Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:55:04 UTC

Update Date

2021-09-26 22:58:50 UTC

HMDB ID

HMDB0248516

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Aplaviroc

Description

Aplaviroc belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom. Based on a literature review a significant number of articles have been published on Aplaviroc. This compound has been identified in human blood as reported by (PMID: 31557052 ). Aplaviroc is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Aplaviroc 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

  Mrv1652309112103552D          

 42 46  0  0  0  0            999 V2000
    3.6020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -6.0177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -0.3020    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  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
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
  8 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 35 42  1  0  0  0  0
M  END

HMDB0248516
     RDKit          3D
Aplaviroc
 85 89  0  0  0  0  0  0  0  0999 V2000
   -4.6139    4.4520    0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1542    3.1890   -0.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823    3.3299   -0.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1326    2.1379   -1.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2229    0.8957   -0.9554 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4311    0.1495   -1.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1294    0.3363   -2.1858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8496   -0.8318   -0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1321   -0.4964    0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3868   -1.6025    1.4025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3064   -0.2494   -0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5200    0.1011    0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0644   -1.0237    1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2767   -2.2873    0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3232   -2.5571   -0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6655   -1.3941   -1.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8619   -1.0277    0.8902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5326   -0.6162    0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6809   -1.1700    1.5437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1391    0.4429   -0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0702   -0.0786   -1.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136   -0.4420   -0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6812    0.4563    0.6011 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9001    1.1431    0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0019    0.1671    0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5634   -0.4146    1.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012   -1.3275    1.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0513   -1.6350   -0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0808   -2.5384   -0.2298 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3824   -2.0790   -0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4355   -2.9463   -0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7503   -2.5043   -0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9961   -1.1475   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3619   -0.6393   -0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2961   -1.4585   -0.4309 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6684    0.6964   -0.1457 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9640   -0.2589   -0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6700   -0.7272   -0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4932   -1.0563   -1.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4663   -0.1543   -1.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7176    1.1732    1.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5045    1.6134    0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7132    4.5061    0.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1476    5.3205   -0.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1902    4.4540    1.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7861    3.0504   -1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3320    2.3506    0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5957    4.1877   -1.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1765    3.6403   -0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6913    2.0727   -2.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0903    2.3835   -1.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9847   -1.8182   -0.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9701    0.3616    1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8958   -2.4026    1.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0874    0.6308   -0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2569    0.5776   -0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2194    0.9139    1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0909   -0.6888    1.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5108   -1.1621    2.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3451   -2.3867    0.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1780   -3.1297    1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5620   -3.3405   -0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8983   -3.0869   -1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2590   -1.0076   -2.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7193   -1.7829   -1.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1769   -1.5150    1.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1132    0.6330   -1.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4826   -0.9996   -1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1226   -1.4724    0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9741   -0.5757   -1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1383    1.7452    1.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570    1.8690   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2187   -0.1823    2.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0515   -1.7915    2.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2678   -4.0054   -0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5859   -3.1519   -0.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2028    1.3299    0.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1560    0.7899   -0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8075   -0.0629    0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8635   -1.3113   -2.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0637    0.2739   -1.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4856    0.6761    2.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314    2.1323    1.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2276    1.9807    1.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1669    2.3743   -0.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  8 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 33 37  1  0
 37 38  2  0
 28 39  1  0
 39 40  2  0
 23 41  1  0
 41 42  1  0
 20  5  1  0
 40 25  1  0
 16 11  1  0
 42 20  1  0
 38 30  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  2 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  4 51  1  0
  8 52  1  0
  9 53  1  0
 10 54  1  0
 11 55  1  0
 12 56  1  0
 12 57  1  0
 13 58  1  0
 13 59  1  0
 14 60  1  0
 14 61  1  0
 15 62  1  0
 15 63  1  0
 16 64  1  0
 16 65  1  0
 17 66  1  0
 21 67  1  0
 21 68  1  0
 22 69  1  0
 22 70  1  0
 24 71  1  0
 24 72  1  0
 26 73  1  0
 27 74  1  0
 31 75  1  0
 32 76  1  0
 36 77  1  0
 37 78  1  0
 38 79  1  0
 39 80  1  0
 40 81  1  0
 41 82  1  0
 41 83  1  0
 42 84  1  0
 42 85  1  0
M  END

  Mrv1652309112103552D          

 42 46  0  0  0  0            999 V2000
    3.6020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -6.0177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -0.3020    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  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
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
  8 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 35 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248516

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCN1C(=O)C(NC(=O)C11CCN(CC2=CC=C(OC3=CC=C(C=C3)C(O)=O)C=C2)CC1)C(O)C1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C33H43N3O6/c1-2-3-19-36-30(38)28(29(37)24-7-5-4-6-8-24)34-32(41)33(36)17-20-35(21-18-33)22-23-9-13-26(14-10-23)42-27-15-11-25(12-16-27)31(39)40/h9-16,24,28-29,37H,2-8,17-22H2,1H3,(H,34,41)(H,39,40)

> <INCHI_KEY>
GWNOTCOIYUNTQP-UHFFFAOYSA-N

> <FORMULA>
C33H43N3O6

> <MOLECULAR_WEIGHT>
577.722

> <EXACT_MASS>
577.315186117

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
64.63400125509459

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[4-({1-butyl-3-[cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl}methyl)phenoxy]benzoic acid

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
1.4777041859003768

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.067350591705276

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.298153986035102

> <JCHEM_PKA_STRONGEST_BASIC>
7.944593514814473

> <JCHEM_POLAR_SURFACE_AREA>
119.41000000000003

> <JCHEM_REFRACTIVITY>
159.43060000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[4-({1-butyl-3-[cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl}methyl)phenoxy]benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248516
     RDKit          3D
Aplaviroc
 85 89  0  0  0  0  0  0  0  0999 V2000
   -4.6139    4.4520    0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1542    3.1890   -0.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823    3.3299   -0.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1326    2.1379   -1.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2229    0.8957   -0.9554 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4311    0.1495   -1.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1294    0.3363   -2.1858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8496   -0.8318   -0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1321   -0.4964    0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3868   -1.6025    1.4025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3064   -0.2494   -0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5200    0.1011    0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0644   -1.0237    1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2767   -2.2873    0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3232   -2.5571   -0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6655   -1.3941   -1.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8619   -1.0277    0.8902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5326   -0.6162    0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6809   -1.1700    1.5437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1391    0.4429   -0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0702   -0.0786   -1.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136   -0.4420   -0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6812    0.4563    0.6011 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9001    1.1431    0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0019    0.1671    0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5634   -0.4146    1.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012   -1.3275    1.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0513   -1.6350   -0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0808   -2.5384   -0.2298 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3824   -2.0790   -0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4355   -2.9463   -0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7503   -2.5043   -0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9961   -1.1475   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3619   -0.6393   -0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2961   -1.4585   -0.4309 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6684    0.6964   -0.1457 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9640   -0.2589   -0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6700   -0.7272   -0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4932   -1.0563   -1.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4663   -0.1543   -1.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7176    1.1732    1.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5045    1.6134    0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7132    4.5061    0.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1476    5.3205   -0.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1902    4.4540    1.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7861    3.0504   -1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3320    2.3506    0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5957    4.1877   -1.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1765    3.6403   -0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6913    2.0727   -2.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0903    2.3835   -1.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9847   -1.8182   -0.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9701    0.3616    1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8958   -2.4026    1.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0874    0.6308   -0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2569    0.5776   -0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2194    0.9139    1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0909   -0.6888    1.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5108   -1.1621    2.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3451   -2.3867    0.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1780   -3.1297    1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5620   -3.3405   -0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8983   -3.0869   -1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2590   -1.0076   -2.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7193   -1.7829   -1.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1769   -1.5150    1.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1132    0.6330   -1.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4826   -0.9996   -1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1226   -1.4724    0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9741   -0.5757   -1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1383    1.7452    1.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570    1.8690   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2187   -0.1823    2.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0515   -1.7915    2.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2678   -4.0054   -0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5859   -3.1519   -0.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2028    1.3299    0.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1560    0.7899   -0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8075   -0.0629    0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8635   -1.3113   -2.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0637    0.2739   -1.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4856    0.6761    2.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314    2.1323    1.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2276    1.9807    1.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1669    2.3743   -0.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  8 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 33 37  1  0
 37 38  2  0
 28 39  1  0
 39 40  2  0
 23 41  1  0
 41 42  1  0
 20  5  1  0
 40 25  1  0
 16 11  1  0
 42 20  1  0
 38 30  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  2 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  4 51  1  0
  8 52  1  0
  9 53  1  0
 10 54  1  0
 11 55  1  0
 12 56  1  0
 12 57  1  0
 13 58  1  0
 13 59  1  0
 14 60  1  0
 14 61  1  0
 15 62  1  0
 15 63  1  0
 16 64  1  0
 16 65  1  0
 17 66  1  0
 21 67  1  0
 21 68  1  0
 22 69  1  0
 22 70  1  0
 24 71  1  0
 24 72  1  0
 26 73  1  0
 27 74  1  0
 31 75  1  0
 32 76  1  0
 36 77  1  0
 37 78  1  0
 38 79  1  0
 39 80  1  0
 40 81  1  0
 41 82  1  0
 41 83  1  0
 42 84  1  0
 42 85  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       6.724  -3.231   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.184  -3.231   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.414  -1.897   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       2.104  -0.564   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.206  -1.897   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       0.564   2.104   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.874   3.437   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       5.954   0.770   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.264  -0.564   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.574  -1.897   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.804  -3.231   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.264  -3.231   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.494  -1.897   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.574  -4.565   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       9.804  -5.898   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.574  -7.232   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.804  -8.566   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.264  -8.566   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.494  -7.232   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.264  -5.898   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.494  -9.899   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.954  -9.899   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       8.264 -11.233   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.746   0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.516   2.104   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.056   2.104   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.826   3.437   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.056   4.771   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.516   4.771   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.746   3.437   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -2.516  -0.564   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   35                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    5   13   17                                             
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   15   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   22   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
CONECT   32   29   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35    8   36   42                                                  
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   36                                                       
CONECT   42   35                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

COMPND    HMDB0248516
HETATM    1  C1  UNL     1      -4.614   4.452   0.086  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.154   3.189  -0.634  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.682   3.330  -0.964  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.133   2.138  -1.675  1.00  0.00           C  
HETATM    5  N1  UNL     1      -2.223   0.896  -0.955  1.00  0.00           N  
HETATM    6  C5  UNL     1      -3.431   0.150  -1.154  1.00  0.00           C  
HETATM    7  O1  UNL     1      -4.129   0.336  -2.186  1.00  0.00           O  
HETATM    8  C6  UNL     1      -3.850  -0.832  -0.151  1.00  0.00           C  
HETATM    9  C7  UNL     1      -5.132  -0.496   0.563  1.00  0.00           C  
HETATM   10  O2  UNL     1      -5.387  -1.602   1.402  1.00  0.00           O  
HETATM   11  C8  UNL     1      -6.306  -0.249  -0.349  1.00  0.00           C  
HETATM   12  C9  UNL     1      -7.520   0.101   0.467  1.00  0.00           C  
HETATM   13  C10 UNL     1      -8.064  -1.024   1.263  1.00  0.00           C  
HETATM   14  C11 UNL     1      -8.277  -2.287   0.513  1.00  0.00           C  
HETATM   15  C12 UNL     1      -7.323  -2.557  -0.584  1.00  0.00           C  
HETATM   16  C13 UNL     1      -6.665  -1.394  -1.227  1.00  0.00           C  
HETATM   17  N2  UNL     1      -2.862  -1.028   0.890  1.00  0.00           N  
HETATM   18  C14 UNL     1      -1.533  -0.616   0.812  1.00  0.00           C  
HETATM   19  O3  UNL     1      -0.681  -1.170   1.544  1.00  0.00           O  
HETATM   20  C15 UNL     1      -1.139   0.443  -0.108  1.00  0.00           C  
HETATM   21  C16 UNL     1      -0.070  -0.079  -1.048  1.00  0.00           C  
HETATM   22  C17 UNL     1       1.214  -0.442  -0.362  1.00  0.00           C  
HETATM   23  N3  UNL     1       1.681   0.456   0.601  1.00  0.00           N  
HETATM   24  C18 UNL     1       2.900   1.143   0.363  1.00  0.00           C  
HETATM   25  C19 UNL     1       4.002   0.167   0.207  1.00  0.00           C  
HETATM   26  C20 UNL     1       4.563  -0.415   1.320  1.00  0.00           C  
HETATM   27  C21 UNL     1       5.601  -1.328   1.185  1.00  0.00           C  
HETATM   28  C22 UNL     1       6.051  -1.635  -0.069  1.00  0.00           C  
HETATM   29  O4  UNL     1       7.081  -2.538  -0.230  1.00  0.00           O  
HETATM   30  C23 UNL     1       8.382  -2.079  -0.244  1.00  0.00           C  
HETATM   31  C24 UNL     1       9.435  -2.946  -0.401  1.00  0.00           C  
HETATM   32  C25 UNL     1      10.750  -2.504  -0.419  1.00  0.00           C  
HETATM   33  C26 UNL     1      10.996  -1.147  -0.273  1.00  0.00           C  
HETATM   34  C27 UNL     1      12.362  -0.639  -0.286  1.00  0.00           C  
HETATM   35  O5  UNL     1      13.296  -1.459  -0.431  1.00  0.00           O  
HETATM   36  O6  UNL     1      12.668   0.696  -0.146  1.00  0.00           O  
HETATM   37  C28 UNL     1       9.964  -0.259  -0.115  1.00  0.00           C  
HETATM   38  C29 UNL     1       8.670  -0.727  -0.102  1.00  0.00           C  
HETATM   39  C30 UNL     1       5.493  -1.056  -1.183  1.00  0.00           C  
HETATM   40  C31 UNL     1       4.466  -0.154  -1.031  1.00  0.00           C  
HETATM   41  C32 UNL     1       0.718   1.173   1.368  1.00  0.00           C  
HETATM   42  C33 UNL     1      -0.505   1.613   0.623  1.00  0.00           C  
HETATM   43  H1  UNL     1      -5.713   4.506   0.106  1.00  0.00           H  
HETATM   44  H2  UNL     1      -4.148   5.321  -0.418  1.00  0.00           H  
HETATM   45  H3  UNL     1      -4.190   4.454   1.128  1.00  0.00           H  
HETATM   46  H4  UNL     1      -4.786   3.050  -1.511  1.00  0.00           H  
HETATM   47  H5  UNL     1      -4.332   2.351   0.066  1.00  0.00           H  
HETATM   48  H6  UNL     1      -2.596   4.188  -1.686  1.00  0.00           H  
HETATM   49  H7  UNL     1      -2.177   3.640  -0.056  1.00  0.00           H  
HETATM   50  H8  UNL     1      -2.691   2.073  -2.656  1.00  0.00           H  
HETATM   51  H9  UNL     1      -1.090   2.384  -1.975  1.00  0.00           H  
HETATM   52  H10 UNL     1      -3.985  -1.818  -0.638  1.00  0.00           H  
HETATM   53  H11 UNL     1      -4.970   0.362   1.221  1.00  0.00           H  
HETATM   54  H12 UNL     1      -4.896  -2.403   1.143  1.00  0.00           H  
HETATM   55  H13 UNL     1      -6.087   0.631  -0.976  1.00  0.00           H  
HETATM   56  H14 UNL     1      -8.257   0.578  -0.207  1.00  0.00           H  
HETATM   57  H15 UNL     1      -7.219   0.914   1.189  1.00  0.00           H  
HETATM   58  H16 UNL     1      -9.091  -0.689   1.613  1.00  0.00           H  
HETATM   59  H17 UNL     1      -7.511  -1.162   2.220  1.00  0.00           H  
HETATM   60  H18 UNL     1      -9.345  -2.387   0.164  1.00  0.00           H  
HETATM   61  H19 UNL     1      -8.178  -3.130   1.261  1.00  0.00           H  
HETATM   62  H20 UNL     1      -6.562  -3.341  -0.293  1.00  0.00           H  
HETATM   63  H21 UNL     1      -7.898  -3.087  -1.404  1.00  0.00           H  
HETATM   64  H22 UNL     1      -7.259  -1.008  -2.092  1.00  0.00           H  
HETATM   65  H23 UNL     1      -5.719  -1.783  -1.693  1.00  0.00           H  
HETATM   66  H24 UNL     1      -3.177  -1.515   1.759  1.00  0.00           H  
HETATM   67  H25 UNL     1       0.113   0.633  -1.884  1.00  0.00           H  
HETATM   68  H26 UNL     1      -0.483  -1.000  -1.508  1.00  0.00           H  
HETATM   69  H27 UNL     1       1.123  -1.472   0.096  1.00  0.00           H  
HETATM   70  H28 UNL     1       1.974  -0.576  -1.159  1.00  0.00           H  
HETATM   71  H29 UNL     1       3.138   1.745   1.276  1.00  0.00           H  
HETATM   72  H30 UNL     1       2.857   1.869  -0.475  1.00  0.00           H  
HETATM   73  H31 UNL     1       4.219  -0.182   2.324  1.00  0.00           H  
HETATM   74  H32 UNL     1       6.051  -1.792   2.047  1.00  0.00           H  
HETATM   75  H33 UNL     1       9.268  -4.005  -0.515  1.00  0.00           H  
HETATM   76  H34 UNL     1      11.586  -3.152  -0.538  1.00  0.00           H  
HETATM   77  H35 UNL     1      12.203   1.330   0.504  1.00  0.00           H  
HETATM   78  H36 UNL     1      10.156   0.790  -0.003  1.00  0.00           H  
HETATM   79  H37 UNL     1       7.808  -0.063   0.021  1.00  0.00           H  
HETATM   80  H38 UNL     1       5.864  -1.311  -2.187  1.00  0.00           H  
HETATM   81  H39 UNL     1       4.064   0.274  -1.926  1.00  0.00           H  
HETATM   82  H40 UNL     1       0.486   0.676   2.332  1.00  0.00           H  
HETATM   83  H41 UNL     1       1.231   2.132   1.687  1.00  0.00           H  
HETATM   84  H42 UNL     1      -1.228   1.981   1.367  1.00  0.00           H  
HETATM   85  H43 UNL     1      -0.167   2.374  -0.112  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3   46   47
CONECT    3    4   48   49
CONECT    4    5   50   51
CONECT    5    6   20
CONECT    6    7    7    8
CONECT    8    9   17   52
CONECT    9   10   11   53
CONECT   10   54
CONECT   11   12   16   55
CONECT   12   13   56   57
CONECT   13   14   58   59
CONECT   14   15   60   61
CONECT   15   16   62   63
CONECT   16   64   65
CONECT   17   18   66
CONECT   18   19   19   20
CONECT   20   21   42
CONECT   21   22   67   68
CONECT   22   23   69   70
CONECT   23   24   41
CONECT   24   25   71   72
CONECT   25   26   26   40
CONECT   26   27   73
CONECT   27   28   28   74
CONECT   28   29   39
CONECT   29   30
CONECT   30   31   31   38
CONECT   31   32   75
CONECT   32   33   33   76
CONECT   33   34   37
CONECT   34   35   35   36
CONECT   36   77
CONECT   37   38   38   78
CONECT   38   79
CONECT   39   40   40   80
CONECT   40   81
CONECT   41   42   82   83
CONECT   42   84   85
END

HMDB0248516
     RDKit          3D
Aplaviroc
 85 89  0  0  0  0  0  0  0  0999 V2000
   -4.6139    4.4520    0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1542    3.1890   -0.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823    3.3299   -0.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1326    2.1379   -1.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2229    0.8957   -0.9554 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4311    0.1495   -1.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1294    0.3363   -2.1858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8496   -0.8318   -0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1321   -0.4964    0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3868   -1.6025    1.4025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3064   -0.2494   -0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5200    0.1011    0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0644   -1.0237    1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2767   -2.2873    0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3232   -2.5571   -0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6655   -1.3941   -1.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8619   -1.0277    0.8902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5326   -0.6162    0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6809   -1.1700    1.5437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1391    0.4429   -0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0702   -0.0786   -1.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136   -0.4420   -0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6812    0.4563    0.6011 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9001    1.1431    0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0019    0.1671    0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5634   -0.4146    1.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012   -1.3275    1.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0513   -1.6350   -0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0808   -2.5384   -0.2298 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3824   -2.0790   -0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4355   -2.9463   -0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7503   -2.5043   -0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9961   -1.1475   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3619   -0.6393   -0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2961   -1.4585   -0.4309 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6684    0.6964   -0.1457 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9640   -0.2589   -0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6700   -0.7272   -0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4932   -1.0563   -1.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4663   -0.1543   -1.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7176    1.1732    1.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5045    1.6134    0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7132    4.5061    0.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1476    5.3205   -0.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1902    4.4540    1.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7861    3.0504   -1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3320    2.3506    0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5957    4.1877   -1.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1765    3.6403   -0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6913    2.0727   -2.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0903    2.3835   -1.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9847   -1.8182   -0.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9701    0.3616    1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8958   -2.4026    1.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0874    0.6308   -0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2569    0.5776   -0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2194    0.9139    1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0909   -0.6888    1.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5108   -1.1621    2.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3451   -2.3867    0.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1780   -3.1297    1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5620   -3.3405   -0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8983   -3.0869   -1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2590   -1.0076   -2.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7193   -1.7829   -1.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1769   -1.5150    1.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1132    0.6330   -1.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4826   -0.9996   -1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1226   -1.4724    0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9741   -0.5757   -1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1383    1.7452    1.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570    1.8690   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2187   -0.1823    2.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0515   -1.7915    2.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2678   -4.0054   -0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5859   -3.1519   -0.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2028    1.3299    0.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1560    0.7899   -0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8075   -0.0629    0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8635   -1.3113   -2.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0637    0.2739   -1.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4856    0.6761    2.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314    2.1323    1.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2276    1.9807    1.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1669    2.3743   -0.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  8 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 33 37  1  0
 37 38  2  0
 28 39  1  0
 39 40  2  0
 23 41  1  0
 41 42  1  0
 20  5  1  0
 40 25  1  0
 16 11  1  0
 42 20  1  0
 38 30  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  2 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  4 51  1  0
  8 52  1  0
  9 53  1  0
 10 54  1  0
 11 55  1  0
 12 56  1  0
 12 57  1  0
 13 58  1  0
 13 59  1  0
 14 60  1  0
 14 61  1  0
 15 62  1  0
 15 63  1  0
 16 64  1  0
 16 65  1  0
 17 66  1  0
 21 67  1  0
 21 68  1  0
 22 69  1  0
 22 70  1  0
 24 71  1  0
 24 72  1  0
 26 73  1  0
 27 74  1  0
 31 75  1  0
 32 76  1  0
 36 77  1  0
 37 78  1  0
 38 79  1  0
 39 80  1  0
 40 81  1  0
 41 82  1  0
 41 83  1  0
 42 84  1  0
 42 85  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₃H₄₃N₃O₆

Average Molecular Weight

577.722

Monoisotopic Molecular Weight

577.315186117

IUPAC Name

4-[4-({1-butyl-3-[cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl}methyl)phenoxy]benzoic acid

Traditional Name

4-[4-({1-butyl-3-[cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl}methyl)phenoxy]benzoic acid

CAS Registry Number

Not Available

SMILES

CCCCN1C(=O)C(NC(=O)C11CCN(CC2=CC=C(OC3=CC=C(C=C3)C(O)=O)C=C2)CC1)C(O)C1CCCCC1

InChI Identifier

InChI=1S/C33H43N3O6/c1-2-3-19-36-30(38)28(29(37)24-7-5-4-6-8-24)34-32(41)33(36)17-20-35(21-18-33)22-23-9-13-26(14-10-23)42-27-15-11-25(12-16-27)31(39)40/h9-16,24,28-29,37H,2-8,17-22H2,1H3,(H,34,41)(H,39,40)

InChI Key

GWNOTCOIYUNTQP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

Benzylpiperidines

Direct Parent

N-benzylpiperidines

Alternative Parents

Substituents

Diphenylether
N-benzylpiperidine
Diaryl ether
Alpha-amino acid or derivatives
Azaspirodecane
Benzoic acid or derivatives
Benzoic acid
Phenoxy compound
Benzoyl
Benzylamine
2,5-dioxopiperazine
Dioxopiperazine
Phenol ether
Phenylmethylamine
Aralkylamine
N-alkylpiperazine
Monocyclic benzene moiety
Piperazine
1,4-diazinane
Benzenoid
Tertiary carboxylic acid amide
Tertiary amine
Secondary carboxylic acid amide
Amino acid or derivatives
Secondary alcohol
Amino acid
Carboxamide group
Tertiary aliphatic amine
Lactam
Carboxylic acid derivative
Azacycle
Carboxylic acid
Ether
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Alcohol
Amine
Organooxygen compound
Organic oxide
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)

Source

Exogenous

Exogenous (HMDB: HMDB0248516)

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	3.77	ALOGPS
logP	1.48	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	4.3	ChemAxon
pKa (Strongest Basic)	7.94	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	119.41 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	159.43 m³·mol⁻¹	ChemAxon
Polarizability	64.63 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	262.792	30932474
DeepCCS	[M+Na]+	237.885	30932474
AllCCS	[M+H]+	232.5	32859911
AllCCS	[M+H-H2O]+	231.6	32859911
AllCCS	[M+NH4]+	233.3	32859911
AllCCS	[M+Na]+	233.5	32859911
AllCCS	[M-H]-	210.0	32859911
AllCCS	[M+Na-2H]-	212.6	32859911
AllCCS	[M+HCOO]-	215.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Aplaviroc	CCCCN1C(=O)C(NC(=O)C11CCN(CC2=CC=C(OC3=CC=C(C=C3)C(O)=O)C=C2)CC1)C(O)C1CCCCC1	5076.6	Standard polar	33892256
Aplaviroc	CCCCN1C(=O)C(NC(=O)C11CCN(CC2=CC=C(OC3=CC=C(C=C3)C(O)=O)C=C2)CC1)C(O)C1CCCCC1	4119.8	Standard non polar	33892256
Aplaviroc	CCCCN1C(=O)C(NC(=O)C11CCN(CC2=CC=C(OC3=CC=C(C=C3)C(O)=O)C=C2)CC1)C(O)C1CCCCC1	5122.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Aplaviroc,3TMS,isomer #1	CCCCN1C(=O)C(C(O[Si](C)(C)C)C2CCCCC2)N([Si](C)(C)C)C(=O)C12CCN(CC1=CC=C(OC3=CC=C(C(=O)O[Si](C)(C)C)C=C3)C=C1)CC2	4495.2	Semi standard non polar	33892256
Aplaviroc,3TMS,isomer #1	CCCCN1C(=O)C(C(O[Si](C)(C)C)C2CCCCC2)N([Si](C)(C)C)C(=O)C12CCN(CC1=CC=C(OC3=CC=C(C(=O)O[Si](C)(C)C)C=C3)C=C1)CC2	3886.8	Standard non polar	33892256
Aplaviroc,3TMS,isomer #1	CCCCN1C(=O)C(C(O[Si](C)(C)C)C2CCCCC2)N([Si](C)(C)C)C(=O)C12CCN(CC1=CC=C(OC3=CC=C(C(=O)O[Si](C)(C)C)C=C3)C=C1)CC2	5507.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Aplaviroc GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aplaviroc GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aplaviroc GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aplaviroc GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aplaviroc GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aplaviroc GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aplaviroc GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aplaviroc GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aplaviroc GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aplaviroc GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aplaviroc GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aplaviroc GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aplaviroc 10V, Positive-QTOF	splash10-004i-0000090000-9f1b29ac22979ea5fcdf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aplaviroc 20V, Positive-QTOF	splash10-03fr-0000590000-56ce88ad7075ba2ba4d4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aplaviroc 40V, Positive-QTOF	splash10-00c1-9255570000-c535a5370dcc58c9ee26	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aplaviroc 10V, Negative-QTOF	splash10-03fr-0000090000-e1739a7d8e14285e8129	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aplaviroc 20V, Negative-QTOF	splash10-0229-1000890000-1cd09084df74a444cc78	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aplaviroc 40V, Negative-QTOF	splash10-0a4l-7911340000-b2038c880fb4ce8c8287	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

8113747

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Aplaviroc

METLIN ID

Not Available

PubChem Compound

9938121

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 Aplaviroc (HMDB0248516)

MOL for HMDB0248516 (Aplaviroc)

3D MOL for HMDB0248516 (Aplaviroc)

3D SDF for HMDB0248516 (Aplaviroc)

3D-SDF for HMDB0248516 (Aplaviroc)

PDB for HMDB0248516 (Aplaviroc)

3D PDB for HMDB0248516 (Aplaviroc)

SMILES for HMDB0248516 (Aplaviroc)

INCHI for HMDB0248516 (Aplaviroc)

Structure for HMDB0248516 (Aplaviroc)

3D Structure for HMDB0248516 (Aplaviroc)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra