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 21:56:49 UTC

Update Date

2021-09-26 23:16:55 UTC

HMDB ID

HMDB0259392

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-(1-((4-Carboxycyclohexyl)carbamoyl)cyclopentyl)-2-(2-methoxyethoxymethyl)propanoic acid 5-indanyl ester

Description

3-(1-((4-Carboxycyclohexyl)carbamoyl)cyclopentyl)-2-(2-methoxyethoxymethyl)propanoic acid 5-indanyl ester, also known as candoxatril, belongs to the class of organic compounds known as indanes. Indanes are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring. Based on a literature review very few articles have been published on 3-(1-((4-Carboxycyclohexyl)carbamoyl)cyclopentyl)-2-(2-methoxyethoxymethyl)propanoic acid 5-indanyl ester. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-(1-((4-carboxycyclohexyl)carbamoyl)cyclopentyl)-2-(2-methoxyethoxymethyl)propanoic acid 5-indanyl ester is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-(1-((4-Carboxycyclohexyl)carbamoyl)cyclopentyl)-2-(2-methoxyethoxymethyl)propanoic acid 5-indanyl ester is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112123572D          

 37 40  0  0  0  0            999 V2000
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0433   -3.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7578   -3.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5863   -4.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7658   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9453   -3.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -2.2914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1248   -3.1313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6399   -2.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8194   -2.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3345   -1.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6701   -1.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4905   -1.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9755   -1.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1851   -0.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5207    0.2921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3647   -0.5478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0727   -6.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5577   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0727   -5.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 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  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  7 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
 36 37  2  0  0  0  0
 29 37  1  0  0  0  0
M  END

HMDB0259392
     RDKit          3D
3-(1-((4-Carboxycyclohexyl)carbamoyl)cyclopentyl)-2-(2-methoxyethoxymethyl)pr...
 78 81  0  0  0  0  0  0  0  0999 V2000
   -3.4558    6.9554    1.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0192    5.6783    1.7687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2319    4.9387    0.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8880    3.5980    0.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2057    2.7578   -0.1370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9353    2.4765    0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3177    1.5204   -0.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0457    1.2190   -0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9279    0.3471   -1.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2378    0.2762   -0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2472    0.6469    0.8121 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4324   -0.1887   -0.9597 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6846   -0.2587   -0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7079    0.6077   -0.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9890    0.5537   -0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5117   -0.7987    0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4258   -0.7419    1.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6430    0.3468    1.9165 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0784   -1.8648    1.8291 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4916   -1.8538    0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1936   -1.6772   -0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1482    0.8713   -2.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1540   -0.2865   -3.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9867   -1.5235   -2.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4894   -1.0647   -1.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2792    0.3882   -0.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9029    0.0467   -1.8604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5606   -0.3669    0.3354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4285   -1.4195    0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9241   -2.6916    0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7236   -3.8196    0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0671   -3.7116    0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5531   -2.4481    0.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7638   -1.3163    0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0064   -2.5992    1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3871   -3.9495    0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1173   -4.7360    0.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3784    7.4969    1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4650    6.8974    2.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1100    7.5370    2.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1664    5.4532   -0.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2311    4.8553    1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8885    3.8027    0.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1053    3.1228    1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3238    3.3896    0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9263    1.9229    1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3718    2.1184   -1.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0026    0.7841    0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6301    2.1799   -0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4429   -0.4848   -1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4961    0.1007    0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3486    1.6745   -0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8331    0.2768   -1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7538    1.1329   -0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8368    1.1411    0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1605   -1.1230   -0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7935   -2.8139    1.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2999   -2.0030    1.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282   -2.8325    0.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4328   -2.3275    0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2888   -1.9462   -1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0668    1.5063   -2.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2752    1.5338   -2.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1472   -0.3526   -3.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3351   -0.2173   -4.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9189   -2.1321   -2.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1853   -2.1802   -3.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9553   -1.7423   -0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5967   -1.2318   -1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8959   -2.8393   -0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3257   -4.8099    0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1547   -0.3238    0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1695   -2.6075    2.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6146   -1.8361    0.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1795   -4.3777    1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7438   -3.9070   -0.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0744   -5.2249    1.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0325   -5.5248   -0.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
  9 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  7 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 25  9  1  0
 34 29  1  0
 21 13  1  0
 37 32  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
 12 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  0
 25 69  1  0
 30 70  1  0
 31 71  1  0
 34 72  1  0
 35 73  1  0
 35 74  1  0
 36 75  1  0
 36 76  1  0
 37 77  1  0
 37 78  1  0
M  END


  Mrv1652309112123572D          

 37 40  0  0  0  0            999 V2000
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0433   -3.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7578   -3.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5863   -4.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7658   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9453   -3.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -2.2914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1248   -3.1313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6399   -2.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8194   -2.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3345   -1.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6701   -1.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4905   -1.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9755   -1.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1851   -0.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5207    0.2921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3647   -0.5478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0727   -6.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5577   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0727   -5.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 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  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  7 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
 36 37  2  0  0  0  0
 29 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259392

> <DATABASE_NAME>
hmdb

> <SMILES>
COCCOCC(CC1(CCCC1)C(=O)NC1CCC(CC1)C(O)=O)C(=O)OC1=CC2=C(CCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H41NO7/c1-35-15-16-36-19-23(27(33)37-25-12-9-20-5-4-6-22(20)17-25)18-29(13-2-3-14-29)28(34)30-24-10-7-21(8-11-24)26(31)32/h9,12,17,21,23-24H,2-8,10-11,13-16,18-19H2,1H3,(H,30,34)(H,31,32)

> <INCHI_KEY>
ZTWZVMIYIIVABD-UHFFFAOYSA-N

> <FORMULA>
C29H41NO7

> <MOLECULAR_WEIGHT>
515.647

> <EXACT_MASS>
515.288302664

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
56.888698074334

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{1-[3-(2,3-dihydro-1H-inden-5-yloxy)-2-[(2-methoxyethoxy)methyl]-3-oxopropyl]cyclopentaneamido}cyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
4.679150365000001

> <ALOGPS_LOGS>
-5.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.236390919723494

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.285086431485332

> <JCHEM_PKA_STRONGEST_BASIC>
0.4841554683710784

> <JCHEM_POLAR_SURFACE_AREA>
111.16000000000001

> <JCHEM_REFRACTIVITY>
138.15809999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
candoxatril

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259392
     RDKit          3D
3-(1-((4-Carboxycyclohexyl)carbamoyl)cyclopentyl)-2-(2-methoxyethoxymethyl)pr...
 78 81  0  0  0  0  0  0  0  0999 V2000
   -3.4558    6.9554    1.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0192    5.6783    1.7687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2319    4.9387    0.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8880    3.5980    0.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2057    2.7578   -0.1370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9353    2.4765    0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3177    1.5204   -0.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0457    1.2190   -0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9279    0.3471   -1.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2378    0.2762   -0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2472    0.6469    0.8121 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4324   -0.1887   -0.9597 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6846   -0.2587   -0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7079    0.6077   -0.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9890    0.5537   -0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5117   -0.7987    0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4258   -0.7419    1.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6430    0.3468    1.9165 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0784   -1.8648    1.8291 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4916   -1.8538    0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1936   -1.6772   -0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1482    0.8713   -2.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1540   -0.2865   -3.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9867   -1.5235   -2.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4894   -1.0647   -1.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2792    0.3882   -0.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9029    0.0467   -1.8604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5606   -0.3669    0.3354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4285   -1.4195    0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9241   -2.6916    0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7236   -3.8196    0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0671   -3.7116    0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5531   -2.4481    0.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7638   -1.3163    0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0064   -2.5992    1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3871   -3.9495    0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1173   -4.7360    0.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3784    7.4969    1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4650    6.8974    2.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1100    7.5370    2.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1664    5.4532   -0.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2311    4.8553    1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8885    3.8027    0.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1053    3.1228    1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3238    3.3896    0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9263    1.9229    1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3718    2.1184   -1.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0026    0.7841    0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6301    2.1799   -0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4429   -0.4848   -1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4961    0.1007    0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3486    1.6745   -0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8331    0.2768   -1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7538    1.1329   -0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8368    1.1411    0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1605   -1.1230   -0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7935   -2.8139    1.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2999   -2.0030    1.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282   -2.8325    0.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4328   -2.3275    0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2888   -1.9462   -1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0668    1.5063   -2.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2752    1.5338   -2.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1472   -0.3526   -3.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3351   -0.2173   -4.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9189   -2.1321   -2.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1853   -2.1802   -3.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9553   -1.7423   -0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5967   -1.2318   -1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8959   -2.8393   -0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3257   -4.8099    0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1547   -0.3238    0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1695   -2.6075    2.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6146   -1.8361    0.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1795   -4.3777    1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7438   -3.9070   -0.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0744   -5.2249    1.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0325   -5.5248   -0.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
  9 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  7 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 25  9  1  0
 34 29  1  0
 21 13  1  0
 37 32  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
 12 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  0
 25 69  1  0
 30 70  1  0
 31 71  1  0
 34 72  1  0
 35 73  1  0
 35 74  1  0
 36 75  1  0
 36 76  1  0
 37 77  1  0
 37 78  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.148  -5.900   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.481  -6.670   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.161  -8.176   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.629  -8.337   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.098  -5.684   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      11.724  -4.277   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0       9.566  -5.845   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       8.661  -4.599   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.130  -4.760   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.224  -3.514   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.851  -2.107   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.382  -1.946   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.288  -3.192   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.946  -0.862   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.572   0.545   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.414  -1.023   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      12.003 -11.550   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      13.337  -9.240   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.802 -12.026   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      19.708 -10.780   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.802  -9.534   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   26                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   13   14                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    9                                                       
CONECT   14    9   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26    7   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   37                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   35                                                  
CONECT   32   31   33   36                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   31                                                       
CONECT   36   32   37                                                       
CONECT   37   36   29                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

COMPND    HMDB0259392
HETATM    1  C1  UNL     1      -3.456   6.955   1.993  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.019   5.678   1.769  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.232   4.939   0.901  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.888   3.598   0.709  1.00  0.00           C  
HETATM    5  O2  UNL     1      -3.206   2.758  -0.137  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.935   2.477   0.298  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.318   1.520  -0.772  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.046   1.219  -0.306  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.928   0.347  -1.133  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.238   0.276  -0.378  1.00  0.00           C  
HETATM   11  O3  UNL     1       2.247   0.647   0.812  1.00  0.00           O  
HETATM   12  N1  UNL     1       3.432  -0.189  -0.960  1.00  0.00           N  
HETATM   13  C9  UNL     1       4.685  -0.259  -0.217  1.00  0.00           C  
HETATM   14  C10 UNL     1       5.708   0.608  -0.889  1.00  0.00           C  
HETATM   15  C11 UNL     1       6.989   0.554  -0.106  1.00  0.00           C  
HETATM   16  C12 UNL     1       7.512  -0.799   0.159  1.00  0.00           C  
HETATM   17  C13 UNL     1       8.426  -0.742   1.329  1.00  0.00           C  
HETATM   18  O4  UNL     1       8.643   0.347   1.917  1.00  0.00           O  
HETATM   19  O5  UNL     1       9.078  -1.865   1.829  1.00  0.00           O  
HETATM   20  C14 UNL     1       6.492  -1.854   0.437  1.00  0.00           C  
HETATM   21  C15 UNL     1       5.194  -1.677  -0.267  1.00  0.00           C  
HETATM   22  C16 UNL     1       1.148   0.871  -2.513  1.00  0.00           C  
HETATM   23  C17 UNL     1       1.154  -0.286  -3.448  1.00  0.00           C  
HETATM   24  C18 UNL     1       0.987  -1.523  -2.641  1.00  0.00           C  
HETATM   25  C19 UNL     1       0.489  -1.065  -1.302  1.00  0.00           C  
HETATM   26  C20 UNL     1      -2.279   0.388  -0.796  1.00  0.00           C  
HETATM   27  O6  UNL     1      -2.903   0.047  -1.860  1.00  0.00           O  
HETATM   28  O7  UNL     1      -2.561  -0.367   0.335  1.00  0.00           O  
HETATM   29  C21 UNL     1      -3.429  -1.419   0.405  1.00  0.00           C  
HETATM   30  C22 UNL     1      -2.924  -2.692   0.154  1.00  0.00           C  
HETATM   31  C23 UNL     1      -3.724  -3.820   0.201  1.00  0.00           C  
HETATM   32  C24 UNL     1      -5.067  -3.712   0.502  1.00  0.00           C  
HETATM   33  C25 UNL     1      -5.553  -2.448   0.748  1.00  0.00           C  
HETATM   34  C26 UNL     1      -4.764  -1.316   0.704  1.00  0.00           C  
HETATM   35  C27 UNL     1      -7.006  -2.599   1.045  1.00  0.00           C  
HETATM   36  C28 UNL     1      -7.387  -3.950   0.521  1.00  0.00           C  
HETATM   37  C29 UNL     1      -6.117  -4.736   0.615  1.00  0.00           C  
HETATM   38  H1  UNL     1      -3.378   7.497   1.026  1.00  0.00           H  
HETATM   39  H2  UNL     1      -2.465   6.897   2.441  1.00  0.00           H  
HETATM   40  H3  UNL     1      -4.110   7.537   2.667  1.00  0.00           H  
HETATM   41  H4  UNL     1      -3.166   5.453  -0.065  1.00  0.00           H  
HETATM   42  H5  UNL     1      -2.231   4.855   1.371  1.00  0.00           H  
HETATM   43  H6  UNL     1      -4.888   3.803   0.237  1.00  0.00           H  
HETATM   44  H7  UNL     1      -4.105   3.123   1.693  1.00  0.00           H  
HETATM   45  H8  UNL     1      -1.324   3.390   0.282  1.00  0.00           H  
HETATM   46  H9  UNL     1      -1.926   1.923   1.236  1.00  0.00           H  
HETATM   47  H10 UNL     1      -1.372   2.118  -1.702  1.00  0.00           H  
HETATM   48  H11 UNL     1      -0.003   0.784   0.721  1.00  0.00           H  
HETATM   49  H12 UNL     1       0.630   2.180  -0.152  1.00  0.00           H  
HETATM   50  H13 UNL     1       3.443  -0.485  -1.945  1.00  0.00           H  
HETATM   51  H14 UNL     1       4.496   0.101   0.807  1.00  0.00           H  
HETATM   52  H15 UNL     1       5.349   1.675  -0.849  1.00  0.00           H  
HETATM   53  H16 UNL     1       5.833   0.277  -1.931  1.00  0.00           H  
HETATM   54  H17 UNL     1       7.754   1.133  -0.688  1.00  0.00           H  
HETATM   55  H18 UNL     1       6.837   1.141   0.829  1.00  0.00           H  
HETATM   56  H19 UNL     1       8.161  -1.123  -0.708  1.00  0.00           H  
HETATM   57  H20 UNL     1       8.794  -2.814   1.609  1.00  0.00           H  
HETATM   58  H21 UNL     1       6.300  -2.003   1.526  1.00  0.00           H  
HETATM   59  H22 UNL     1       6.928  -2.833   0.091  1.00  0.00           H  
HETATM   60  H23 UNL     1       4.433  -2.328   0.207  1.00  0.00           H  
HETATM   61  H24 UNL     1       5.289  -1.946  -1.347  1.00  0.00           H  
HETATM   62  H25 UNL     1       2.067   1.506  -2.567  1.00  0.00           H  
HETATM   63  H26 UNL     1       0.275   1.534  -2.786  1.00  0.00           H  
HETATM   64  H27 UNL     1       2.147  -0.353  -3.959  1.00  0.00           H  
HETATM   65  H28 UNL     1       0.335  -0.217  -4.217  1.00  0.00           H  
HETATM   66  H29 UNL     1       1.919  -2.132  -2.565  1.00  0.00           H  
HETATM   67  H30 UNL     1       0.185  -2.180  -3.102  1.00  0.00           H  
HETATM   68  H31 UNL     1       0.955  -1.742  -0.518  1.00  0.00           H  
HETATM   69  H32 UNL     1      -0.597  -1.232  -1.297  1.00  0.00           H  
HETATM   70  H33 UNL     1      -1.896  -2.839  -0.084  1.00  0.00           H  
HETATM   71  H34 UNL     1      -3.326  -4.810   0.005  1.00  0.00           H  
HETATM   72  H35 UNL     1      -5.155  -0.324   0.898  1.00  0.00           H  
HETATM   73  H36 UNL     1      -7.169  -2.608   2.151  1.00  0.00           H  
HETATM   74  H37 UNL     1      -7.615  -1.836   0.538  1.00  0.00           H  
HETATM   75  H38 UNL     1      -8.180  -4.378   1.169  1.00  0.00           H  
HETATM   76  H39 UNL     1      -7.744  -3.907  -0.522  1.00  0.00           H  
HETATM   77  H40 UNL     1      -6.074  -5.225   1.627  1.00  0.00           H  
HETATM   78  H41 UNL     1      -6.032  -5.525  -0.170  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3
CONECT    3    4   41   42
CONECT    4    5   43   44
CONECT    5    6
CONECT    6    7   45   46
CONECT    7    8   26   47
CONECT    8    9   48   49
CONECT    9   10   22   25
CONECT   10   11   11   12
CONECT   12   13   50
CONECT   13   14   21   51
CONECT   14   15   52   53
CONECT   15   16   54   55
CONECT   16   17   20   56
CONECT   17   18   18   19
CONECT   19   57
CONECT   20   21   58   59
CONECT   21   60   61
CONECT   22   23   62   63
CONECT   23   24   64   65
CONECT   24   25   66   67
CONECT   25   68   69
CONECT   26   27   27   28
CONECT   28   29
CONECT   29   30   30   34
CONECT   30   31   70
CONECT   31   32   32   71
CONECT   32   33   37
CONECT   33   34   34   35
CONECT   34   72
CONECT   35   36   73   74
CONECT   36   37   75   76
CONECT   37   77   78
END

HMDB0259392
     RDKit          3D
3-(1-((4-Carboxycyclohexyl)carbamoyl)cyclopentyl)-2-(2-methoxyethoxymethyl)pr...
 78 81  0  0  0  0  0  0  0  0999 V2000
   -3.4558    6.9554    1.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0192    5.6783    1.7687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2319    4.9387    0.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8880    3.5980    0.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2057    2.7578   -0.1370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9353    2.4765    0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3177    1.5204   -0.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0457    1.2190   -0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9279    0.3471   -1.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2378    0.2762   -0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2472    0.6469    0.8121 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4324   -0.1887   -0.9597 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6846   -0.2587   -0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7079    0.6077   -0.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9890    0.5537   -0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5117   -0.7987    0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4258   -0.7419    1.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6430    0.3468    1.9165 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0784   -1.8648    1.8291 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4916   -1.8538    0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1936   -1.6772   -0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1482    0.8713   -2.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1540   -0.2865   -3.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9867   -1.5235   -2.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4894   -1.0647   -1.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2792    0.3882   -0.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9029    0.0467   -1.8604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5606   -0.3669    0.3354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4285   -1.4195    0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9241   -2.6916    0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7236   -3.8196    0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0671   -3.7116    0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5531   -2.4481    0.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7638   -1.3163    0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0064   -2.5992    1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3871   -3.9495    0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1173   -4.7360    0.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3784    7.4969    1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4650    6.8974    2.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1100    7.5370    2.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1664    5.4532   -0.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2311    4.8553    1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8885    3.8027    0.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1053    3.1228    1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3238    3.3896    0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9263    1.9229    1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3718    2.1184   -1.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0026    0.7841    0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6301    2.1799   -0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4429   -0.4848   -1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4961    0.1007    0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3486    1.6745   -0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8331    0.2768   -1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7538    1.1329   -0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8368    1.1411    0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1605   -1.1230   -0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7935   -2.8139    1.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2999   -2.0030    1.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282   -2.8325    0.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4328   -2.3275    0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2888   -1.9462   -1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0668    1.5063   -2.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2752    1.5338   -2.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1472   -0.3526   -3.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3351   -0.2173   -4.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9189   -2.1321   -2.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1853   -2.1802   -3.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9553   -1.7423   -0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5967   -1.2318   -1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8959   -2.8393   -0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3257   -4.8099    0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1547   -0.3238    0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1695   -2.6075    2.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6146   -1.8361    0.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1795   -4.3777    1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7438   -3.9070   -0.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0744   -5.2249    1.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0325   -5.5248   -0.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
  9 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  7 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 25  9  1  0
 34 29  1  0
 21 13  1  0
 37 32  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
 12 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  0
 25 69  1  0
 30 70  1  0
 31 71  1  0
 34 72  1  0
 35 73  1  0
 35 74  1  0
 36 75  1  0
 36 76  1  0
 37 77  1  0
 37 78  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(1-((4-Carboxycyclohexyl)carbamoyl)cyclopentyl)-2-(2-methoxyethoxymethyl)propanoate 5-indanyl ester	Generator
4-[({1-[3-(2,3-dihydro-1H-inden-5-yloxy)-2-[(2-methoxyethoxy)methyl]-3-oxopropyl]cyclopentyl}(hydroxy)methylidene)amino]cyclohexane-1-carboxylate	HMDB
Candoxatril	HMDB

Chemical Formula

C₂₉H₄₁NO₇

Average Molecular Weight

515.647

Monoisotopic Molecular Weight

515.288302664

IUPAC Name

4-{1-[3-(2,3-dihydro-1H-inden-5-yloxy)-2-[(2-methoxyethoxy)methyl]-3-oxopropyl]cyclopentaneamido}cyclohexane-1-carboxylic acid

Traditional Name

candoxatril

CAS Registry Number

Not Available

SMILES

COCCOCC(CC1(CCCC1)C(=O)NC1CCC(CC1)C(O)=O)C(=O)OC1=CC2=C(CCC2)C=C1

InChI Identifier

InChI=1S/C29H41NO7/c1-35-15-16-36-19-23(27(33)37-25-12-9-20-5-4-6-22(20)17-25)18-29(13-2-3-14-29)28(34)30-24-10-7-21(8-11-24)26(31)32/h9,12,17,21,23-24H,2-8,10-11,13-16,18-19H2,1H3,(H,30,34)(H,31,32)

InChI Key

ZTWZVMIYIIVABD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indanes. Indanes are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Indanes

Sub Class

Not Available

Direct Parent

Indanes

Alternative Parents

Substituents

Indane
Fatty acid ester
Fatty acyl
Fatty amide
Dicarboxylic acid or derivatives
Secondary carboxylic acid amide
Carboxylic acid ester
Carboxamide group
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	3.55	ALOGPS
logP	4.68	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	4.29	ChemAxon
pKa (Strongest Basic)	0.48	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	111.16 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	138.16 m³·mol⁻¹	ChemAxon
Polarizability	56.89 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]+	220.121	30932474
DeepCCS	[M-H]-	217.71	30932474
DeepCCS	[M-2H]-	251.074	30932474
DeepCCS	[M+Na]+	227.437	30932474
AllCCS	[M+H]+	219.8	32859911
AllCCS	[M+H-H2O]+	218.6	32859911
AllCCS	[M+NH4]+	220.9	32859911
AllCCS	[M+Na]+	221.3	32859911
AllCCS	[M-H]-	203.4	32859911
AllCCS	[M+Na-2H]-	205.3	32859911
AllCCS	[M+HCOO]-	207.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter)). Predicted by Afia on May 17, 2022.	6.98 minutes	32390414
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter)). Predicted by Afia on May 17, 2022.	7.8 minutes	32390414
Predicted by Siyang on May 30, 2022	18.3396 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.3 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3345.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	260.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	248.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	183.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	392.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	734.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	746.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	117.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1730.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	710.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1923.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	469.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	479.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	248.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	195.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	10.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-(1-((4-Carboxycyclohexyl)carbamoyl)cyclopentyl)-2-(2-methoxyethoxymethyl)propanoic acid 5-indanyl ester	COCCOCC(CC1(CCCC1)C(=O)NC1CCC(CC1)C(O)=O)C(=O)OC1=CC2=C(CCC2)C=C1	4392.9	Standard polar	33892256
3-(1-((4-Carboxycyclohexyl)carbamoyl)cyclopentyl)-2-(2-methoxyethoxymethyl)propanoic acid 5-indanyl ester	COCCOCC(CC1(CCCC1)C(=O)NC1CCC(CC1)C(O)=O)C(=O)OC1=CC2=C(CCC2)C=C1	3937.9	Standard non polar	33892256
3-(1-((4-Carboxycyclohexyl)carbamoyl)cyclopentyl)-2-(2-methoxyethoxymethyl)propanoic acid 5-indanyl ester	COCCOCC(CC1(CCCC1)C(=O)NC1CCC(CC1)C(O)=O)C(=O)OC1=CC2=C(CCC2)C=C1	3869.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-(1-((4-Carboxycyclohexyl)carbamoyl)cyclopentyl)-2-(2-methoxyethoxymethyl)propanoic acid 5-indanyl ester,2TMS,isomer #1	COCCOCC(CC1(C(=O)N(C2CCC(C(=O)O[Si](C)(C)C)CC2)[Si](C)(C)C)CCCC1)C(=O)OC1=CC=C2CCCC2=C1	3980.2	Semi standard non polar	33892256
3-(1-((4-Carboxycyclohexyl)carbamoyl)cyclopentyl)-2-(2-methoxyethoxymethyl)propanoic acid 5-indanyl ester,2TMS,isomer #1	COCCOCC(CC1(C(=O)N(C2CCC(C(=O)O[Si](C)(C)C)CC2)[Si](C)(C)C)CCCC1)C(=O)OC1=CC=C2CCCC2=C1	3732.3	Standard non polar	33892256
3-(1-((4-Carboxycyclohexyl)carbamoyl)cyclopentyl)-2-(2-methoxyethoxymethyl)propanoic acid 5-indanyl ester,2TMS,isomer #1	COCCOCC(CC1(C(=O)N(C2CCC(C(=O)O[Si](C)(C)C)CC2)[Si](C)(C)C)CCCC1)C(=O)OC1=CC=C2CCCC2=C1	4683.9	Standard polar	33892256
3-(1-((4-Carboxycyclohexyl)carbamoyl)cyclopentyl)-2-(2-methoxyethoxymethyl)propanoic acid 5-indanyl ester,2TBDMS,isomer #1	COCCOCC(CC1(C(=O)N(C2CCC(C(=O)O[Si](C)(C)C(C)(C)C)CC2)[Si](C)(C)C(C)(C)C)CCCC1)C(=O)OC1=CC=C2CCCC2=C1	4423.6	Semi standard non polar	33892256
3-(1-((4-Carboxycyclohexyl)carbamoyl)cyclopentyl)-2-(2-methoxyethoxymethyl)propanoic acid 5-indanyl ester,2TBDMS,isomer #1	COCCOCC(CC1(C(=O)N(C2CCC(C(=O)O[Si](C)(C)C(C)(C)C)CC2)[Si](C)(C)C(C)(C)C)CCCC1)C(=O)OC1=CC=C2CCCC2=C1	4111.4	Standard non polar	33892256
3-(1-((4-Carboxycyclohexyl)carbamoyl)cyclopentyl)-2-(2-methoxyethoxymethyl)propanoic acid 5-indanyl ester,2TBDMS,isomer #1	COCCOCC(CC1(C(=O)N(C2CCC(C(=O)O[Si](C)(C)C(C)(C)C)CC2)[Si](C)(C)C(C)(C)C)CCCC1)C(=O)OC1=CC=C2CCCC2=C1	4790.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(1-((4-Carboxycyclohexyl)carbamoyl)cyclopentyl)-2-(2-methoxyethoxymethyl)propanoic acid 5-indanyl ester GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(1-((4-Carboxycyclohexyl)carbamoyl)cyclopentyl)-2-(2-methoxyethoxymethyl)propanoic acid 5-indanyl ester GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(1-((4-Carboxycyclohexyl)carbamoyl)cyclopentyl)-2-(2-methoxyethoxymethyl)propanoic acid 5-indanyl ester GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(1-((4-Carboxycyclohexyl)carbamoyl)cyclopentyl)-2-(2-methoxyethoxymethyl)propanoic acid 5-indanyl ester GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

108916

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122116

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 3-(1-((4-Carboxycyclohexyl)carbamoyl)cyclopentyl)-2-(2-methoxyethoxymethyl)propanoic acid 5-indanyl ester (HMDB0259392)

MOL for HMDB0259392 (3-(1-((4-Carboxycyclohexyl)carbamoyl)cyclopentyl)-2-(2-methoxyethoxymethyl)propanoic acid 5-indanyl ester)

3D MOL for HMDB0259392 (3-(1-((4-Carboxycyclohexyl)carbamoyl)cyclopentyl)-2-(2-methoxyethoxymethyl)propanoic acid 5-indanyl ester)

3D SDF for HMDB0259392 (3-(1-((4-Carboxycyclohexyl)carbamoyl)cyclopentyl)-2-(2-methoxyethoxymethyl)propanoic acid 5-indanyl ester)

3D-SDF for HMDB0259392 (3-(1-((4-Carboxycyclohexyl)carbamoyl)cyclopentyl)-2-(2-methoxyethoxymethyl)propanoic acid 5-indanyl ester)

PDB for HMDB0259392 (3-(1-((4-Carboxycyclohexyl)carbamoyl)cyclopentyl)-2-(2-methoxyethoxymethyl)propanoic acid 5-indanyl ester)

3D PDB for HMDB0259392 (3-(1-((4-Carboxycyclohexyl)carbamoyl)cyclopentyl)-2-(2-methoxyethoxymethyl)propanoic acid 5-indanyl ester)

SMILES for HMDB0259392 (3-(1-((4-Carboxycyclohexyl)carbamoyl)cyclopentyl)-2-(2-methoxyethoxymethyl)propanoic acid 5-indanyl ester)

INCHI for HMDB0259392 (3-(1-((4-Carboxycyclohexyl)carbamoyl)cyclopentyl)-2-(2-methoxyethoxymethyl)propanoic acid 5-indanyl ester)

Structure for HMDB0259392 (3-(1-((4-Carboxycyclohexyl)carbamoyl)cyclopentyl)-2-(2-methoxyethoxymethyl)propanoic acid 5-indanyl ester)

3D Structure for HMDB0259392 (3-(1-((4-Carboxycyclohexyl)carbamoyl)cyclopentyl)-2-(2-methoxyethoxymethyl)propanoic acid 5-indanyl ester)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra