Azacycle
Carboximidic acid
Carboximidic acid derivative
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Organic oxide
Amine
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Primary amine
Organooxygen compound
Primary aliphatic amine
Organic nitrogen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.54	ALOGPS
logP	-1.5	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	11.53	ChemAxon
pKa (Strongest Basic)	7.71	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	339.62 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	254.6 m³·mol⁻¹	ChemAxon
Polarizability	101.16 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	331.017	30932474
DeepCCS	[M+Na]+	305.037	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6-Phe)BN (6-13) methyl ester 10V, Positive-QTOF	splash10-00e9-0400101139-3d226187ea650f3f1028	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6-Phe)BN (6-13) methyl ester 20V, Positive-QTOF	splash10-0229-3453133294-8569b1fc93825387f8f2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6-Phe)BN (6-13) methyl ester 40V, Positive-QTOF	splash10-00dl-7900012010-bb53d869f195c695701a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6-Phe)BN (6-13) methyl ester 10V, Negative-QTOF	splash10-014i-0000001019-5eb2545b3a567252b5b0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6-Phe)BN (6-13) methyl ester 20V, Negative-QTOF	splash10-0564-3002112592-a36041592ffebf8edc4d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6-Phe)BN (6-13) methyl ester 40V, Negative-QTOF	splash10-002f-9731500022-11c15cc701c15d60ee82	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

74786417

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

78401020

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (6-Phe)BN (6-13) methyl ester (HMDB0243626)

MOL for HMDB0243626 ((6-Phe)BN (6-13) methyl ester)

3D MOL for HMDB0243626 ((6-Phe)BN (6-13) methyl ester)

3D SDF for HMDB0243626 ((6-Phe)BN (6-13) methyl ester)

3D-SDF for HMDB0243626 ((6-Phe)BN (6-13) methyl ester)

PDB for HMDB0243626 ((6-Phe)BN (6-13) methyl ester)

3D PDB for HMDB0243626 ((6-Phe)BN (6-13) methyl ester)

SMILES for HMDB0243626 ((6-Phe)BN (6-13) methyl ester)

INCHI for HMDB0243626 ((6-Phe)BN (6-13) methyl ester)

Structure for HMDB0243626 ((6-Phe)BN (6-13) methyl ester)

3D Structure for HMDB0243626 ((6-Phe)BN (6-13) methyl ester)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra