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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:02:53 UTC

Update Date

2021-09-26 23:17:01 UTC

HMDB ID

HMDB0259463

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-(4-Biphenylyl)-4(S)-hydroxy-5(S)-2,5-bis((N-(methoxycarbonyl-)-L-tert-leucinyl)amino)-6-phenyl-2-azahexane

Description

1-(4-Biphenylyl)-4(S)-hydroxy-5(S)-2,5-bis((N-(methoxycarbonyl-)-L-tert-leucinyl)amino)-6-phenyl-2-azahexane belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. Based on a literature review very few articles have been published on 1-(4-Biphenylyl)-4(S)-hydroxy-5(S)-2,5-bis((N-(methoxycarbonyl-)-L-tert-leucinyl)amino)-6-phenyl-2-azahexane. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-(4-biphenylyl)-4(s)-hydroxy-5(s)-2,5-bis((n-(methoxycarbonyl-)-l-tert-leucinyl)amino)-6-phenyl-2-azahexane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-(4-Biphenylyl)-4(S)-hydroxy-5(S)-2,5-bis((N-(methoxycarbonyl-)-L-tert-leucinyl)amino)-6-phenyl-2-azahexane 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


  Mrv1652309122100032D          

 51 53  0  0  0  0            999 V2000
    4.6525   -9.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -8.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7361   -7.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888   -9.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424   -7.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3023   -6.4343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6525   -6.9020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226   -6.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825   -5.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6525   -4.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -4.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825   -3.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1926   -3.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327   -3.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4627   -4.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327   -5.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0028   -5.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129   -5.0311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0829   -4.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8931   -4.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1631   -3.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9732   -3.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5133   -3.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2433   -4.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4332   -4.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3235   -3.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5935   -2.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4036   -2.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9437   -3.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6737   -4.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8636   -4.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3530   -5.6548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0829   -6.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2728   -6.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6230   -7.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3530   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5734   -7.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1325   -8.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0829   -8.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4332   -6.9020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9732   -7.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7032   -8.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7834   -7.3698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3235   -7.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8031   -6.7886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622   -7.9934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2221   -7.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4120   -7.5257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4922   -6.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521   -5.9666    0.0000 C   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
  2  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
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 19 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 17 46  1  0  0  0  0
  5 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END

HMDB0259463
     RDKit          3D
1-(4-Biphenylyl)-4(S)-hydroxy-5(S)-2,5-bis((N-(methoxycarbonyl-)-L-tert-leuci...
104106  0  0  0  0  0  0  0  0999 V2000
    7.1001    2.2475    5.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0660    1.9845    4.4309 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1234    0.8388    3.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1308    0.1428    3.7987 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1230    0.6201    2.6883 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7532   -0.3326    1.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8711    0.2107    0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0609    1.4638    0.4427 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8906   -0.4169   -0.0896 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1802    0.3785   -1.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1149    0.2268   -2.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8635    0.8641   -3.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3398    2.1485   -3.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1643    2.7591   -5.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5109    2.1201   -6.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0375    0.8597   -5.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2093    0.2481   -4.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8038   -0.0325   -1.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8223   -1.3507   -1.8846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1503    0.0462   -0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5044   -0.1949   -0.4277 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4236    0.6310   -1.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9375    1.8628   -0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1032    2.0132    0.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7822    3.1506    1.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2780    4.1082    0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0424    5.2760    0.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9799    6.4581    0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7097    7.5985    0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5568    7.5759    1.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6486    6.4156    2.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9051    5.2865    2.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1021    3.9564   -0.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4416    2.8432   -1.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9507   -1.4623   -0.1578 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0953   -2.1049   -0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8861   -1.5333   -1.5353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5273   -3.4795   -0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1271   -3.5202    0.9417 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3417   -4.1066    1.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0923   -4.6833    0.4712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7924   -4.0751    2.6386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9957   -4.6516    3.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5453   -4.5371   -0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2907   -4.4507    0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1695   -5.9201   -0.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0998   -4.3592   -2.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0045   -0.9241    1.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5607   -1.8548   -0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6219   -1.8966    2.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9768    0.0386    0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9444    2.7985    4.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7368    2.8438    6.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5495    1.3019    5.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3314    1.4584    2.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3265   -1.2194    2.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6253   -1.3987    0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2879    1.4508   -0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1546    0.5408   -1.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2489   -0.9017   -2.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8480    2.6320   -2.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5452    3.7695   -5.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    2.6012   -7.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5271    0.3869   -6.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8299   -0.7587   -4.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3768    0.6255   -2.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2304   -1.4045   -2.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2207   -0.7544    0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0722    0.9946    0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4329    0.0299   -1.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3115    0.8144   -2.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7450    1.2947    1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9375    3.2727    2.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2939    6.4764   -0.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6156    8.4828   -0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1471    8.4639    1.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3126    6.4261    3.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9884    4.3666    2.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4853    4.7058   -1.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3214    2.7822   -2.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3422   -1.9585    0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4414   -3.6752   -1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5673   -3.0460    1.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0155   -5.7646    2.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0816   -4.5096    4.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8776   -4.2395    2.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4755   -3.8270   -0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8598   -5.5195    0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604   -4.1688    1.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1483   -5.8926   -1.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5724   -6.6786   -1.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4071   -6.2425    0.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082   -3.6124   -2.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6395   -5.3235   -2.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9570   -4.1845   -2.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4233   -1.2749   -1.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6865   -2.4170    0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3705   -2.5857   -0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1507   -1.9124    3.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7466   -1.8006    2.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4760   -2.9463    1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8898    0.1711   -0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0625   -0.2419    0.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8691    1.0817    0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
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M  END


  Mrv1652309122100032D          

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M  END
> <DATABASE_ID>
HMDB0259463

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)NC(C(=O)NC(CC1=CC=CC=C1)C(O)CN(CC1=CC=C(C=C1)C1=CC=CC=C1)NC(=O)C(NC(=O)OC)C(C)(C)C)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C39H53N5O7/c1-38(2,3)32(41-36(48)50-7)34(46)40-30(23-26-15-11-9-12-16-26)31(45)25-44(43-35(47)33(39(4,5)6)42-37(49)51-8)24-27-19-21-29(22-20-27)28-17-13-10-14-18-28/h9-22,30-33,45H,23-25H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)

> <INCHI_KEY>
UZZKRELETVORAI-UHFFFAOYSA-N

> <FORMULA>
C39H53N5O7

> <MOLECULAR_WEIGHT>
703.881

> <EXACT_MASS>
703.394499067

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
76.65361231285205

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl N-{1-[N'-({[1,1'-biphenyl]-4-yl}methyl)-N'-(2-hydroxy-3-{2-[(methoxycarbonyl)amino]-3,3-dimethylbutanamido}-4-phenylbutyl)hydrazinecarbonyl]-2,2-dimethylpropyl}carbamate

> <ALOGPS_LOGP>
5.23

> <JCHEM_LOGP>
5.371670272999999

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.09918657284857

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.039877119213015

> <JCHEM_PKA_STRONGEST_BASIC>
1.383367542892941

> <JCHEM_POLAR_SURFACE_AREA>
158.32999999999998

> <JCHEM_REFRACTIVITY>
194.33140000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl N-[1-(N'-{[1,1'-biphenyl]-4-ylmethyl}-N'-(2-hydroxy-3-{2-[(methoxycarbonyl)amino]-3,3-dimethylbutanamido}-4-phenylbutyl)hydrazinecarbonyl)-2,2-dimethylpropyl]carbamate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259463
     RDKit          3D
1-(4-Biphenylyl)-4(S)-hydroxy-5(S)-2,5-bis((N-(methoxycarbonyl-)-L-tert-leuci...
104106  0  0  0  0  0  0  0  0999 V2000
    7.1001    2.2475    5.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9884    4.3666    2.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4853    4.7058   -1.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3214    2.7822   -2.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3422   -1.9585    0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4414   -3.6752   -1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5673   -3.0460    1.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0155   -5.7646    2.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0816   -4.5096    4.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8776   -4.2395    2.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4755   -3.8270   -0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8598   -5.5195    0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604   -4.1688    1.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1483   -5.8926   -1.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5724   -6.6786   -1.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4071   -6.2425    0.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082   -3.6124   -2.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6395   -5.3235   -2.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9570   -4.1845   -2.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4233   -1.2749   -1.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6865   -2.4170    0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3705   -2.5857   -0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1507   -1.9124    3.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7466   -1.8006    2.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4760   -2.9463    1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8898    0.1711   -0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0625   -0.2419    0.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8691    1.0817    0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 10 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
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 27 28  2  0
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 29 30  2  0
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 26 33  1  0
 33 34  2  0
 21 35  1  0
 35 36  1  0
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 36 38  1  0
 38 39  1  0
 39 40  1  0
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 38 44  1  0
 44 45  1  0
 44 46  1  0
 44 47  1  0
  6 48  1  0
 48 49  1  0
 48 50  1  0
 48 51  1  0
 17 12  1  0
 34 23  1  0
 32 27  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  5 55  1  0
  6 56  1  0
  9 57  1  0
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 47 95  1  0
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 50100  1  0
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 51102  1  0
 51103  1  0
 51104  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0       8.685 -16.958   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.677 -15.794   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.841 -14.786   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.512 -16.802   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.172 -13.175   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.164 -12.011   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       8.685 -12.884   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       9.189 -11.429   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.181 -10.265   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.685  -8.809   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.677  -7.645   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.181  -6.190   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.693  -5.899   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.701  -7.063   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.197  -8.518   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.701 -11.138   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.205  -9.682   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      12.717  -9.391   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      13.221  -7.936   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.734  -7.645   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.238  -6.190   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.750  -5.899   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.758  -7.063   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.254  -8.518   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.742  -8.809   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      19.270  -6.772   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      19.775  -5.317   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      21.287  -5.026   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      22.295  -6.190   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      21.791  -7.645   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      20.279  -7.936   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      13.726 -10.556   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      13.221 -12.011   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      11.709 -12.302   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      14.230 -13.175   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.726 -14.630   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.270 -14.126   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      15.181 -15.134   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.221 -16.085   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      15.742 -12.884   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      16.750 -14.048   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      16.246 -15.503   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      18.262 -13.757   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      19.270 -14.921   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      10.832 -12.672   0.000  0.00  0.00           O+0
HETATM   47  N   UNK     0       5.156 -14.921   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0       4.148 -13.757   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       2.636 -14.048   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       4.652 -12.302   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       3.644 -11.138   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6   47                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17    9   18   46                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   33                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   24   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   27                                                       
CONECT   33   19   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   41                                                  
CONECT   37   36   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37                                                            
CONECT   41   36   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44                                                            
CONECT   46   17                                                            
CONECT   47    5   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  106    0
END

COMPND    HMDB0259463
HETATM    1  C1  UNL     1       7.100   2.247   5.376  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.066   1.984   4.431  1.00  0.00           O  
HETATM    3  C2  UNL     1       6.123   0.839   3.594  1.00  0.00           C  
HETATM    4  O2  UNL     1       7.131   0.143   3.799  1.00  0.00           O  
HETATM    5  N1  UNL     1       5.123   0.620   2.688  1.00  0.00           N  
HETATM    6  C3  UNL     1       4.753  -0.333   1.698  1.00  0.00           C  
HETATM    7  C4  UNL     1       3.871   0.211   0.664  1.00  0.00           C  
HETATM    8  O3  UNL     1       4.061   1.464   0.443  1.00  0.00           O  
HETATM    9  N2  UNL     1       2.891  -0.417  -0.090  1.00  0.00           N  
HETATM   10  C5  UNL     1       2.180   0.379  -1.120  1.00  0.00           C  
HETATM   11  C6  UNL     1       3.115   0.227  -2.286  1.00  0.00           C  
HETATM   12  C7  UNL     1       2.863   0.864  -3.532  1.00  0.00           C  
HETATM   13  C8  UNL     1       3.340   2.148  -3.770  1.00  0.00           C  
HETATM   14  C9  UNL     1       3.164   2.759  -5.006  1.00  0.00           C  
HETATM   15  C10 UNL     1       2.511   2.120  -6.040  1.00  0.00           C  
HETATM   16  C11 UNL     1       2.038   0.860  -5.812  1.00  0.00           C  
HETATM   17  C12 UNL     1       2.209   0.248  -4.590  1.00  0.00           C  
HETATM   18  C13 UNL     1       0.804  -0.033  -1.394  1.00  0.00           C  
HETATM   19  O4  UNL     1       0.822  -1.351  -1.885  1.00  0.00           O  
HETATM   20  C14 UNL     1      -0.150   0.046  -0.227  1.00  0.00           C  
HETATM   21  N3  UNL     1      -1.504  -0.195  -0.428  1.00  0.00           N  
HETATM   22  C15 UNL     1      -2.424   0.631  -1.008  1.00  0.00           C  
HETATM   23  C16 UNL     1      -2.937   1.863  -0.402  1.00  0.00           C  
HETATM   24  C17 UNL     1      -3.103   2.013   0.940  1.00  0.00           C  
HETATM   25  C18 UNL     1      -3.782   3.151   1.417  1.00  0.00           C  
HETATM   26  C19 UNL     1      -4.278   4.108   0.579  1.00  0.00           C  
HETATM   27  C20 UNL     1      -5.042   5.276   0.990  1.00  0.00           C  
HETATM   28  C21 UNL     1      -4.980   6.458   0.280  1.00  0.00           C  
HETATM   29  C22 UNL     1      -5.710   7.598   0.594  1.00  0.00           C  
HETATM   30  C23 UNL     1      -6.557   7.576   1.675  1.00  0.00           C  
HETATM   31  C24 UNL     1      -6.649   6.416   2.409  1.00  0.00           C  
HETATM   32  C25 UNL     1      -5.905   5.286   2.073  1.00  0.00           C  
HETATM   33  C26 UNL     1      -4.102   3.956  -0.803  1.00  0.00           C  
HETATM   34  C27 UNL     1      -3.442   2.843  -1.228  1.00  0.00           C  
HETATM   35  N4  UNL     1      -1.951  -1.462  -0.158  1.00  0.00           N  
HETATM   36  C28 UNL     1      -3.095  -2.105  -0.691  1.00  0.00           C  
HETATM   37  O5  UNL     1      -3.886  -1.533  -1.535  1.00  0.00           O  
HETATM   38  C29 UNL     1      -3.527  -3.479  -0.351  1.00  0.00           C  
HETATM   39  N5  UNL     1      -4.127  -3.520   0.942  1.00  0.00           N  
HETATM   40  C30 UNL     1      -5.342  -4.107   1.291  1.00  0.00           C  
HETATM   41  O6  UNL     1      -6.092  -4.683   0.471  1.00  0.00           O  
HETATM   42  O7  UNL     1      -5.792  -4.075   2.639  1.00  0.00           O  
HETATM   43  C31 UNL     1      -6.996  -4.652   3.055  1.00  0.00           C  
HETATM   44  C32 UNL     1      -2.545  -4.537  -0.658  1.00  0.00           C  
HETATM   45  C33 UNL     1      -1.291  -4.451   0.118  1.00  0.00           C  
HETATM   46  C34 UNL     1      -3.170  -5.920  -0.659  1.00  0.00           C  
HETATM   47  C35 UNL     1      -2.100  -4.359  -2.154  1.00  0.00           C  
HETATM   48  C36 UNL     1       6.004  -0.924   1.041  1.00  0.00           C  
HETATM   49  C37 UNL     1       5.561  -1.855  -0.108  1.00  0.00           C  
HETATM   50  C38 UNL     1       6.622  -1.897   2.028  1.00  0.00           C  
HETATM   51  C39 UNL     1       6.977   0.039   0.561  1.00  0.00           C  
HETATM   52  H1  UNL     1       7.944   2.799   4.868  1.00  0.00           H  
HETATM   53  H2  UNL     1       6.737   2.844   6.242  1.00  0.00           H  
HETATM   54  H3  UNL     1       7.549   1.302   5.728  1.00  0.00           H  
HETATM   55  H4  UNL     1       4.331   1.458   2.775  1.00  0.00           H  
HETATM   56  H5  UNL     1       4.327  -1.219   2.200  1.00  0.00           H  
HETATM   57  H6  UNL     1       2.625  -1.399   0.027  1.00  0.00           H  
HETATM   58  H7  UNL     1       2.288   1.451  -0.771  1.00  0.00           H  
HETATM   59  H8  UNL     1       4.155   0.541  -1.889  1.00  0.00           H  
HETATM   60  H9  UNL     1       3.249  -0.902  -2.399  1.00  0.00           H  
HETATM   61  H10 UNL     1       3.848   2.632  -2.954  1.00  0.00           H  
HETATM   62  H11 UNL     1       3.545   3.769  -5.198  1.00  0.00           H  
HETATM   63  H12 UNL     1       2.364   2.601  -7.026  1.00  0.00           H  
HETATM   64  H13 UNL     1       1.527   0.387  -6.649  1.00  0.00           H  
HETATM   65  H14 UNL     1       1.830  -0.759  -4.412  1.00  0.00           H  
HETATM   66  H15 UNL     1       0.377   0.626  -2.191  1.00  0.00           H  
HETATM   67  H16 UNL     1       0.230  -1.405  -2.645  1.00  0.00           H  
HETATM   68  H17 UNL     1       0.221  -0.754   0.494  1.00  0.00           H  
HETATM   69  H18 UNL     1       0.072   0.995   0.346  1.00  0.00           H  
HETATM   70  H19 UNL     1      -3.433   0.030  -1.024  1.00  0.00           H  
HETATM   71  H20 UNL     1      -2.312   0.814  -2.115  1.00  0.00           H  
HETATM   72  H21 UNL     1      -2.745   1.295   1.671  1.00  0.00           H  
HETATM   73  H22 UNL     1      -3.938   3.273   2.475  1.00  0.00           H  
HETATM   74  H23 UNL     1      -4.294   6.476  -0.585  1.00  0.00           H  
HETATM   75  H24 UNL     1      -5.616   8.483  -0.015  1.00  0.00           H  
HETATM   76  H25 UNL     1      -7.147   8.464   1.948  1.00  0.00           H  
HETATM   77  H26 UNL     1      -7.313   6.426   3.247  1.00  0.00           H  
HETATM   78  H27 UNL     1      -5.988   4.367   2.669  1.00  0.00           H  
HETATM   79  H28 UNL     1      -4.485   4.706  -1.478  1.00  0.00           H  
HETATM   80  H29 UNL     1      -3.321   2.782  -2.327  1.00  0.00           H  
HETATM   81  H30 UNL     1      -1.342  -1.959   0.576  1.00  0.00           H  
HETATM   82  H31 UNL     1      -4.441  -3.675  -1.079  1.00  0.00           H  
HETATM   83  H32 UNL     1      -3.567  -3.046   1.717  1.00  0.00           H  
HETATM   84  H33 UNL     1      -7.016  -5.765   2.873  1.00  0.00           H  
HETATM   85  H34 UNL     1      -7.082  -4.510   4.167  1.00  0.00           H  
HETATM   86  H35 UNL     1      -7.878  -4.240   2.537  1.00  0.00           H  
HETATM   87  H36 UNL     1      -0.475  -3.827  -0.279  1.00  0.00           H  
HETATM   88  H37 UNL     1      -0.860  -5.520   0.238  1.00  0.00           H  
HETATM   89  H38 UNL     1      -1.460  -4.169   1.183  1.00  0.00           H  
HETATM   90  H39 UNL     1      -4.148  -5.893  -1.222  1.00  0.00           H  
HETATM   91  H40 UNL     1      -2.572  -6.679  -1.174  1.00  0.00           H  
HETATM   92  H41 UNL     1      -3.407  -6.242   0.368  1.00  0.00           H  
HETATM   93  H42 UNL     1      -1.308  -3.612  -2.221  1.00  0.00           H  
HETATM   94  H43 UNL     1      -1.640  -5.323  -2.430  1.00  0.00           H  
HETATM   95  H44 UNL     1      -2.957  -4.185  -2.804  1.00  0.00           H  
HETATM   96  H45 UNL     1       5.423  -1.275  -1.019  1.00  0.00           H  
HETATM   97  H46 UNL     1       4.687  -2.417   0.242  1.00  0.00           H  
HETATM   98  H47 UNL     1       6.370  -2.586  -0.250  1.00  0.00           H  
HETATM   99  H48 UNL     1       6.151  -1.912   3.012  1.00  0.00           H  
HETATM  100  H49 UNL     1       7.747  -1.801   2.015  1.00  0.00           H  
HETATM  101  H50 UNL     1       6.476  -2.946   1.568  1.00  0.00           H  
HETATM  102  H51 UNL     1       6.890   0.171  -0.559  1.00  0.00           H  
HETATM  103  H52 UNL     1       8.062  -0.242   0.719  1.00  0.00           H  
HETATM  104  H53 UNL     1       6.869   1.082   0.948  1.00  0.00           H  
CONECT    1    2   52   53   54
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   55
CONECT    6    7   48   56
CONECT    7    8    8    9
CONECT    9   10   57
CONECT   10   11   18   58
CONECT   11   12   59   60
CONECT   12   13   13   17
CONECT   13   14   61
CONECT   14   15   15   62
CONECT   15   16   63
CONECT   16   17   17   64
CONECT   17   65
CONECT   18   19   20   66
CONECT   19   67
CONECT   20   21   68   69
CONECT   21   22   35
CONECT   22   23   70   71
CONECT   23   24   24   34
CONECT   24   25   72
CONECT   25   26   26   73
CONECT   26   27   33
CONECT   27   28   28   32
CONECT   28   29   74
CONECT   29   30   30   75
CONECT   30   31   76
CONECT   31   32   32   77
CONECT   32   78
CONECT   33   34   34   79
CONECT   34   80
CONECT   35   36   81
CONECT   36   37   37   38
CONECT   38   39   44   82
CONECT   39   40   83
CONECT   40   41   41   42
CONECT   42   43
CONECT   43   84   85   86
CONECT   44   45   46   47
CONECT   45   87   88   89
CONECT   46   90   91   92
CONECT   47   93   94   95
CONECT   48   49   50   51
CONECT   49   96   97   98
CONECT   50   99  100  101
CONECT   51  102  103  104
END

HMDB0259463
     RDKit          3D
1-(4-Biphenylyl)-4(S)-hydroxy-5(S)-2,5-bis((N-(methoxycarbonyl-)-L-tert-leuci...
104106  0  0  0  0  0  0  0  0999 V2000
    7.1001    2.2475    5.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0660    1.9845    4.4309 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1234    0.8388    3.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1308    0.1428    3.7987 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1230    0.6201    2.6883 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7532   -0.3326    1.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8711    0.2107    0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0609    1.4638    0.4427 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8906   -0.4169   -0.0896 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1802    0.3785   -1.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1149    0.2268   -2.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8635    0.8641   -3.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3398    2.1485   -3.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1643    2.7591   -5.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5109    2.1201   -6.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0375    0.8597   -5.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2093    0.2481   -4.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8038   -0.0325   -1.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8223   -1.3507   -1.8846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1503    0.0462   -0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5044   -0.1949   -0.4277 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4236    0.6310   -1.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9375    1.8628   -0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1032    2.0132    0.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7822    3.1506    1.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2780    4.1082    0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0424    5.2760    0.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9799    6.4581    0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7097    7.5985    0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5568    7.5759    1.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6486    6.4156    2.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9051    5.2865    2.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1021    3.9564   -0.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4416    2.8432   -1.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9507   -1.4623   -0.1578 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0953   -2.1049   -0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8861   -1.5333   -1.5353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5273   -3.4795   -0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1271   -3.5202    0.9417 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3417   -4.1066    1.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0923   -4.6833    0.4712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7924   -4.0751    2.6386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9957   -4.6516    3.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5453   -4.5371   -0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2907   -4.4507    0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1695   -5.9201   -0.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0998   -4.3592   -2.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0045   -0.9241    1.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5607   -1.8548   -0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6219   -1.8966    2.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9768    0.0386    0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9444    2.7985    4.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7368    2.8438    6.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5495    1.3019    5.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3314    1.4584    2.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3265   -1.2194    2.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6253   -1.3987    0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2879    1.4508   -0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1546    0.5408   -1.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2489   -0.9017   -2.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8480    2.6320   -2.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5452    3.7695   -5.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    2.6012   -7.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5271    0.3869   -6.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8299   -0.7587   -4.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3768    0.6255   -2.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2304   -1.4045   -2.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2207   -0.7544    0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0722    0.9946    0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4329    0.0299   -1.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3115    0.8144   -2.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7450    1.2947    1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9375    3.2727    2.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2939    6.4764   -0.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6156    8.4828   -0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1471    8.4639    1.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3126    6.4261    3.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9884    4.3666    2.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4853    4.7058   -1.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3214    2.7822   -2.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3422   -1.9585    0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4414   -3.6752   -1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5673   -3.0460    1.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0155   -5.7646    2.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0816   -4.5096    4.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8776   -4.2395    2.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4755   -3.8270   -0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8598   -5.5195    0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604   -4.1688    1.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1483   -5.8926   -1.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5724   -6.6786   -1.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4071   -6.2425    0.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082   -3.6124   -2.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6395   -5.3235   -2.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9570   -4.1845   -2.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4233   -1.2749   -1.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6865   -2.4170    0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3705   -2.5857   -0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1507   -1.9124    3.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7466   -1.8006    2.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4760   -2.9463    1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8898    0.1711   -0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0625   -0.2419    0.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8691    1.0817    0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 10 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 26 33  1  0
 33 34  2  0
 21 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
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 38 44  1  0
 44 45  1  0
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  6 48  1  0
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 51103  1  0
 51104  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-{4-[({[1,1'-biphenyl]-4-yl}methyl)[(1-hydroxy-2-{[hydroxy(methoxy)methylidene]amino}-3,3-dimethylbutylidene)amino]amino]-3-hydroxy-1-phenylbutan-2-yl}-2-{[hydroxy(methoxy)methylidene]amino}-3,3-dimethylbutanimidate	HMDB

Chemical Formula

C₃₉H₅₃N₅O₇

Average Molecular Weight

703.881

Monoisotopic Molecular Weight

703.394499067

IUPAC Name

methyl N-{1-[N'-({[1,1'-biphenyl]-4-yl}methyl)-N'-(2-hydroxy-3-{2-[(methoxycarbonyl)amino]-3,3-dimethylbutanamido}-4-phenylbutyl)hydrazinecarbonyl]-2,2-dimethylpropyl}carbamate

Traditional Name

methyl N-[1-(N'-{[1,1'-biphenyl]-4-ylmethyl}-N'-(2-hydroxy-3-{2-[(methoxycarbonyl)amino]-3,3-dimethylbutanamido}-4-phenylbutyl)hydrazinecarbonyl)-2,2-dimethylpropyl]carbamate

CAS Registry Number

Not Available

SMILES

COC(=O)NC(C(=O)NC(CC1=CC=CC=C1)C(O)CN(CC1=CC=C(C=C1)C1=CC=CC=C1)NC(=O)C(NC(=O)OC)C(C)(C)C)C(C)(C)C

InChI Identifier

InChI=1S/C39H53N5O7/c1-38(2,3)32(41-36(48)50-7)34(46)40-30(23-26-15-11-9-12-16-26)31(45)25-44(43-35(47)33(39(4,5)6)42-37(49)51-8)24-27-19-21-29(22-20-27)28-17-13-10-14-18-28/h9-22,30-33,45H,23-25H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)

InChI Key

UZZKRELETVORAI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenyls and derivatives

Direct Parent

Biphenyls and derivatives

Alternative Parents

Substituents

Biphenyl
Phenylbutylamine
Amphetamine or derivatives
Secondary alcohol
Carboximidic acid
Carboximidic acid derivative
Hydrazone
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	5.23	ALOGPS
logP	5.37	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	12.04	ChemAxon
pKa (Strongest Basic)	1.38	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	158.33 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	194.33 m³·mol⁻¹	ChemAxon
Polarizability	76.65 Å³	ChemAxon
Number of Rings	3	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+H]+	253.439	30932474
DeepCCS	[M-H]-	251.614	30932474
DeepCCS	[M-2H]-	284.856	30932474
DeepCCS	[M+Na]+	259.123	30932474
AllCCS	[M+H]+	274.1	32859911
AllCCS	[M+H-H2O]+	273.6	32859911
AllCCS	[M+NH4]+	274.5	32859911
AllCCS	[M+Na]+	274.6	32859911
AllCCS	[M-H]-	262.7	32859911
AllCCS	[M+Na-2H]-	266.0	32859911
AllCCS	[M+HCOO]-	269.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	6.55 minutes	32390414
Predicted by Siyang on May 30, 2022	21.465 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.49 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4194.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	240.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	297.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	180.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	234.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	838.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	931.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	106.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1933.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	925.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2287.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	521.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	575.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	85.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	53.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-(4-Biphenylyl)-4(S)-hydroxy-5(S)-2,5-bis((N-(methoxycarbonyl-)-L-tert-leucinyl)amino)-6-phenyl-2-azahexane	COC(=O)NC(C(=O)NC(CC1=CC=CC=C1)C(O)CN(CC1=CC=C(C=C1)C1=CC=CC=C1)NC(=O)C(NC(=O)OC)C(C)(C)C)C(C)(C)C	5637.2	Standard polar	33892256
1-(4-Biphenylyl)-4(S)-hydroxy-5(S)-2,5-bis((N-(methoxycarbonyl-)-L-tert-leucinyl)amino)-6-phenyl-2-azahexane	COC(=O)NC(C(=O)NC(CC1=CC=CC=C1)C(O)CN(CC1=CC=C(C=C1)C1=CC=CC=C1)NC(=O)C(NC(=O)OC)C(C)(C)C)C(C)(C)C	3559.3	Standard non polar	33892256
1-(4-Biphenylyl)-4(S)-hydroxy-5(S)-2,5-bis((N-(methoxycarbonyl-)-L-tert-leucinyl)amino)-6-phenyl-2-azahexane	COC(=O)NC(C(=O)NC(CC1=CC=CC=C1)C(O)CN(CC1=CC=C(C=C1)C1=CC=CC=C1)NC(=O)C(NC(=O)OC)C(C)(C)C)C(C)(C)C	4870.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-(4-Biphenylyl)-4(S)-hydroxy-5(S)-2,5-bis((N-(methoxycarbonyl-)-L-tert-leucinyl)amino)-6-phenyl-2-azahexane,2TMS,isomer #1	COC(=O)NC(C(=O)NN(CC1=CC=C(C2=CC=CC=C2)C=C1)CC(O[Si](C)(C)C)C(CC1=CC=CC=C1)NC(=O)C(N(C(=O)OC)[Si](C)(C)C)C(C)(C)C)C(C)(C)C	4786.8	Semi standard non polar	33892256
1-(4-Biphenylyl)-4(S)-hydroxy-5(S)-2,5-bis((N-(methoxycarbonyl-)-L-tert-leucinyl)amino)-6-phenyl-2-azahexane,2TMS,isomer #1	COC(=O)NC(C(=O)NN(CC1=CC=C(C2=CC=CC=C2)C=C1)CC(O[Si](C)(C)C)C(CC1=CC=CC=C1)NC(=O)C(N(C(=O)OC)[Si](C)(C)C)C(C)(C)C)C(C)(C)C	4444.9	Standard non polar	33892256
1-(4-Biphenylyl)-4(S)-hydroxy-5(S)-2,5-bis((N-(methoxycarbonyl-)-L-tert-leucinyl)amino)-6-phenyl-2-azahexane,2TMS,isomer #1	COC(=O)NC(C(=O)NN(CC1=CC=C(C2=CC=CC=C2)C=C1)CC(O[Si](C)(C)C)C(CC1=CC=CC=C1)NC(=O)C(N(C(=O)OC)[Si](C)(C)C)C(C)(C)C)C(C)(C)C	6261.9	Standard polar	33892256
1-(4-Biphenylyl)-4(S)-hydroxy-5(S)-2,5-bis((N-(methoxycarbonyl-)-L-tert-leucinyl)amino)-6-phenyl-2-azahexane,2TMS,isomer #10	COC(=O)NC(C(=O)NC(CC1=CC=CC=C1)C(O)CN(CC1=CC=C(C2=CC=CC=C2)C=C1)N(C(=O)C(N(C(=O)OC)[Si](C)(C)C)C(C)(C)C)[Si](C)(C)C)C(C)(C)C	4758.8	Semi standard non polar	33892256
1-(4-Biphenylyl)-4(S)-hydroxy-5(S)-2,5-bis((N-(methoxycarbonyl-)-L-tert-leucinyl)amino)-6-phenyl-2-azahexane,2TMS,isomer #10	COC(=O)NC(C(=O)NC(CC1=CC=CC=C1)C(O)CN(CC1=CC=C(C2=CC=CC=C2)C=C1)N(C(=O)C(N(C(=O)OC)[Si](C)(C)C)C(C)(C)C)[Si](C)(C)C)C(C)(C)C	4596.5	Standard non polar	33892256
1-(4-Biphenylyl)-4(S)-hydroxy-5(S)-2,5-bis((N-(methoxycarbonyl-)-L-tert-leucinyl)amino)-6-phenyl-2-azahexane,2TMS,isomer #10	COC(=O)NC(C(=O)NC(CC1=CC=CC=C1)C(O)CN(CC1=CC=C(C2=CC=CC=C2)C=C1)N(C(=O)C(N(C(=O)OC)[Si](C)(C)C)C(C)(C)C)[Si](C)(C)C)C(C)(C)C	6349.0	Standard polar	33892256
1-(4-Biphenylyl)-4(S)-hydroxy-5(S)-2,5-bis((N-(methoxycarbonyl-)-L-tert-leucinyl)amino)-6-phenyl-2-azahexane,2TMS,isomer #2	COC(=O)NC(C(=O)NN(CC1=CC=C(C2=CC=CC=C2)C=C1)CC(O[Si](C)(C)C)C(CC1=CC=CC=C1)N(C(=O)C(NC(=O)OC)C(C)(C)C)[Si](C)(C)C)C(C)(C)C	4830.8	Semi standard non polar	33892256
1-(4-Biphenylyl)-4(S)-hydroxy-5(S)-2,5-bis((N-(methoxycarbonyl-)-L-tert-leucinyl)amino)-6-phenyl-2-azahexane,2TMS,isomer #2	COC(=O)NC(C(=O)NN(CC1=CC=C(C2=CC=CC=C2)C=C1)CC(O[Si](C)(C)C)C(CC1=CC=CC=C1)N(C(=O)C(NC(=O)OC)C(C)(C)C)[Si](C)(C)C)C(C)(C)C	4446.2	Standard non polar	33892256
1-(4-Biphenylyl)-4(S)-hydroxy-5(S)-2,5-bis((N-(methoxycarbonyl-)-L-tert-leucinyl)amino)-6-phenyl-2-azahexane,2TMS,isomer #2	COC(=O)NC(C(=O)NN(CC1=CC=C(C2=CC=CC=C2)C=C1)CC(O[Si](C)(C)C)C(CC1=CC=CC=C1)N(C(=O)C(NC(=O)OC)C(C)(C)C)[Si](C)(C)C)C(C)(C)C	6322.0	Standard polar	33892256
1-(4-Biphenylyl)-4(S)-hydroxy-5(S)-2,5-bis((N-(methoxycarbonyl-)-L-tert-leucinyl)amino)-6-phenyl-2-azahexane,2TMS,isomer #3	COC(=O)NC(C(=O)NC(CC1=CC=CC=C1)C(CN(CC1=CC=C(C2=CC=CC=C2)C=C1)N(C(=O)C(NC(=O)OC)C(C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(C)(C)C	4819.3	Semi standard non polar	33892256
1-(4-Biphenylyl)-4(S)-hydroxy-5(S)-2,5-bis((N-(methoxycarbonyl-)-L-tert-leucinyl)amino)-6-phenyl-2-azahexane,2TMS,isomer #3	COC(=O)NC(C(=O)NC(CC1=CC=CC=C1)C(CN(CC1=CC=C(C2=CC=CC=C2)C=C1)N(C(=O)C(NC(=O)OC)C(C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(C)(C)C	4519.6	Standard non polar	33892256
1-(4-Biphenylyl)-4(S)-hydroxy-5(S)-2,5-bis((N-(methoxycarbonyl-)-L-tert-leucinyl)amino)-6-phenyl-2-azahexane,2TMS,isomer #3	COC(=O)NC(C(=O)NC(CC1=CC=CC=C1)C(CN(CC1=CC=C(C2=CC=CC=C2)C=C1)N(C(=O)C(NC(=O)OC)C(C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(C)(C)C	6339.5	Standard polar	33892256
1-(4-Biphenylyl)-4(S)-hydroxy-5(S)-2,5-bis((N-(methoxycarbonyl-)-L-tert-leucinyl)amino)-6-phenyl-2-azahexane,2TMS,isomer #4	COC(=O)NC(C(=O)NC(CC1=CC=CC=C1)C(CN(CC1=CC=C(C2=CC=CC=C2)C=C1)NC(=O)C(N(C(=O)OC)[Si](C)(C)C)C(C)(C)C)O[Si](C)(C)C)C(C)(C)C	4783.0	Semi standard non polar	33892256
1-(4-Biphenylyl)-4(S)-hydroxy-5(S)-2,5-bis((N-(methoxycarbonyl-)-L-tert-leucinyl)amino)-6-phenyl-2-azahexane,2TMS,isomer #4	COC(=O)NC(C(=O)NC(CC1=CC=CC=C1)C(CN(CC1=CC=C(C2=CC=CC=C2)C=C1)NC(=O)C(N(C(=O)OC)[Si](C)(C)C)C(C)(C)C)O[Si](C)(C)C)C(C)(C)C	4444.8	Standard non polar	33892256
1-(4-Biphenylyl)-4(S)-hydroxy-5(S)-2,5-bis((N-(methoxycarbonyl-)-L-tert-leucinyl)amino)-6-phenyl-2-azahexane,2TMS,isomer #4	COC(=O)NC(C(=O)NC(CC1=CC=CC=C1)C(CN(CC1=CC=C(C2=CC=CC=C2)C=C1)NC(=O)C(N(C(=O)OC)[Si](C)(C)C)C(C)(C)C)O[Si](C)(C)C)C(C)(C)C	6260.8	Standard polar	33892256
1-(4-Biphenylyl)-4(S)-hydroxy-5(S)-2,5-bis((N-(methoxycarbonyl-)-L-tert-leucinyl)amino)-6-phenyl-2-azahexane,2TMS,isomer #5	COC(=O)N(C(C(=O)NC(CC1=CC=CC=C1)C(O)CN(CC1=CC=C(C2=CC=CC=C2)C=C1)NC(=O)C(N(C(=O)OC)[Si](C)(C)C)C(C)(C)C)C(C)(C)C)[Si](C)(C)C	4716.9	Semi standard non polar	33892256
1-(4-Biphenylyl)-4(S)-hydroxy-5(S)-2,5-bis((N-(methoxycarbonyl-)-L-tert-leucinyl)amino)-6-phenyl-2-azahexane,2TMS,isomer #5	COC(=O)N(C(C(=O)NC(CC1=CC=CC=C1)C(O)CN(CC1=CC=C(C2=CC=CC=C2)C=C1)NC(=O)C(N(C(=O)OC)[Si](C)(C)C)C(C)(C)C)C(C)(C)C)[Si](C)(C)C	4509.3	Standard non polar	33892256
1-(4-Biphenylyl)-4(S)-hydroxy-5(S)-2,5-bis((N-(methoxycarbonyl-)-L-tert-leucinyl)amino)-6-phenyl-2-azahexane,2TMS,isomer #5	COC(=O)N(C(C(=O)NC(CC1=CC=CC=C1)C(O)CN(CC1=CC=C(C2=CC=CC=C2)C=C1)NC(=O)C(N(C(=O)OC)[Si](C)(C)C)C(C)(C)C)C(C)(C)C)[Si](C)(C)C	6265.4	Standard polar	33892256
1-(4-Biphenylyl)-4(S)-hydroxy-5(S)-2,5-bis((N-(methoxycarbonyl-)-L-tert-leucinyl)amino)-6-phenyl-2-azahexane,2TMS,isomer #6	COC(=O)NC(C(=O)N(N(CC1=CC=C(C2=CC=CC=C2)C=C1)CC(O)C(CC1=CC=CC=C1)NC(=O)C(N(C(=O)OC)[Si](C)(C)C)C(C)(C)C)[Si](C)(C)C)C(C)(C)C	4764.5	Semi standard non polar	33892256
1-(4-Biphenylyl)-4(S)-hydroxy-5(S)-2,5-bis((N-(methoxycarbonyl-)-L-tert-leucinyl)amino)-6-phenyl-2-azahexane,2TMS,isomer #6	COC(=O)NC(C(=O)N(N(CC1=CC=C(C2=CC=CC=C2)C=C1)CC(O)C(CC1=CC=CC=C1)NC(=O)C(N(C(=O)OC)[Si](C)(C)C)C(C)(C)C)[Si](C)(C)C)C(C)(C)C	4596.0	Standard non polar	33892256
1-(4-Biphenylyl)-4(S)-hydroxy-5(S)-2,5-bis((N-(methoxycarbonyl-)-L-tert-leucinyl)amino)-6-phenyl-2-azahexane,2TMS,isomer #6	COC(=O)NC(C(=O)N(N(CC1=CC=C(C2=CC=CC=C2)C=C1)CC(O)C(CC1=CC=CC=C1)NC(=O)C(N(C(=O)OC)[Si](C)(C)C)C(C)(C)C)[Si](C)(C)C)C(C)(C)C	6343.1	Standard polar	33892256
1-(4-Biphenylyl)-4(S)-hydroxy-5(S)-2,5-bis((N-(methoxycarbonyl-)-L-tert-leucinyl)amino)-6-phenyl-2-azahexane,2TMS,isomer #7	COC(=O)NC(C(=O)NN(CC1=CC=C(C2=CC=CC=C2)C=C1)CC(O)C(CC1=CC=CC=C1)N(C(=O)C(N(C(=O)OC)[Si](C)(C)C)C(C)(C)C)[Si](C)(C)C)C(C)(C)C	4731.8	Semi standard non polar	33892256
1-(4-Biphenylyl)-4(S)-hydroxy-5(S)-2,5-bis((N-(methoxycarbonyl-)-L-tert-leucinyl)amino)-6-phenyl-2-azahexane,2TMS,isomer #7	COC(=O)NC(C(=O)NN(CC1=CC=C(C2=CC=CC=C2)C=C1)CC(O)C(CC1=CC=CC=C1)N(C(=O)C(N(C(=O)OC)[Si](C)(C)C)C(C)(C)C)[Si](C)(C)C)C(C)(C)C	4499.6	Standard non polar	33892256
1-(4-Biphenylyl)-4(S)-hydroxy-5(S)-2,5-bis((N-(methoxycarbonyl-)-L-tert-leucinyl)amino)-6-phenyl-2-azahexane,2TMS,isomer #7	COC(=O)NC(C(=O)NN(CC1=CC=C(C2=CC=CC=C2)C=C1)CC(O)C(CC1=CC=CC=C1)N(C(=O)C(N(C(=O)OC)[Si](C)(C)C)C(C)(C)C)[Si](C)(C)C)C(C)(C)C	6333.9	Standard polar	33892256
1-(4-Biphenylyl)-4(S)-hydroxy-5(S)-2,5-bis((N-(methoxycarbonyl-)-L-tert-leucinyl)amino)-6-phenyl-2-azahexane,2TMS,isomer #8	COC(=O)NC(C(=O)N(C(CC1=CC=CC=C1)C(O)CN(CC1=CC=C(C2=CC=CC=C2)C=C1)NC(=O)C(N(C(=O)OC)[Si](C)(C)C)C(C)(C)C)[Si](C)(C)C)C(C)(C)C	4732.0	Semi standard non polar	33892256
1-(4-Biphenylyl)-4(S)-hydroxy-5(S)-2,5-bis((N-(methoxycarbonyl-)-L-tert-leucinyl)amino)-6-phenyl-2-azahexane,2TMS,isomer #8	COC(=O)NC(C(=O)N(C(CC1=CC=CC=C1)C(O)CN(CC1=CC=C(C2=CC=CC=C2)C=C1)NC(=O)C(N(C(=O)OC)[Si](C)(C)C)C(C)(C)C)[Si](C)(C)C)C(C)(C)C	4501.1	Standard non polar	33892256
1-(4-Biphenylyl)-4(S)-hydroxy-5(S)-2,5-bis((N-(methoxycarbonyl-)-L-tert-leucinyl)amino)-6-phenyl-2-azahexane,2TMS,isomer #8	COC(=O)NC(C(=O)N(C(CC1=CC=CC=C1)C(O)CN(CC1=CC=C(C2=CC=CC=C2)C=C1)NC(=O)C(N(C(=O)OC)[Si](C)(C)C)C(C)(C)C)[Si](C)(C)C)C(C)(C)C	6320.0	Standard polar	33892256
1-(4-Biphenylyl)-4(S)-hydroxy-5(S)-2,5-bis((N-(methoxycarbonyl-)-L-tert-leucinyl)amino)-6-phenyl-2-azahexane,2TMS,isomer #9	COC(=O)NC(C(=O)N(C(CC1=CC=CC=C1)C(O)CN(CC1=CC=C(C2=CC=CC=C2)C=C1)N(C(=O)C(NC(=O)OC)C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)(C)C	4803.9	Semi standard non polar	33892256
1-(4-Biphenylyl)-4(S)-hydroxy-5(S)-2,5-bis((N-(methoxycarbonyl-)-L-tert-leucinyl)amino)-6-phenyl-2-azahexane,2TMS,isomer #9	COC(=O)NC(C(=O)N(C(CC1=CC=CC=C1)C(O)CN(CC1=CC=C(C2=CC=CC=C2)C=C1)N(C(=O)C(NC(=O)OC)C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)(C)C	4589.8	Standard non polar	33892256
1-(4-Biphenylyl)-4(S)-hydroxy-5(S)-2,5-bis((N-(methoxycarbonyl-)-L-tert-leucinyl)amino)-6-phenyl-2-azahexane,2TMS,isomer #9	COC(=O)NC(C(=O)N(C(CC1=CC=CC=C1)C(O)CN(CC1=CC=C(C2=CC=CC=C2)C=C1)N(C(=O)C(NC(=O)OC)C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)(C)C	6393.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(4-Biphenylyl)-4(S)-hydroxy-5(S)-2,5-bis((N-(methoxycarbonyl-)-L-tert-leucinyl)amino)-6-phenyl-2-azahexane GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(4-Biphenylyl)-4(S)-hydroxy-5(S)-2,5-bis((N-(methoxycarbonyl-)-L-tert-leucinyl)amino)-6-phenyl-2-azahexane GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(4-Biphenylyl)-4(S)-hydroxy-5(S)-2,5-bis((N-(methoxycarbonyl-)-L-tert-leucinyl)amino)-6-phenyl-2-azahexane GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(4-Biphenylyl)-4(S)-hydroxy-5(S)-2,5-bis((N-(methoxycarbonyl-)-L-tert-leucinyl)amino)-6-phenyl-2-azahexane GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(4-Biphenylyl)-4(S)-hydroxy-5(S)-2,5-bis((N-(methoxycarbonyl-)-L-tert-leucinyl)amino)-6-phenyl-2-azahexane GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(4-Biphenylyl)-4(S)-hydroxy-5(S)-2,5-bis((N-(methoxycarbonyl-)-L-tert-leucinyl)amino)-6-phenyl-2-azahexane GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(4-Biphenylyl)-4(S)-hydroxy-5(S)-2,5-bis((N-(methoxycarbonyl-)-L-tert-leucinyl)amino)-6-phenyl-2-azahexane GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(4-Biphenylyl)-4(S)-hydroxy-5(S)-2,5-bis((N-(methoxycarbonyl-)-L-tert-leucinyl)amino)-6-phenyl-2-azahexane GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(4-Biphenylyl)-4(S)-hydroxy-5(S)-2,5-bis((N-(methoxycarbonyl-)-L-tert-leucinyl)amino)-6-phenyl-2-azahexane GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(4-Biphenylyl)-4(S)-hydroxy-5(S)-2,5-bis((N-(methoxycarbonyl-)-L-tert-leucinyl)amino)-6-phenyl-2-azahexane GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-11-05	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

13609031

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22000537

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 1-(4-Biphenylyl)-4(S)-hydroxy-5(S)-2,5-bis((N-(methoxycarbonyl-)-L-tert-leucinyl)amino)-6-phenyl-2-azahexane (HMDB0259463)

MOL for HMDB0259463 (1-(4-Biphenylyl)-4(S)-hydroxy-5(S)-2,5-bis((N-(methoxycarbonyl-)-L-tert-leucinyl)amino)-6-phenyl-2-azahexane)

3D MOL for HMDB0259463 (1-(4-Biphenylyl)-4(S)-hydroxy-5(S)-2,5-bis((N-(methoxycarbonyl-)-L-tert-leucinyl)amino)-6-phenyl-2-azahexane)

3D SDF for HMDB0259463 (1-(4-Biphenylyl)-4(S)-hydroxy-5(S)-2,5-bis((N-(methoxycarbonyl-)-L-tert-leucinyl)amino)-6-phenyl-2-azahexane)

3D-SDF for HMDB0259463 (1-(4-Biphenylyl)-4(S)-hydroxy-5(S)-2,5-bis((N-(methoxycarbonyl-)-L-tert-leucinyl)amino)-6-phenyl-2-azahexane)

PDB for HMDB0259463 (1-(4-Biphenylyl)-4(S)-hydroxy-5(S)-2,5-bis((N-(methoxycarbonyl-)-L-tert-leucinyl)amino)-6-phenyl-2-azahexane)

3D PDB for HMDB0259463 (1-(4-Biphenylyl)-4(S)-hydroxy-5(S)-2,5-bis((N-(methoxycarbonyl-)-L-tert-leucinyl)amino)-6-phenyl-2-azahexane)

SMILES for HMDB0259463 (1-(4-Biphenylyl)-4(S)-hydroxy-5(S)-2,5-bis((N-(methoxycarbonyl-)-L-tert-leucinyl)amino)-6-phenyl-2-azahexane)

INCHI for HMDB0259463 (1-(4-Biphenylyl)-4(S)-hydroxy-5(S)-2,5-bis((N-(methoxycarbonyl-)-L-tert-leucinyl)amino)-6-phenyl-2-azahexane)

Structure for HMDB0259463 (1-(4-Biphenylyl)-4(S)-hydroxy-5(S)-2,5-bis((N-(methoxycarbonyl-)-L-tert-leucinyl)amino)-6-phenyl-2-azahexane)

3D Structure for HMDB0259463 (1-(4-Biphenylyl)-4(S)-hydroxy-5(S)-2,5-bis((N-(methoxycarbonyl-)-L-tert-leucinyl)amino)-6-phenyl-2-azahexane)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra