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 11:02:27 UTC

Update Date

2021-09-26 23:05:47 UTC

HMDB ID

HMDB0252900

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Trichomonacid

Description

Trichomonacid belongs to the class of organic compounds known as 4-aminoquinolines. These are organic compounds containing an amino group attached to the 4-position of a quinoline ring system. Based on a literature review very few articles have been published on Trichomonacid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Trichomonacid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Trichomonacid 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

  Mrv1652309112113022D          

 34 36  0  0  0  0            999 V2000
   -3.2236    2.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4135    2.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8734    2.9329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6033    4.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0632    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5231    3.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2870    3.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8271    3.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5570    4.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6372    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1773    4.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9874    4.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5275    4.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2575    5.5834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4473    5.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073    5.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0971    5.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8271    6.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3672    6.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1773    6.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0169    6.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2531    6.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3377    4.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8777    5.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6879    5.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2280    5.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0381    5.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3081    4.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7681    4.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9579    4.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1183    4.6480    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.6584    5.2716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3883    3.8684    0.0000 O   0  5  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
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 14  1  4  0  0  0
 24 25  2  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
M  CHG  2  32   1  34  -1
M  END

HMDB0252900
     RDKit          3D
Trichomonacid
 68 70  0  0  0  0  0  0  0  0999 V2000
   -5.1216    2.1167    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4711    0.8662    0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6692   -0.2997    0.0106 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0541   -1.4689    0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4517   -1.4279    1.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3271   -0.3630   -1.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8249   -0.3208   -1.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1919   -1.4777   -0.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6921   -1.5608   -0.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2821   -1.6634   -2.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0358   -0.3857   -0.4032 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3566   -0.2964   -0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1463   -1.4299   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5143   -1.3765    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2728   -2.5957   -0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244   -2.8519   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7174   -2.0828    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8930   -2.7311    0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0875   -2.0945    0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2427   -0.7797    0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4920   -0.1182    0.3188 N   0  0  0  0  0  4  0  0  0  0  0  0
   10.4949   -0.7550    0.7264 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6091    1.1937   -0.0474 O   0  0  0  0  0  1  0  0  0  0  0  0
    7.1329   -0.1110   -0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8963   -0.7782   -0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9612   -0.1748    0.3620 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2526    0.9435    0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    2.1403    0.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1022    3.2956    0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7510    3.2916    0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0121    4.4283    0.8523 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534    5.6830    1.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1871    2.0786    0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006    0.9118    0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3230    2.0844   -1.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7749    2.9318    0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0903    2.4584    0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3321    1.0375    1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6178    0.6513    1.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3763   -1.6442    1.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9275   -2.3430    0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1094   -2.0073    0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5154   -1.9840    2.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8839   -0.4252    1.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6545   -1.3601   -1.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8189    0.3771   -2.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4629    0.6113   -1.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5503   -0.2324   -2.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5815   -2.4293   -1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4425   -1.5532    0.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3715   -2.5017   -0.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7262   -2.5461   -2.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1929   -1.6551   -2.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6564   -0.7660   -2.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6476    0.4142   -0.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998   -2.3530   -0.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6070   -3.5157   -0.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7369   -3.9915   -0.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7928   -3.7604    0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9715   -2.6225    0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1684    0.9324   -0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0755   -0.2223   -0.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9189    2.1539    1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6330    4.1832    1.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5980    6.2764    0.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3846    5.7072    1.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3826    6.2022    1.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8601    2.0864    0.1590 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
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 20 24  1  0
 24 25  2  0
 14 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  1  0
 30 33  1  0
 33 34  2  0
 34 12  1  0
 25 17  1  0
 34 27  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  7 48  1  0
  8 49  1  0
  8 50  1  0
  9 51  1  0
 10 52  1  0
 10 53  1  0
 10 54  1  0
 11 55  1  0
 13 56  1  0
 15 57  1  0
 16 58  1  0
 18 59  1  0
 19 60  1  0
 24 61  1  0
 25 62  1  0
 28 63  1  0
 29 64  1  0
 32 65  1  0
 32 66  1  0
 32 67  1  0
 33 68  1  0
M  CHG  2  21   1  23  -1
M  END

  Mrv1652309112113022D          

 34 36  0  0  0  0            999 V2000
   -3.2236    2.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4135    2.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8734    2.9329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6033    4.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0632    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5231    3.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2870    3.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8271    3.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5570    4.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6372    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1773    4.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9874    4.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5275    4.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2575    5.5834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4473    5.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073    5.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0971    5.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8271    6.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3672    6.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1773    6.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0169    6.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2531    6.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3377    4.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8777    5.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6879    5.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2280    5.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0381    5.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3081    4.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7681    4.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9579    4.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1183    4.6480    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.6584    5.2716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3883    3.8684    0.0000 O   0  5  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
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 14  1  4  0  0  0
 24 25  2  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
M  CHG  2  32   1  34  -1
M  END
> <DATABASE_ID>
HMDB0252900

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN(CC)CCCC(C)NC1=CC(C=CC2=CC=C(C=C2)[N+]([O-])=O)=NC2=C1C=C(OC)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C27H34N4O3/c1-5-30(6-2)17-7-8-20(3)28-27-18-22(29-26-16-15-24(34-4)19-25(26)27)12-9-21-10-13-23(14-11-21)31(32)33/h9-16,18-20H,5-8,17H2,1-4H3,(H,28,29)

> <INCHI_KEY>
XWBADQOPXPRKBX-UHFFFAOYSA-N

> <FORMULA>
C27H34N4O3

> <MOLECULAR_WEIGHT>
462.594

> <EXACT_MASS>
462.263090971

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
52.255351360512726

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[5-(diethylamino)pentan-2-yl]-6-methoxy-2-[2-(4-nitrophenyl)ethenyl]quinolin-4-amine

> <ALOGPS_LOGP>
6.49

> <JCHEM_LOGP>
5.685651532000002

> <ALOGPS_LOGS>
-5.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.325266066634398

> <JCHEM_POLAR_SURFACE_AREA>
80.53

> <JCHEM_REFRACTIVITY>
139.4096

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[5-(diethylamino)pentan-2-yl]-6-methoxy-2-[2-(4-nitrophenyl)ethenyl]quinolin-4-amine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252900
     RDKit          3D
Trichomonacid
 68 70  0  0  0  0  0  0  0  0999 V2000
   -5.1216    2.1167    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4711    0.8662    0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6692   -0.2997    0.0106 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0541   -1.4689    0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4517   -1.4279    1.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3271   -0.3630   -1.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8249   -0.3208   -1.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1919   -1.4777   -0.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6921   -1.5608   -0.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2821   -1.6634   -2.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0358   -0.3857   -0.4032 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3566   -0.2964   -0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1463   -1.4299   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5143   -1.3765    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2728   -2.5957   -0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244   -2.8519   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7174   -2.0828    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8930   -2.7311    0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0875   -2.0945    0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2427   -0.7797    0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4920   -0.1182    0.3188 N   0  0  0  0  0  4  0  0  0  0  0  0
   10.4949   -0.7550    0.7264 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6091    1.1937   -0.0474 O   0  0  0  0  0  1  0  0  0  0  0  0
    7.1329   -0.1110   -0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8963   -0.7782   -0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9612   -0.1748    0.3620 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2526    0.9435    0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    2.1403    0.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1022    3.2956    0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7510    3.2916    0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0121    4.4283    0.8523 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534    5.6830    1.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1871    2.0786    0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006    0.9118    0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3230    2.0844   -1.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7749    2.9318    0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0903    2.4584    0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3321    1.0375    1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6178    0.6513    1.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3763   -1.6442    1.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9275   -2.3430    0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1094   -2.0073    0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5154   -1.9840    2.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8839   -0.4252    1.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6545   -1.3601   -1.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8189    0.3771   -2.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4629    0.6113   -1.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5503   -0.2324   -2.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5815   -2.4293   -1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4425   -1.5532    0.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3715   -2.5017   -0.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7262   -2.5461   -2.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1929   -1.6551   -2.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6564   -0.7660   -2.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6476    0.4142   -0.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998   -2.3530   -0.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6070   -3.5157   -0.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7369   -3.9915   -0.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7928   -3.7604    0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9715   -2.6225    0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1684    0.9324   -0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0755   -0.2223   -0.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9189    2.1539    1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6330    4.1832    1.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5980    6.2764    0.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3846    5.7072    1.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3826    6.2022    1.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8601    2.0864    0.1590 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
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 20 24  1  0
 24 25  2  0
 14 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  1  0
 30 33  1  0
 33 34  2  0
 34 12  1  0
 25 17  1  0
 34 27  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  7 48  1  0
  8 49  1  0
  8 50  1  0
  9 51  1  0
 10 52  1  0
 10 53  1  0
 10 54  1  0
 11 55  1  0
 13 56  1  0
 15 57  1  0
 16 58  1  0
 18 59  1  0
 19 60  1  0
 24 61  1  0
 25 62  1  0
 28 63  1  0
 29 64  1  0
 32 65  1  0
 32 66  1  0
 32 67  1  0
 33 68  1  0
M  CHG  2  21   1  23  -1
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      -6.017   4.602   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.505   4.311   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -3.497   5.475   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.993   8.094   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.985   5.184   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.977   6.348   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.536   6.057   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.544   7.221   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.040   8.676   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       3.056   6.930   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       4.064   8.094   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.577   7.803   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.585   8.967   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       6.081  10.422   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       4.568  10.713   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.560   9.549   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.048   9.840   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.544  11.295   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.552  12.460   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.064  12.169   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.032  11.587   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.472  13.042   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.097   8.676   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.105   9.840   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.617   9.549   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.626  10.713   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.138  10.422   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.642   8.967   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.634   7.803   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.121   8.094   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      15.154   8.676   0.000  0.00  0.00           N+1
HETATM   33  O   UNK     0      16.162   9.840   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      15.658   7.221   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   24                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   12   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   19   23                                                       
CONECT   23   22                                                            
CONECT   24   14   25                                                       
CONECT   25   24   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                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

COMPND    HMDB0252900
HETATM    1  C1  UNL     1      -5.122   2.117   0.037  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.471   0.866   0.765  1.00  0.00           C  
HETATM    3  N1  UNL     1      -5.669  -0.300   0.011  1.00  0.00           N  
HETATM    4  C3  UNL     1      -6.054  -1.469   0.696  1.00  0.00           C  
HETATM    5  C4  UNL     1      -7.452  -1.428   1.279  1.00  0.00           C  
HETATM    6  C5  UNL     1      -5.327  -0.363  -1.341  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.825  -0.321  -1.522  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.192  -1.478  -0.836  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.692  -1.561  -0.942  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.282  -1.663  -2.417  1.00  0.00           C  
HETATM   11  N2  UNL     1      -1.036  -0.386  -0.403  1.00  0.00           N  
HETATM   12  C10 UNL     1       0.357  -0.296  -0.155  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.146  -1.430  -0.266  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.514  -1.377   0.003  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.273  -2.596  -0.058  1.00  0.00           C  
HETATM   16  C14 UNL     1       4.524  -2.852  -0.017  1.00  0.00           C  
HETATM   17  C15 UNL     1       5.717  -2.083   0.092  1.00  0.00           C  
HETATM   18  C16 UNL     1       6.893  -2.731   0.539  1.00  0.00           C  
HETATM   19  C17 UNL     1       8.087  -2.095   0.605  1.00  0.00           C  
HETATM   20  C18 UNL     1       8.243  -0.780   0.244  1.00  0.00           C  
HETATM   21  N3  UNL     1       9.492  -0.118   0.319  1.00  0.00           N1+
HETATM   22  O1  UNL     1      10.495  -0.755   0.726  1.00  0.00           O  
HETATM   23  O2  UNL     1       9.609   1.194  -0.047  1.00  0.00           O1-
HETATM   24  C19 UNL     1       7.133  -0.111  -0.196  1.00  0.00           C  
HETATM   25  C20 UNL     1       5.896  -0.778  -0.263  1.00  0.00           C  
HETATM   26  N4  UNL     1       2.961  -0.175   0.362  1.00  0.00           N  
HETATM   27  C21 UNL     1       2.253   0.943   0.486  1.00  0.00           C  
HETATM   28  C22 UNL     1       2.858   2.140   0.871  1.00  0.00           C  
HETATM   29  C23 UNL     1       2.102   3.296   0.992  1.00  0.00           C  
HETATM   30  C24 UNL     1       0.751   3.292   0.737  1.00  0.00           C  
HETATM   31  O3  UNL     1      -0.012   4.428   0.852  1.00  0.00           O  
HETATM   32  C25 UNL     1       0.453   5.683   1.225  1.00  0.00           C  
HETATM   33  C26 UNL     1       0.187   2.079   0.356  1.00  0.00           C  
HETATM   34  C27 UNL     1       0.901   0.912   0.225  1.00  0.00           C  
HETATM   35  H1  UNL     1      -5.323   2.084  -1.043  1.00  0.00           H  
HETATM   36  H2  UNL     1      -5.775   2.932   0.449  1.00  0.00           H  
HETATM   37  H3  UNL     1      -4.090   2.458   0.300  1.00  0.00           H  
HETATM   38  H4  UNL     1      -6.332   1.037   1.478  1.00  0.00           H  
HETATM   39  H5  UNL     1      -4.618   0.651   1.485  1.00  0.00           H  
HETATM   40  H6  UNL     1      -5.376  -1.644   1.579  1.00  0.00           H  
HETATM   41  H7  UNL     1      -5.927  -2.343   0.035  1.00  0.00           H  
HETATM   42  H8  UNL     1      -8.109  -2.007   0.567  1.00  0.00           H  
HETATM   43  H9  UNL     1      -7.515  -1.984   2.245  1.00  0.00           H  
HETATM   44  H10 UNL     1      -7.884  -0.425   1.345  1.00  0.00           H  
HETATM   45  H11 UNL     1      -5.655  -1.360  -1.748  1.00  0.00           H  
HETATM   46  H12 UNL     1      -5.819   0.377  -2.006  1.00  0.00           H  
HETATM   47  H13 UNL     1      -3.463   0.611  -1.048  1.00  0.00           H  
HETATM   48  H14 UNL     1      -3.550  -0.232  -2.595  1.00  0.00           H  
HETATM   49  H15 UNL     1      -3.582  -2.429  -1.304  1.00  0.00           H  
HETATM   50  H16 UNL     1      -3.442  -1.553   0.230  1.00  0.00           H  
HETATM   51  H17 UNL     1      -1.372  -2.502  -0.466  1.00  0.00           H  
HETATM   52  H18 UNL     1      -1.726  -2.546  -2.889  1.00  0.00           H  
HETATM   53  H19 UNL     1      -0.193  -1.655  -2.565  1.00  0.00           H  
HETATM   54  H20 UNL     1      -1.656  -0.766  -2.967  1.00  0.00           H  
HETATM   55  H21 UNL     1      -1.648   0.414  -0.192  1.00  0.00           H  
HETATM   56  H22 UNL     1       0.700  -2.353  -0.550  1.00  0.00           H  
HETATM   57  H23 UNL     1       2.607  -3.516  -0.154  1.00  0.00           H  
HETATM   58  H24 UNL     1       4.737  -3.992  -0.105  1.00  0.00           H  
HETATM   59  H25 UNL     1       6.793  -3.760   0.832  1.00  0.00           H  
HETATM   60  H26 UNL     1       8.971  -2.623   0.953  1.00  0.00           H  
HETATM   61  H27 UNL     1       7.168   0.932  -0.501  1.00  0.00           H  
HETATM   62  H28 UNL     1       5.076  -0.222  -0.672  1.00  0.00           H  
HETATM   63  H29 UNL     1       3.919   2.154   1.074  1.00  0.00           H  
HETATM   64  H30 UNL     1       2.633   4.183   1.293  1.00  0.00           H  
HETATM   65  H31 UNL     1       0.598   6.276   0.276  1.00  0.00           H  
HETATM   66  H32 UNL     1       1.385   5.707   1.794  1.00  0.00           H  
HETATM   67  H33 UNL     1      -0.383   6.202   1.754  1.00  0.00           H  
HETATM   68  H34 UNL     1      -0.860   2.086   0.159  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3   38   39
CONECT    3    4    6
CONECT    4    5   40   41
CONECT    5   42   43   44
CONECT    6    7   45   46
CONECT    7    8   47   48
CONECT    8    9   49   50
CONECT    9   10   11   51
CONECT   10   52   53   54
CONECT   11   12   55
CONECT   12   13   13   34
CONECT   13   14   56
CONECT   14   15   26   26
CONECT   15   16   16   57
CONECT   16   17   58
CONECT   17   18   18   25
CONECT   18   19   59
CONECT   19   20   20   60
CONECT   20   21   24
CONECT   21   22   22   23
CONECT   24   25   25   61
CONECT   25   62
CONECT   26   27
CONECT   27   28   28   34
CONECT   28   29   63
CONECT   29   30   30   64
CONECT   30   31   33
CONECT   31   32
CONECT   32   65   66   67
CONECT   33   34   34   68
END

HMDB0252900
     RDKit          3D
Trichomonacid
 68 70  0  0  0  0  0  0  0  0999 V2000
   -5.1216    2.1167    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4711    0.8662    0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6692   -0.2997    0.0106 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0541   -1.4689    0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4517   -1.4279    1.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3271   -0.3630   -1.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8249   -0.3208   -1.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1919   -1.4777   -0.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6921   -1.5608   -0.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2821   -1.6634   -2.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0358   -0.3857   -0.4032 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3566   -0.2964   -0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1463   -1.4299   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5143   -1.3765    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2728   -2.5957   -0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244   -2.8519   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7174   -2.0828    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8930   -2.7311    0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0875   -2.0945    0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2427   -0.7797    0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4920   -0.1182    0.3188 N   0  0  0  0  0  4  0  0  0  0  0  0
   10.4949   -0.7550    0.7264 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6091    1.1937   -0.0474 O   0  0  0  0  0  1  0  0  0  0  0  0
    7.1329   -0.1110   -0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8963   -0.7782   -0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9612   -0.1748    0.3620 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2526    0.9435    0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    2.1403    0.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1022    3.2956    0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7510    3.2916    0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0121    4.4283    0.8523 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534    5.6830    1.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1871    2.0786    0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006    0.9118    0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3230    2.0844   -1.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7749    2.9318    0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0903    2.4584    0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3321    1.0375    1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6178    0.6513    1.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3763   -1.6442    1.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9275   -2.3430    0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1094   -2.0073    0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5154   -1.9840    2.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8839   -0.4252    1.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6545   -1.3601   -1.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8189    0.3771   -2.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4629    0.6113   -1.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5503   -0.2324   -2.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5815   -2.4293   -1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4425   -1.5532    0.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3715   -2.5017   -0.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7262   -2.5461   -2.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1929   -1.6551   -2.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6564   -0.7660   -2.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6476    0.4142   -0.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998   -2.3530   -0.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6070   -3.5157   -0.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7369   -3.9915   -0.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7928   -3.7604    0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9715   -2.6225    0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1684    0.9324   -0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0755   -0.2223   -0.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9189    2.1539    1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6330    4.1832    1.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5980    6.2764    0.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3846    5.7072    1.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3826    6.2022    1.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8601    2.0864    0.1590 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
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 20 24  1  0
 24 25  2  0
 14 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  1  0
 30 33  1  0
 33 34  2  0
 34 12  1  0
 25 17  1  0
 34 27  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  7 48  1  0
  8 49  1  0
  8 50  1  0
  9 51  1  0
 10 52  1  0
 10 53  1  0
 10 54  1  0
 11 55  1  0
 13 56  1  0
 15 57  1  0
 16 58  1  0
 18 59  1  0
 19 60  1  0
 24 61  1  0
 25 62  1  0
 28 63  1  0
 29 64  1  0
 32 65  1  0
 32 66  1  0
 32 67  1  0
 33 68  1  0
M  CHG  2  21   1  23  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₃₄N₄O₃

Average Molecular Weight

462.594

Monoisotopic Molecular Weight

462.263090971

IUPAC Name

N-[5-(diethylamino)pentan-2-yl]-6-methoxy-2-[2-(4-nitrophenyl)ethenyl]quinolin-4-amine

Traditional Name

N-[5-(diethylamino)pentan-2-yl]-6-methoxy-2-[2-(4-nitrophenyl)ethenyl]quinolin-4-amine

CAS Registry Number

Not Available

SMILES

CCN(CC)CCCC(C)NC1=CC(C=CC2=CC=C(C=C2)[N+]([O-])=O)=NC2=C1C=C(OC)C=C2

InChI Identifier

InChI=1S/C27H34N4O3/c1-5-30(6-2)17-7-8-20(3)28-27-18-22(29-26-16-15-24(34-4)19-25(26)27)12-9-21-10-13-23(14-11-21)31(32)33/h9-16,18-20H,5-8,17H2,1-4H3,(H,28,29)

InChI Key

XWBADQOPXPRKBX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 4-aminoquinolines. These are organic compounds containing an amino group attached to the 4-position of a quinoline ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Aminoquinolines and derivatives

Direct Parent

4-aminoquinolines

Alternative Parents

Substituents

4-aminoquinoline
Nitrobenzene
Nitroaromatic compound
Anisole
Styrene
Alkyl aryl ether
Aminopyridine
Secondary aliphatic/aromatic amine
Monocyclic benzene moiety
Pyridine
Benzenoid
Heteroaromatic compound
Tertiary aliphatic amine
Tertiary amine
Organic nitro compound
C-nitro compound
Allyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Secondary amine
Azacycle
Propargyl-type 1,3-dipolar organic compound
Ether
Organic oxoazanium
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
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 (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	6.49	ALOGPS
logP	5.69	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Basic)	10.33	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	80.53 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	139.41 m³·mol⁻¹	ChemAxon
Polarizability	52.26 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]+	209.502	30932474
DeepCCS	[M-H]-	206.204	30932474
DeepCCS	[M-2H]-	240.454	30932474
DeepCCS	[M+Na]+	216.818	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Trichomonacid	CCN(CC)CCCC(C)NC1=CC(C=CC2=CC=C(C=C2)[N+]([O-])=O)=NC2=C1C=C(OC)C=C2	5492.7	Standard polar	33892256
Trichomonacid	CCN(CC)CCCC(C)NC1=CC(C=CC2=CC=C(C=C2)[N+]([O-])=O)=NC2=C1C=C(OC)C=C2	4062.8	Standard non polar	33892256
Trichomonacid	CCN(CC)CCCC(C)NC1=CC(C=CC2=CC=C(C=C2)[N+]([O-])=O)=NC2=C1C=C(OC)C=C2	4275.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Trichomonacid,1TMS,isomer #1	CCN(CC)CCCC(C)N(C1=CC(C=CC2=CC=C([N+](=O)[O-])C=C2)=NC2=CC=C(OC)C=C12)[Si](C)(C)C	3842.4	Semi standard non polar	33892256
Trichomonacid,1TMS,isomer #1	CCN(CC)CCCC(C)N(C1=CC(C=CC2=CC=C([N+](=O)[O-])C=C2)=NC2=CC=C(OC)C=C12)[Si](C)(C)C	3876.3	Standard non polar	33892256
Trichomonacid,1TMS,isomer #1	CCN(CC)CCCC(C)N(C1=CC(C=CC2=CC=C([N+](=O)[O-])C=C2)=NC2=CC=C(OC)C=C12)[Si](C)(C)C	4906.7	Standard polar	33892256
Trichomonacid,1TBDMS,isomer #1	CCN(CC)CCCC(C)N(C1=CC(C=CC2=CC=C([N+](=O)[O-])C=C2)=NC2=CC=C(OC)C=C12)[Si](C)(C)C(C)(C)C	4067.6	Semi standard non polar	33892256
Trichomonacid,1TBDMS,isomer #1	CCN(CC)CCCC(C)N(C1=CC(C=CC2=CC=C([N+](=O)[O-])C=C2)=NC2=CC=C(OC)C=C12)[Si](C)(C)C(C)(C)C	4147.6	Standard non polar	33892256
Trichomonacid,1TBDMS,isomer #1	CCN(CC)CCCC(C)N(C1=CC(C=CC2=CC=C([N+](=O)[O-])C=C2)=NC2=CC=C(OC)C=C12)[Si](C)(C)C(C)(C)C	4910.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Trichomonacid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0012-9116800000-2d05853ecae6f4476115	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trichomonacid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

2109757

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2832036

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 Trichomonacid (HMDB0252900)

MOL for HMDB0252900 (Trichomonacid)

3D MOL for HMDB0252900 (Trichomonacid)

3D SDF for HMDB0252900 (Trichomonacid)

3D-SDF for HMDB0252900 (Trichomonacid)

PDB for HMDB0252900 (Trichomonacid)

3D PDB for HMDB0252900 (Trichomonacid)

SMILES for HMDB0252900 (Trichomonacid)

INCHI for HMDB0252900 (Trichomonacid)

Structure for HMDB0252900 (Trichomonacid)

3D Structure for HMDB0252900 (Trichomonacid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra