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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:46:28 UTC

Update Date

2021-09-26 22:52:30 UTC

HMDB ID

HMDB0244627

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-

Description

2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-, also known as N-[3-hydroxy-5-({hydroxy[(pyridin-3-yl)methoxy]methylidene}amino)-1,6-diphenylhexan-2-yl]-2-({hydroxy[(pyridin-2-yl)methoxy]methylidene}amino)-3-methylbutanimidate, belongs to the class of organic compounds known as valine and derivatives. Valine and derivatives are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on 2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5s,8s,9s,11s)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)- 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

  Mrv1652309102123462D          

 48 51  0  0  0  0            999 V2000
   13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6598   -9.2326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -11.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  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
 10 11  2  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
 10 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 16 37  1  0  0  0  0
  4 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 43 48  1  0  0  0  0
M  END

HMDB0244627
     RDKit          3D
2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-diox...
 91 94  0  0  0  0  0  0  0  0999 V2000
    5.0226    0.3290    3.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3269   -0.5422    2.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1603   -1.6989    2.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6911    0.2087    1.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6206    0.9546    0.9447 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4945    1.6566    0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5168    2.0858   -0.9499 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6784    2.0674    0.9822 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6511    2.8059    0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1848    4.0834   -0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5579    4.3539   -1.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2045    5.4801   -2.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4184    6.4096   -1.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    6.1137   -0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4423    4.9706    0.3752 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8472   -0.7674    0.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1847   -0.9823   -0.2919 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7336   -1.3896    1.4872 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8745   -2.3191    0.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5809   -3.3045   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6394   -4.2597   -0.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2420   -5.3999   -0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6246   -6.2960   -0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0791   -6.0357   -1.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6769   -4.8842   -2.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1700   -4.0151   -1.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3451   -1.8106    0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0833   -0.9257   -0.8103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4774   -1.3970    1.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6496   -0.9381    0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0704   -2.0798   -0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2230   -1.7525   -1.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4871   -2.0766   -1.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6277   -1.8157   -1.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4539   -1.1907   -3.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1894   -0.8458   -3.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0922   -1.1169   -2.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8189   -0.7221    1.1144 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8452    0.2339    0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5962    0.9408   -0.2940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9806    0.5232    1.4575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9665    1.4391    1.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5861    2.8435    1.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5129    3.5968    2.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1658    4.9101    2.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8868    5.5266    0.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9815    4.7157   -0.2525 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3148    3.4351   -0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1309   -0.1348    4.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4449   -0.9951    3.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1555   -1.4172    1.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5910   -2.2681    1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8706    0.9236    2.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7284    0.9946   -0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3725    3.1563    1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0905    7.3283   -1.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5565   -1.1108    2.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1135   -2.7564   -0.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6053   -5.5891    0.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7648   -6.7348   -2.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4621   -3.1290   -2.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3726    2.8579   -1.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
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 42 86  1  0
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 46 90  1  0
 48 91  1  0
M  END

  Mrv1652309102123462D          

 48 51  0  0  0  0            999 V2000
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   11.4315   -9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2881  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4328  -11.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  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
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 31 36  1  0  0  0  0
 16 37  1  0  0  0  0
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 47 48  2  0  0  0  0
 43 48  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244627

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(NC(=O)OCC1=CC=CC=N1)C(=O)NC(CC1=CC=CC=C1)C(O)CC(CC1=CC=CC=C1)NC(=O)OCC1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H43N5O6/c1-26(2)34(42-37(46)48-25-30-17-9-10-19-39-30)35(44)41-32(21-28-14-7-4-8-15-28)33(43)22-31(20-27-12-5-3-6-13-27)40-36(45)47-24-29-16-11-18-38-23-29/h3-19,23,26,31-34,43H,20-22,24-25H2,1-2H3,(H,40,45)(H,41,44)(H,42,46)

> <INCHI_KEY>
SSIBMWPFXYSVEK-UHFFFAOYSA-N

> <FORMULA>
C37H43N5O6

> <MOLECULAR_WEIGHT>
653.78

> <EXACT_MASS>
653.321334125

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
70.53862669189705

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(pyridin-2-yl)methyl N-(1-{[3-hydroxy-1,6-diphenyl-5-({[(pyridin-3-yl)methoxy]carbonyl}amino)hexan-2-yl]carbamoyl}-2-methylpropyl)carbamate

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
4.475309880666668

> <ALOGPS_LOGS>
-5.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.6556220620066

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.057396103722393

> <JCHEM_PKA_STRONGEST_BASIC>
4.768953997819025

> <JCHEM_POLAR_SURFACE_AREA>
151.76999999999998

> <JCHEM_REFRACTIVITY>
179.58909999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyridin-2-ylmethyl N-{1-[(3-hydroxy-1,6-diphenyl-5-{[(pyridin-3-ylmethoxy)carbonyl]amino}hexan-2-yl)carbamoyl]-2-methylpropyl}carbamate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244627
     RDKit          3D
2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-diox...
 91 94  0  0  0  0  0  0  0  0999 V2000
    5.0226    0.3290    3.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3269   -0.5422    2.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1603   -1.6989    2.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6911    0.2087    1.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4945    1.6566    0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5168    2.0858   -0.9499 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6784    2.0674    0.9822 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6511    2.8059    0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1848    4.0834   -0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5579    4.3539   -1.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2045    5.4801   -2.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4184    6.4096   -1.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    6.1137   -0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  1  0
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 13 14  1  0
 14 15  2  0
  4 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 19 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 30 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 15 10  1  0
 26 21  1  0
 37 32  1  0
 48 43  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  3 53  1  0
  3 54  1  0
  3 55  1  0
  4 56  1  0
  5 57  1  0
  9 58  1  0
  9 59  1  0
 11 60  1  0
 12 61  1  0
 13 62  1  0
 14 63  1  0
 18 64  1  0
 19 65  1  0
 20 66  1  0
 20 67  1  0
 22 68  1  0
 23 69  1  0
 24 70  1  0
 25 71  1  0
 26 72  1  0
 27 73  1  0
 28 74  1  0
 29 75  1  0
 29 76  1  0
 30 77  1  0
 31 78  1  0
 31 79  1  0
 33 80  1  0
 34 81  1  0
 35 82  1  0
 36 83  1  0
 37 84  1  0
 38 85  1  0
 42 86  1  0
 42 87  1  0
 44 88  1  0
 45 89  1  0
 46 90  1  0
 48 91  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0      25.340 -16.170   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.006 -16.940   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.673 -16.170   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.006 -18.480   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.673 -19.250   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      22.673 -20.790   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      21.339 -18.480   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      20.005 -19.250   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.005 -20.790   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.672 -21.560   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.672 -23.100   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.338 -23.870   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.004 -23.100   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.004 -21.560   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.338 -20.790   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.672 -18.480   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.338 -19.250   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.004 -18.480   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.004 -16.940   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.337 -16.940   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.670 -14.630   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      14.670 -19.250   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      13.337 -18.480   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      12.432 -17.234   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      12.003 -19.250   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      10.669 -18.480   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.336 -19.250   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.336 -20.790   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       8.002 -21.560   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       6.668 -20.790   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.668 -19.250   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      18.672 -16.940   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      25.340 -19.250   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      26.674 -18.480   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      26.674 -16.940   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      28.007 -19.250   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      29.341 -18.480   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      30.675 -19.250   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      32.008 -18.480   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      33.342 -19.250   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      33.342 -20.790   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      32.008 -21.560   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0      30.675 -20.790   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   38                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   16                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16    8   17   37                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   26                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   18   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   31                                                       
CONECT   37   16                                                            
CONECT   38    4   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   43                                                       
MASTER        0    0    0    0    0    0    0    0   48    0  102    0
END

COMPND    HMDB0244627
HETATM    1  C1  UNL     1       5.023   0.329   3.801  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.327  -0.542   2.811  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.160  -1.699   2.317  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.691   0.209   1.666  1.00  0.00           C  
HETATM    5  N1  UNL     1       4.621   0.955   0.945  1.00  0.00           N  
HETATM    6  C5  UNL     1       5.494   1.657   0.264  1.00  0.00           C  
HETATM    7  O1  UNL     1       5.517   2.086  -0.950  1.00  0.00           O  
HETATM    8  O2  UNL     1       6.678   2.067   0.982  1.00  0.00           O  
HETATM    9  C6  UNL     1       7.651   2.806   0.346  1.00  0.00           C  
HETATM   10  C7  UNL     1       7.185   4.083  -0.280  1.00  0.00           C  
HETATM   11  C8  UNL     1       7.558   4.354  -1.589  1.00  0.00           C  
HETATM   12  C9  UNL     1       7.204   5.480  -2.241  1.00  0.00           C  
HETATM   13  C10 UNL     1       6.418   6.410  -1.535  1.00  0.00           C  
HETATM   14  C11 UNL     1       6.068   6.114  -0.252  1.00  0.00           C  
HETATM   15  N2  UNL     1       6.442   4.971   0.375  1.00  0.00           N  
HETATM   16  C12 UNL     1       2.847  -0.767   0.882  1.00  0.00           C  
HETATM   17  O3  UNL     1       3.185  -0.982  -0.292  1.00  0.00           O  
HETATM   18  N3  UNL     1       1.734  -1.390   1.487  1.00  0.00           N  
HETATM   19  C13 UNL     1       0.874  -2.319   0.882  1.00  0.00           C  
HETATM   20  C14 UNL     1       1.581  -3.304  -0.050  1.00  0.00           C  
HETATM   21  C15 UNL     1       0.639  -4.260  -0.694  1.00  0.00           C  
HETATM   22  C16 UNL     1       0.242  -5.400  -0.057  1.00  0.00           C  
HETATM   23  C17 UNL     1      -0.625  -6.296  -0.700  1.00  0.00           C  
HETATM   24  C18 UNL     1      -1.079  -6.036  -1.974  1.00  0.00           C  
HETATM   25  C19 UNL     1      -0.677  -4.884  -2.619  1.00  0.00           C  
HETATM   26  C20 UNL     1       0.170  -4.015  -1.977  1.00  0.00           C  
HETATM   27  C21 UNL     1      -0.345  -1.811   0.199  1.00  0.00           C  
HETATM   28  O4  UNL     1      -0.083  -0.926  -0.810  1.00  0.00           O  
HETATM   29  C22 UNL     1      -1.477  -1.397   1.125  1.00  0.00           C  
HETATM   30  C23 UNL     1      -2.650  -0.938   0.306  1.00  0.00           C  
HETATM   31  C24 UNL     1      -3.070  -2.080  -0.648  1.00  0.00           C  
HETATM   32  C25 UNL     1      -4.223  -1.752  -1.480  1.00  0.00           C  
HETATM   33  C26 UNL     1      -5.487  -2.077  -1.101  1.00  0.00           C  
HETATM   34  C27 UNL     1      -6.628  -1.816  -1.864  1.00  0.00           C  
HETATM   35  C28 UNL     1      -6.454  -1.191  -3.074  1.00  0.00           C  
HETATM   36  C29 UNL     1      -5.189  -0.846  -3.495  1.00  0.00           C  
HETATM   37  C30 UNL     1      -4.092  -1.117  -2.718  1.00  0.00           C  
HETATM   38  N4  UNL     1      -3.819  -0.722   1.114  1.00  0.00           N  
HETATM   39  C31 UNL     1      -4.845   0.234   0.817  1.00  0.00           C  
HETATM   40  O5  UNL     1      -4.596   0.941  -0.294  1.00  0.00           O  
HETATM   41  O6  UNL     1      -5.981   0.523   1.457  1.00  0.00           O  
HETATM   42  C32 UNL     1      -6.966   1.439   1.125  1.00  0.00           C  
HETATM   43  C33 UNL     1      -6.586   2.843   1.026  1.00  0.00           C  
HETATM   44  C34 UNL     1      -6.513   3.597   2.185  1.00  0.00           C  
HETATM   45  C35 UNL     1      -6.166   4.910   2.042  1.00  0.00           C  
HETATM   46  C36 UNL     1      -5.887   5.527   0.847  1.00  0.00           C  
HETATM   47  N5  UNL     1      -5.981   4.716  -0.253  1.00  0.00           N  
HETATM   48  C37 UNL     1      -6.315   3.435  -0.173  1.00  0.00           C  
HETATM   49  H1  UNL     1       5.131  -0.135   4.793  1.00  0.00           H  
HETATM   50  H2  UNL     1       6.070   0.590   3.483  1.00  0.00           H  
HETATM   51  H3  UNL     1       4.407   1.254   3.982  1.00  0.00           H  
HETATM   52  H4  UNL     1       3.445  -0.995   3.386  1.00  0.00           H  
HETATM   53  H5  UNL     1       5.291  -2.423   3.165  1.00  0.00           H  
HETATM   54  H6  UNL     1       6.155  -1.417   1.979  1.00  0.00           H  
HETATM   55  H7  UNL     1       4.591  -2.268   1.532  1.00  0.00           H  
HETATM   56  H8  UNL     1       2.871   0.924   2.027  1.00  0.00           H  
HETATM   57  H9  UNL     1       3.728   0.995  -0.104  1.00  0.00           H  
HETATM   58  H10 UNL     1       8.372   3.156   1.162  1.00  0.00           H  
HETATM   59  H11 UNL     1       8.230   2.243  -0.394  1.00  0.00           H  
HETATM   60  H12 UNL     1       8.165   3.617  -2.107  1.00  0.00           H  
HETATM   61  H13 UNL     1       7.477   5.730  -3.270  1.00  0.00           H  
HETATM   62  H14 UNL     1       6.090   7.328  -1.986  1.00  0.00           H  
HETATM   63  H15 UNL     1       5.456   6.804   0.323  1.00  0.00           H  
HETATM   64  H16 UNL     1       1.557  -1.111   2.502  1.00  0.00           H  
HETATM   65  H17 UNL     1       0.472  -3.018   1.715  1.00  0.00           H  
HETATM   66  H18 UNL     1       2.341  -3.847   0.546  1.00  0.00           H  
HETATM   67  H19 UNL     1       2.114  -2.756  -0.835  1.00  0.00           H  
HETATM   68  H20 UNL     1       0.605  -5.589   0.939  1.00  0.00           H  
HETATM   69  H21 UNL     1      -0.939  -7.185  -0.216  1.00  0.00           H  
HETATM   70  H22 UNL     1      -1.765  -6.735  -2.483  1.00  0.00           H  
HETATM   71  H23 UNL     1      -1.054  -4.700  -3.645  1.00  0.00           H  
HETATM   72  H24 UNL     1       0.462  -3.129  -2.526  1.00  0.00           H  
HETATM   73  H25 UNL     1      -0.768  -2.736  -0.331  1.00  0.00           H  
HETATM   74  H26 UNL     1       0.325  -0.085  -0.553  1.00  0.00           H  
HETATM   75  H27 UNL     1      -1.670  -2.182   1.851  1.00  0.00           H  
HETATM   76  H28 UNL     1      -1.090  -0.488   1.666  1.00  0.00           H  
HETATM   77  H29 UNL     1      -2.404  -0.049  -0.251  1.00  0.00           H  
HETATM   78  H30 UNL     1      -2.228  -2.273  -1.389  1.00  0.00           H  
HETATM   79  H31 UNL     1      -3.238  -3.023  -0.122  1.00  0.00           H  
HETATM   80  H32 UNL     1      -5.678  -2.577  -0.140  1.00  0.00           H  
HETATM   81  H33 UNL     1      -7.578  -2.120  -1.456  1.00  0.00           H  
HETATM   82  H34 UNL     1      -7.304  -0.972  -3.700  1.00  0.00           H  
HETATM   83  H35 UNL     1      -5.019  -0.352  -4.443  1.00  0.00           H  
HETATM   84  H36 UNL     1      -3.126  -0.844  -3.062  1.00  0.00           H  
HETATM   85  H37 UNL     1      -3.991  -1.275   2.019  1.00  0.00           H  
HETATM   86  H38 UNL     1      -7.820   1.278   1.858  1.00  0.00           H  
HETATM   87  H39 UNL     1      -7.436   1.150   0.128  1.00  0.00           H  
HETATM   88  H40 UNL     1      -6.727   3.152   3.178  1.00  0.00           H  
HETATM   89  H41 UNL     1      -6.108   5.526   2.957  1.00  0.00           H  
HETATM   90  H42 UNL     1      -5.616   6.562   0.712  1.00  0.00           H  
HETATM   91  H43 UNL     1      -6.373   2.858  -1.102  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3    4   52
CONECT    3   53   54   55
CONECT    4    5   16   56
CONECT    5    6   57
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   58   59
CONECT   10   11   11   15
CONECT   11   12   60
CONECT   12   13   13   61
CONECT   13   14   62
CONECT   14   15   15   63
CONECT   16   17   17   18
CONECT   18   19   64
CONECT   19   20   27   65
CONECT   20   21   66   67
CONECT   21   22   22   26
CONECT   22   23   68
CONECT   23   24   24   69
CONECT   24   25   70
CONECT   25   26   26   71
CONECT   26   72
CONECT   27   28   29   73
CONECT   28   74
CONECT   29   30   75   76
CONECT   30   31   38   77
CONECT   31   32   78   79
CONECT   32   33   33   37
CONECT   33   34   80
CONECT   34   35   35   81
CONECT   35   36   82
CONECT   36   37   37   83
CONECT   37   84
CONECT   38   39   85
CONECT   39   40   40   41
CONECT   41   42
CONECT   42   43   86   87
CONECT   43   44   44   48
CONECT   44   45   88
CONECT   45   46   46   89
CONECT   46   47   90
CONECT   47   48   48
CONECT   48   91
END

HMDB0244627
     RDKit          3D
2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-diox...
 91 94  0  0  0  0  0  0  0  0999 V2000
    5.0226    0.3290    3.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3269   -0.5422    2.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1603   -1.6989    2.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6911    0.2087    1.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6206    0.9546    0.9447 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4945    1.6566    0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5168    2.0858   -0.9499 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6784    2.0674    0.9822 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6511    2.8059    0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1848    4.0834   -0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5579    4.3539   -1.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2045    5.4801   -2.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4184    6.4096   -1.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    6.1137   -0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4423    4.9706    0.3752 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8472   -0.7674    0.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1847   -0.9823   -0.2919 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7336   -1.3896    1.4872 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8745   -2.3191    0.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5809   -3.3045   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6394   -4.2597   -0.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2420   -5.3999   -0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6246   -6.2960   -0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0791   -6.0357   -1.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6769   -4.8842   -2.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1700   -4.0151   -1.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3451   -1.8106    0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0833   -0.9257   -0.8103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4774   -1.3970    1.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6496   -0.9381    0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0704   -2.0798   -0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2230   -1.7525   -1.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4871   -2.0766   -1.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6277   -1.8157   -1.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4539   -1.1907   -3.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1894   -0.8458   -3.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0922   -1.1169   -2.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8189   -0.7221    1.1144 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8452    0.2339    0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5962    0.9408   -0.2940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9806    0.5232    1.4575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9665    1.4391    1.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5861    2.8435    1.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5129    3.5968    2.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1658    4.9101    2.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8868    5.5266    0.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9815    4.7157   -0.2525 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3148    3.4351   -0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1309   -0.1348    4.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0701    0.5898    3.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4069    1.2536    3.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4449   -0.9951    3.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2905   -2.4230    3.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1555   -1.4172    1.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5910   -2.2681    1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8706    0.9236    2.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7284    0.9946   -0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3725    3.1563    1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2299    2.2430   -0.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1651    3.6170   -2.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4770    5.7304   -3.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0905    7.3283   -1.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4556    6.8039    0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5565   -1.1108    2.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717   -3.0177    1.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3412   -3.8473    0.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1135   -2.7564   -0.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6053   -5.5891    0.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9389   -7.1850   -0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7648   -6.7348   -2.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0542   -4.7003   -3.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4621   -3.1290   -2.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7682   -2.7356   -0.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3254   -0.0855   -0.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6701   -2.1815    1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0899   -0.4884    1.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4040   -0.0493   -0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2275   -2.2726   -1.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2377   -3.0226   -0.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6783   -2.5773   -0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5779   -2.1199   -1.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3038   -0.9718   -3.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0189   -0.3523   -4.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1264   -0.8442   -3.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9910   -1.2751    2.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8199    1.2780    1.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4356    1.1500    0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7268    3.1521    3.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1084    5.5259    2.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6161    6.5622    0.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3726    2.8579   -1.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
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  6  8  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-[3-Hydroxy-5-({hydroxy[(pyridin-3-yl)methoxy]methylidene}amino)-1,6-diphenylhexan-2-yl]-2-({hydroxy[(pyridin-2-yl)methoxy]methylidene}amino)-3-methylbutanimidate	HMDB

Chemical Formula

C₃₇H₄₃N₅O₆

Average Molecular Weight

653.78

Monoisotopic Molecular Weight

653.321334125

IUPAC Name

(pyridin-2-yl)methyl N-(1-{[3-hydroxy-1,6-diphenyl-5-({[(pyridin-3-yl)methoxy]carbonyl}amino)hexan-2-yl]carbamoyl}-2-methylpropyl)carbamate

Traditional Name

pyridin-2-ylmethyl N-{1-[(3-hydroxy-1,6-diphenyl-5-{[(pyridin-3-ylmethoxy)carbonyl]amino}hexan-2-yl)carbamoyl]-2-methylpropyl}carbamate

CAS Registry Number

Not Available

SMILES

CC(C)C(NC(=O)OCC1=CC=CC=N1)C(=O)NC(CC1=CC=CC=C1)C(O)CC(CC1=CC=CC=C1)NC(=O)OCC1=CN=CC=C1

InChI Identifier

InChI=1S/C37H43N5O6/c1-26(2)34(42-37(46)48-25-30-17-9-10-19-39-30)35(44)41-32(21-28-14-7-4-8-15-28)33(43)22-31(20-27-12-5-3-6-13-27)40-36(45)47-24-29-16-11-18-38-23-29/h3-19,23,26,31-34,43H,20-22,24-25H2,1-2H3,(H,40,45)(H,41,44)(H,42,46)

InChI Key

SSIBMWPFXYSVEK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as valine and derivatives. Valine and derivatives are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Valine and derivatives

Alternative Parents

Substituents

Valine or derivatives
Alpha-amino acid amide
Amphetamine or derivatives
Monocyclic benzene moiety
Fatty amide
N-acyl-amine
Fatty acyl
Pyridine
Benzenoid
Heteroaromatic compound
Carbamic acid ester
Carboxamide group
Secondary alcohol
Secondary carboxylic acid amide
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	3.12	ALOGPS
logP	4.48	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	13.06	ChemAxon
pKa (Strongest Basic)	4.77	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	151.77 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	179.59 m³·mol⁻¹	ChemAxon
Polarizability	70.54 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	233.096	30932474
DeepCCS	[M-H]-	231.272	30932474
DeepCCS	[M-2H]-	264.513	30932474
DeepCCS	[M+Na]+	238.73	30932474
AllCCS	[M+H]+	256.6	32859911
AllCCS	[M+H-H2O]+	255.9	32859911
AllCCS	[M+NH4]+	257.3	32859911
AllCCS	[M+Na]+	257.5	32859911
AllCCS	[M-H]-	232.8	32859911
AllCCS	[M+Na-2H]-	235.7	32859911
AllCCS	[M+HCOO]-	239.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-	CC(C)C(NC(=O)OCC1=CC=CC=N1)C(=O)NC(CC1=CC=CC=C1)C(O)CC(CC1=CC=CC=C1)NC(=O)OCC1=CN=CC=C1	5937.6	Standard polar	33892256
2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-	CC(C)C(NC(=O)OCC1=CC=CC=N1)C(=O)NC(CC1=CC=CC=C1)C(O)CC(CC1=CC=CC=C1)NC(=O)OCC1=CN=CC=C1	3708.2	Standard non polar	33892256
2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-	CC(C)C(NC(=O)OCC1=CC=CC=N1)C(=O)NC(CC1=CC=CC=C1)C(O)CC(CC1=CC=CC=C1)NC(=O)OCC1=CN=CC=C1	5059.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-,2TMS,isomer #1	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CC(CC1=CC=CC=C1)NC(=O)OCC1=CC=CN=C1)O[Si](C)(C)C)N(C(=O)OCC1=CC=CC=N1)[Si](C)(C)C	4990.7	Semi standard non polar	33892256
2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-,2TMS,isomer #1	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CC(CC1=CC=CC=C1)NC(=O)OCC1=CC=CN=C1)O[Si](C)(C)C)N(C(=O)OCC1=CC=CC=N1)[Si](C)(C)C	4287.0	Standard non polar	33892256
2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-,2TMS,isomer #1	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CC(CC1=CC=CC=C1)NC(=O)OCC1=CC=CN=C1)O[Si](C)(C)C)N(C(=O)OCC1=CC=CC=N1)[Si](C)(C)C	6442.8	Standard polar	33892256
2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-,2TMS,isomer #2	CC(C)C(NC(=O)OCC1=CC=CC=N1)C(=O)N(C(CC1=CC=CC=C1)C(CC(CC1=CC=CC=C1)NC(=O)OCC1=CC=CN=C1)O[Si](C)(C)C)[Si](C)(C)C	5021.1	Semi standard non polar	33892256
2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-,2TMS,isomer #2	CC(C)C(NC(=O)OCC1=CC=CC=N1)C(=O)N(C(CC1=CC=CC=C1)C(CC(CC1=CC=CC=C1)NC(=O)OCC1=CC=CN=C1)O[Si](C)(C)C)[Si](C)(C)C	4288.9	Standard non polar	33892256
2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-,2TMS,isomer #2	CC(C)C(NC(=O)OCC1=CC=CC=N1)C(=O)N(C(CC1=CC=CC=C1)C(CC(CC1=CC=CC=C1)NC(=O)OCC1=CC=CN=C1)O[Si](C)(C)C)[Si](C)(C)C	6475.3	Standard polar	33892256
2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-,2TMS,isomer #3	CC(C)C(NC(=O)OCC1=CC=CC=N1)C(=O)NC(CC1=CC=CC=C1)C(CC(CC1=CC=CC=C1)N(C(=O)OCC1=CC=CN=C1)[Si](C)(C)C)O[Si](C)(C)C	4946.5	Semi standard non polar	33892256
2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-,2TMS,isomer #3	CC(C)C(NC(=O)OCC1=CC=CC=N1)C(=O)NC(CC1=CC=CC=C1)C(CC(CC1=CC=CC=C1)N(C(=O)OCC1=CC=CN=C1)[Si](C)(C)C)O[Si](C)(C)C	4268.4	Standard non polar	33892256
2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-,2TMS,isomer #3	CC(C)C(NC(=O)OCC1=CC=CC=N1)C(=O)NC(CC1=CC=CC=C1)C(CC(CC1=CC=CC=C1)N(C(=O)OCC1=CC=CN=C1)[Si](C)(C)C)O[Si](C)(C)C	6528.5	Standard polar	33892256
2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-,2TMS,isomer #4	CC(C)C(C(=O)N(C(CC1=CC=CC=C1)C(O)CC(CC1=CC=CC=C1)NC(=O)OCC1=CC=CN=C1)[Si](C)(C)C)N(C(=O)OCC1=CC=CC=N1)[Si](C)(C)C	4897.9	Semi standard non polar	33892256
2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-,2TMS,isomer #4	CC(C)C(C(=O)N(C(CC1=CC=CC=C1)C(O)CC(CC1=CC=CC=C1)NC(=O)OCC1=CC=CN=C1)[Si](C)(C)C)N(C(=O)OCC1=CC=CC=N1)[Si](C)(C)C	4354.3	Standard non polar	33892256
2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-,2TMS,isomer #4	CC(C)C(C(=O)N(C(CC1=CC=CC=C1)C(O)CC(CC1=CC=CC=C1)NC(=O)OCC1=CC=CN=C1)[Si](C)(C)C)N(C(=O)OCC1=CC=CC=N1)[Si](C)(C)C	6552.1	Standard polar	33892256
2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-,2TMS,isomer #5	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(O)CC(CC1=CC=CC=C1)N(C(=O)OCC1=CC=CN=C1)[Si](C)(C)C)N(C(=O)OCC1=CC=CC=N1)[Si](C)(C)C	4880.8	Semi standard non polar	33892256
2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-,2TMS,isomer #5	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(O)CC(CC1=CC=CC=C1)N(C(=O)OCC1=CC=CN=C1)[Si](C)(C)C)N(C(=O)OCC1=CC=CC=N1)[Si](C)(C)C	4353.4	Standard non polar	33892256
2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-,2TMS,isomer #5	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(O)CC(CC1=CC=CC=C1)N(C(=O)OCC1=CC=CN=C1)[Si](C)(C)C)N(C(=O)OCC1=CC=CC=N1)[Si](C)(C)C	6596.5	Standard polar	33892256
2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-,2TMS,isomer #6	CC(C)C(NC(=O)OCC1=CC=CC=N1)C(=O)N(C(CC1=CC=CC=C1)C(O)CC(CC1=CC=CC=C1)N(C(=O)OCC1=CC=CN=C1)[Si](C)(C)C)[Si](C)(C)C	4889.8	Semi standard non polar	33892256
2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-,2TMS,isomer #6	CC(C)C(NC(=O)OCC1=CC=CC=N1)C(=O)N(C(CC1=CC=CC=C1)C(O)CC(CC1=CC=CC=C1)N(C(=O)OCC1=CC=CN=C1)[Si](C)(C)C)[Si](C)(C)C	4349.0	Standard non polar	33892256
2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-,2TMS,isomer #6	CC(C)C(NC(=O)OCC1=CC=CC=N1)C(=O)N(C(CC1=CC=CC=C1)C(O)CC(CC1=CC=CC=C1)N(C(=O)OCC1=CC=CN=C1)[Si](C)(C)C)[Si](C)(C)C	6624.2	Standard polar	33892256
2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-,3TMS,isomer #1	CC(C)C(C(=O)N(C(CC1=CC=CC=C1)C(CC(CC1=CC=CC=C1)NC(=O)OCC1=CC=CN=C1)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)OCC1=CC=CC=N1)[Si](C)(C)C	4911.7	Semi standard non polar	33892256
2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-,3TMS,isomer #1	CC(C)C(C(=O)N(C(CC1=CC=CC=C1)C(CC(CC1=CC=CC=C1)NC(=O)OCC1=CC=CN=C1)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)OCC1=CC=CC=N1)[Si](C)(C)C	4317.6	Standard non polar	33892256
2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-,3TMS,isomer #1	CC(C)C(C(=O)N(C(CC1=CC=CC=C1)C(CC(CC1=CC=CC=C1)NC(=O)OCC1=CC=CN=C1)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)OCC1=CC=CC=N1)[Si](C)(C)C	6123.7	Standard polar	33892256
2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-,3TMS,isomer #2	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CC(CC1=CC=CC=C1)N(C(=O)OCC1=CC=CN=C1)[Si](C)(C)C)O[Si](C)(C)C)N(C(=O)OCC1=CC=CC=N1)[Si](C)(C)C	4871.5	Semi standard non polar	33892256
2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-,3TMS,isomer #2	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CC(CC1=CC=CC=C1)N(C(=O)OCC1=CC=CN=C1)[Si](C)(C)C)O[Si](C)(C)C)N(C(=O)OCC1=CC=CC=N1)[Si](C)(C)C	4294.6	Standard non polar	33892256
2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-,3TMS,isomer #2	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CC(CC1=CC=CC=C1)N(C(=O)OCC1=CC=CN=C1)[Si](C)(C)C)O[Si](C)(C)C)N(C(=O)OCC1=CC=CC=N1)[Si](C)(C)C	6158.7	Standard polar	33892256
2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-,3TMS,isomer #3	CC(C)C(NC(=O)OCC1=CC=CC=N1)C(=O)N(C(CC1=CC=CC=C1)C(CC(CC1=CC=CC=C1)N(C(=O)OCC1=CC=CN=C1)[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	4891.0	Semi standard non polar	33892256
2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-,3TMS,isomer #3	CC(C)C(NC(=O)OCC1=CC=CC=N1)C(=O)N(C(CC1=CC=CC=C1)C(CC(CC1=CC=CC=C1)N(C(=O)OCC1=CC=CN=C1)[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	4301.9	Standard non polar	33892256
2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-,3TMS,isomer #3	CC(C)C(NC(=O)OCC1=CC=CC=N1)C(=O)N(C(CC1=CC=CC=C1)C(CC(CC1=CC=CC=C1)N(C(=O)OCC1=CC=CN=C1)[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	6195.7	Standard polar	33892256
2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-,3TMS,isomer #4	CC(C)C(C(=O)N(C(CC1=CC=CC=C1)C(O)CC(CC1=CC=CC=C1)N(C(=O)OCC1=CC=CN=C1)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)OCC1=CC=CC=N1)[Si](C)(C)C	4833.7	Semi standard non polar	33892256
2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-,3TMS,isomer #4	CC(C)C(C(=O)N(C(CC1=CC=CC=C1)C(O)CC(CC1=CC=CC=C1)N(C(=O)OCC1=CC=CN=C1)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)OCC1=CC=CC=N1)[Si](C)(C)C	4393.2	Standard non polar	33892256
2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-,3TMS,isomer #4	CC(C)C(C(=O)N(C(CC1=CC=CC=C1)C(O)CC(CC1=CC=CC=C1)N(C(=O)OCC1=CC=CN=C1)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)OCC1=CC=CC=N1)[Si](C)(C)C	6262.7	Standard polar	33892256
2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-,2TBDMS,isomer #1	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CC(CC1=CC=CC=C1)NC(=O)OCC1=CC=CN=C1)O[Si](C)(C)C(C)(C)C)N(C(=O)OCC1=CC=CC=N1)[Si](C)(C)C(C)(C)C	5358.6	Semi standard non polar	33892256
2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-,2TBDMS,isomer #1	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CC(CC1=CC=CC=C1)NC(=O)OCC1=CC=CN=C1)O[Si](C)(C)C(C)(C)C)N(C(=O)OCC1=CC=CC=N1)[Si](C)(C)C(C)(C)C	4625.0	Standard non polar	33892256
2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-,2TBDMS,isomer #1	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CC(CC1=CC=CC=C1)NC(=O)OCC1=CC=CN=C1)O[Si](C)(C)C(C)(C)C)N(C(=O)OCC1=CC=CC=N1)[Si](C)(C)C(C)(C)C	6363.7	Standard polar	33892256
2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-,2TBDMS,isomer #2	CC(C)C(NC(=O)OCC1=CC=CC=N1)C(=O)N(C(CC1=CC=CC=C1)C(CC(CC1=CC=CC=C1)NC(=O)OCC1=CC=CN=C1)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5391.8	Semi standard non polar	33892256
2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-,2TBDMS,isomer #2	CC(C)C(NC(=O)OCC1=CC=CC=N1)C(=O)N(C(CC1=CC=CC=C1)C(CC(CC1=CC=CC=C1)NC(=O)OCC1=CC=CN=C1)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4634.0	Standard non polar	33892256
2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-,2TBDMS,isomer #2	CC(C)C(NC(=O)OCC1=CC=CC=N1)C(=O)N(C(CC1=CC=CC=C1)C(CC(CC1=CC=CC=C1)NC(=O)OCC1=CC=CN=C1)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	6397.5	Standard polar	33892256
2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-,2TBDMS,isomer #3	CC(C)C(NC(=O)OCC1=CC=CC=N1)C(=O)NC(CC1=CC=CC=C1)C(CC(CC1=CC=CC=C1)N(C(=O)OCC1=CC=CN=C1)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	5323.3	Semi standard non polar	33892256
2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-,2TBDMS,isomer #3	CC(C)C(NC(=O)OCC1=CC=CC=N1)C(=O)NC(CC1=CC=CC=C1)C(CC(CC1=CC=CC=C1)N(C(=O)OCC1=CC=CN=C1)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4608.0	Standard non polar	33892256
2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-,2TBDMS,isomer #3	CC(C)C(NC(=O)OCC1=CC=CC=N1)C(=O)NC(CC1=CC=CC=C1)C(CC(CC1=CC=CC=C1)N(C(=O)OCC1=CC=CN=C1)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	6435.7	Standard polar	33892256
2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-,2TBDMS,isomer #4	CC(C)C(C(=O)N(C(CC1=CC=CC=C1)C(O)CC(CC1=CC=CC=C1)NC(=O)OCC1=CC=CN=C1)[Si](C)(C)C(C)(C)C)N(C(=O)OCC1=CC=CC=N1)[Si](C)(C)C(C)(C)C	5291.9	Semi standard non polar	33892256
2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-,2TBDMS,isomer #4	CC(C)C(C(=O)N(C(CC1=CC=CC=C1)C(O)CC(CC1=CC=CC=C1)NC(=O)OCC1=CC=CN=C1)[Si](C)(C)C(C)(C)C)N(C(=O)OCC1=CC=CC=N1)[Si](C)(C)C(C)(C)C	4686.6	Standard non polar	33892256
2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-,2TBDMS,isomer #4	CC(C)C(C(=O)N(C(CC1=CC=CC=C1)C(O)CC(CC1=CC=CC=C1)NC(=O)OCC1=CC=CN=C1)[Si](C)(C)C(C)(C)C)N(C(=O)OCC1=CC=CC=N1)[Si](C)(C)C(C)(C)C	6456.6	Standard polar	33892256
2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-,2TBDMS,isomer #5	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(O)CC(CC1=CC=CC=C1)N(C(=O)OCC1=CC=CN=C1)[Si](C)(C)C(C)(C)C)N(C(=O)OCC1=CC=CC=N1)[Si](C)(C)C(C)(C)C	5302.2	Semi standard non polar	33892256
2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-,2TBDMS,isomer #5	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(O)CC(CC1=CC=CC=C1)N(C(=O)OCC1=CC=CN=C1)[Si](C)(C)C(C)(C)C)N(C(=O)OCC1=CC=CC=N1)[Si](C)(C)C(C)(C)C	4681.5	Standard non polar	33892256
2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-,2TBDMS,isomer #5	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(O)CC(CC1=CC=CC=C1)N(C(=O)OCC1=CC=CN=C1)[Si](C)(C)C(C)(C)C)N(C(=O)OCC1=CC=CC=N1)[Si](C)(C)C(C)(C)C	6481.1	Standard polar	33892256
2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-,2TBDMS,isomer #6	CC(C)C(NC(=O)OCC1=CC=CC=N1)C(=O)N(C(CC1=CC=CC=C1)C(O)CC(CC1=CC=CC=C1)N(C(=O)OCC1=CC=CN=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5291.6	Semi standard non polar	33892256
2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-,2TBDMS,isomer #6	CC(C)C(NC(=O)OCC1=CC=CC=N1)C(=O)N(C(CC1=CC=CC=C1)C(O)CC(CC1=CC=CC=C1)N(C(=O)OCC1=CC=CN=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4682.6	Standard non polar	33892256
2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-,2TBDMS,isomer #6	CC(C)C(NC(=O)OCC1=CC=CC=N1)C(=O)N(C(CC1=CC=CC=C1)C(O)CC(CC1=CC=CC=C1)N(C(=O)OCC1=CC=CN=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	6511.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)- GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)- GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)- GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)- GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)- GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)- GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)- GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)- GC-MS (TBDMS_1_4) - 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 - 2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)- 10V, Positive-QTOF	splash10-1000-6660794000-bb776f1ba44a2ff63939	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)- 20V, Positive-QTOF	splash10-0f6x-9510320000-d9658aebc88430f2922f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)- 40V, Positive-QTOF	splash10-0006-9400000000-28df681f94367f359b1c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)- 10V, Negative-QTOF	splash10-000l-2300931000-713e61b371d8ae0a5464	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)- 20V, Negative-QTOF	splash10-0kdr-6602970000-628d59f51460fa8eef84	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)- 40V, Negative-QTOF	splash10-0a6r-8911210000-0e8a341b68032311004a	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

10633590

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21885674

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 2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)- (HMDB0244627)

MOL for HMDB0244627 (2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-)

3D MOL for HMDB0244627 (2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-)

3D SDF for HMDB0244627 (2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-)

3D-SDF for HMDB0244627 (2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-)

PDB for HMDB0244627 (2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-)

3D PDB for HMDB0244627 (2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-)

SMILES for HMDB0244627 (2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-)

INCHI for HMDB0244627 (2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-)

Structure for HMDB0244627 (2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-)

3D Structure for HMDB0244627 (2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra