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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:10:56 UTC

Update Date

2021-09-26 23:13:32 UTC

HMDB ID

HMDB0257277

Secondary Accession Numbers

None

Metabolite Identification

Common Name

{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid

Description

2-[(1-{2-[(4-carbamimidoylphenyl)formamido]propanoyl}piperidin-4-yl)oxy]acetic acid belongs to the class of organic compounds known as hippuric acids and derivatives. Hippuric acids and derivatives are compounds containing a hippuric acid or a derivative, with a structure characterized the presence of a benzoyl group linked to the N-terminal of a glycine. Based on a literature review very few articles have been published on 2-[(1-{2-[(4-carbamimidoylphenyl)formamido]propanoyl}piperidin-4-yl)oxy]acetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). {1-[2-(4-carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically {1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid 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


  Mrv1652309112120112D          

 27 28  0  0  0  0            999 V2000
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    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
  3  4  2  0  0  0  0
  3  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
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END

HMDB0257277
     RDKit          3D
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid
 51 52  0  0  0  0  0  0  0  0999 V2000
    0.3214   -0.8430   -2.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2797   -0.4055   -1.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6212   -0.6004   -0.6448 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3256    0.5277   -0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901    1.6751   -0.1533 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6865    0.4408    0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4021   -0.7298    0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7005   -0.7883    0.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3129    0.3640    1.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6571    0.3820    1.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3440   -0.6980    2.0494 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2119    1.6162    2.3905 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6179    1.5568    1.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3381    1.5772    0.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6935   -1.3125   -0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3470   -2.1525    0.3624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0543   -1.2077   -0.8580 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0813   -2.0784   -0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9504   -1.1695    0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5543   -0.0237   -0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8383   -0.3848   -0.6421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8326    0.2573    0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8324    1.7262   -0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9710    2.3224   -0.7106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8003    2.4928    0.6458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7075    0.5601   -1.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5721   -0.2658   -1.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5363   -1.4655   -2.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2384   -1.4431   -2.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3284    0.0859   -3.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0125    0.6528   -1.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0868   -1.5388   -0.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9458   -1.6408    0.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1937   -1.7492    1.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0504   -1.6501    1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5183    2.3764    1.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3211    1.7760    3.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812    2.4914    1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8464    2.5428    0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6639   -2.5444   -1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5919   -2.7864    0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3755   -0.8058    1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7899   -1.7619    0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7188    0.7736    0.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8451   -0.1699   -0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7340   -0.0077    1.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4642    2.0291    1.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3732    0.7360   -2.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3508    1.5892   -1.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8154   -0.7644   -2.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7380    0.4360   -2.0735 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  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  3
 10 12  1  0
  9 13  1  0
 13 14  2  0
  2 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 20 26  1  0
 26 27  1  0
 14  6  1  0
 27 17  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  7 33  1  0
  8 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 22 45  1  0
 22 46  1  0
 25 47  1  0
 26 48  1  0
 26 49  1  0
 27 50  1  0
 27 51  1  0
M  END


  Mrv1652309112120112D          

 27 28  0  0  0  0            999 V2000
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    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
  3  4  2  0  0  0  0
  3  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
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257277

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(NC(=O)C1=CC=C(C=C1)C(N)=N)C(=O)N1CCC(CC1)OCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H24N4O5/c1-11(21-17(25)13-4-2-12(3-5-13)16(19)20)18(26)22-8-6-14(7-9-22)27-10-15(23)24/h2-5,11,14H,6-10H2,1H3,(H3,19,20)(H,21,25)(H,23,24)

> <INCHI_KEY>
BHOGTSLQMNCJHA-UHFFFAOYSA-N

> <FORMULA>
C18H24N4O5

> <MOLECULAR_WEIGHT>
376.413

> <EXACT_MASS>
376.174669889

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
39.554121146416946

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1-{2-[(4-carbamimidoylphenyl)formamido]propanoyl}piperidin-4-yl)oxy]acetic acid

> <ALOGPS_LOGP>
0.07

> <JCHEM_LOGP>
-2.5507079259975276

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.82658022666578

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.394708524872146

> <JCHEM_PKA_STRONGEST_BASIC>
10.935513742670743

> <JCHEM_POLAR_SURFACE_AREA>
145.81

> <JCHEM_REFRACTIVITY>
108.4598

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1-{2-[(4-carbamimidoylphenyl)formamido]propanoyl}piperidin-4-yl)oxy]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257277
     RDKit          3D
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid
 51 52  0  0  0  0  0  0  0  0999 V2000
    0.3214   -0.8430   -2.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2797   -0.4055   -1.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6212   -0.6004   -0.6448 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3256    0.5277   -0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901    1.6751   -0.1533 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6865    0.4408    0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4021   -0.7298    0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7005   -0.7883    0.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3129    0.3640    1.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6571    0.3820    1.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3440   -0.6980    2.0494 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2119    1.6162    2.3905 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6179    1.5568    1.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3381    1.5772    0.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6935   -1.3125   -0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3470   -2.1525    0.3624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0543   -1.2077   -0.8580 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0813   -2.0784   -0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9504   -1.1695    0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5543   -0.0237   -0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8383   -0.3848   -0.6421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8326    0.2573    0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8324    1.7262   -0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9710    2.3224   -0.7106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8003    2.4928    0.6458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7075    0.5601   -1.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5721   -0.2658   -1.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5363   -1.4655   -2.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2384   -1.4431   -2.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3284    0.0859   -3.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0125    0.6528   -1.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0868   -1.5388   -0.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9458   -1.6408    0.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1937   -1.7492    1.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0504   -1.6501    1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5183    2.3764    1.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3211    1.7760    3.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812    2.4914    1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8464    2.5428    0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6639   -2.5444   -1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5919   -2.7864    0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3755   -0.8058    1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7899   -1.7619    0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7188    0.7736    0.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8451   -0.1699   -0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7340   -0.0077    1.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4642    2.0291    1.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3732    0.7360   -2.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3508    1.5892   -1.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8154   -0.7644   -2.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7380    0.4360   -2.0735 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  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  3
 10 12  1  0
  9 13  1  0
 13 14  2  0
  2 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 20 26  1  0
 26 27  1  0
 14  6  1  0
 27 17  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  7 33  1  0
  8 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 22 45  1  0
 22 46  1  0
 25 47  1  0
 26 48  1  0
 26 49  1  0
 27 50  1  0
 27 51  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  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       0.000  -4.620   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0       4.001  -5.390   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      12.003  -6.930   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      10.669  -9.240   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    8   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    2   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   22   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

COMPND    HMDB0257277
HETATM    1  C1  UNL     1       0.321  -0.843  -2.620  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.280  -0.406  -1.147  1.00  0.00           C  
HETATM    3  N1  UNL     1       1.621  -0.600  -0.645  1.00  0.00           N  
HETATM    4  C3  UNL     1       2.326   0.528  -0.152  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.790   1.675  -0.153  1.00  0.00           O  
HETATM    6  C4  UNL     1       3.687   0.441   0.379  1.00  0.00           C  
HETATM    7  C5  UNL     1       4.402  -0.730   0.465  1.00  0.00           C  
HETATM    8  C6  UNL     1       5.700  -0.788   0.975  1.00  0.00           C  
HETATM    9  C7  UNL     1       6.313   0.364   1.417  1.00  0.00           C  
HETATM   10  C8  UNL     1       7.657   0.382   1.958  1.00  0.00           C  
HETATM   11  N2  UNL     1       8.344  -0.698   2.049  1.00  0.00           N  
HETATM   12  N3  UNL     1       8.212   1.616   2.391  1.00  0.00           N  
HETATM   13  C9  UNL     1       5.618   1.557   1.342  1.00  0.00           C  
HETATM   14  C10 UNL     1       4.338   1.577   0.833  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.694  -1.312  -0.492  1.00  0.00           C  
HETATM   16  O2  UNL     1      -0.347  -2.152   0.362  1.00  0.00           O  
HETATM   17  N4  UNL     1      -2.054  -1.208  -0.858  1.00  0.00           N  
HETATM   18  C12 UNL     1      -3.081  -2.078  -0.262  1.00  0.00           C  
HETATM   19  C13 UNL     1      -3.950  -1.170   0.536  1.00  0.00           C  
HETATM   20  C14 UNL     1      -4.554  -0.024  -0.244  1.00  0.00           C  
HETATM   21  O3  UNL     1      -5.838  -0.385  -0.642  1.00  0.00           O  
HETATM   22  C15 UNL     1      -6.833   0.257   0.062  1.00  0.00           C  
HETATM   23  C16 UNL     1      -6.832   1.726  -0.030  1.00  0.00           C  
HETATM   24  O4  UNL     1      -5.971   2.322  -0.711  1.00  0.00           O  
HETATM   25  O5  UNL     1      -7.800   2.493   0.646  1.00  0.00           O  
HETATM   26  C17 UNL     1      -3.707   0.560  -1.302  1.00  0.00           C  
HETATM   27  C18 UNL     1      -2.572  -0.266  -1.816  1.00  0.00           C  
HETATM   28  H1  UNL     1      -0.536  -1.465  -2.896  1.00  0.00           H  
HETATM   29  H2  UNL     1       1.238  -1.443  -2.821  1.00  0.00           H  
HETATM   30  H3  UNL     1       0.328   0.086  -3.219  1.00  0.00           H  
HETATM   31  H4  UNL     1       0.012   0.653  -1.056  1.00  0.00           H  
HETATM   32  H5  UNL     1       2.087  -1.539  -0.633  1.00  0.00           H  
HETATM   33  H6  UNL     1       3.946  -1.641   0.127  1.00  0.00           H  
HETATM   34  H7  UNL     1       6.194  -1.749   1.008  1.00  0.00           H  
HETATM   35  H8  UNL     1       8.050  -1.650   1.770  1.00  0.00           H  
HETATM   36  H9  UNL     1       8.518   2.376   1.747  1.00  0.00           H  
HETATM   37  H10 UNL     1       8.321   1.776   3.414  1.00  0.00           H  
HETATM   38  H11 UNL     1       6.081   2.491   1.688  1.00  0.00           H  
HETATM   39  H12 UNL     1       3.846   2.543   0.802  1.00  0.00           H  
HETATM   40  H13 UNL     1      -3.664  -2.544  -1.075  1.00  0.00           H  
HETATM   41  H14 UNL     1      -2.592  -2.786   0.407  1.00  0.00           H  
HETATM   42  H15 UNL     1      -3.376  -0.806   1.417  1.00  0.00           H  
HETATM   43  H16 UNL     1      -4.790  -1.762   0.954  1.00  0.00           H  
HETATM   44  H17 UNL     1      -4.719   0.774   0.548  1.00  0.00           H  
HETATM   45  H18 UNL     1      -7.845  -0.170  -0.204  1.00  0.00           H  
HETATM   46  H19 UNL     1      -6.734  -0.008   1.159  1.00  0.00           H  
HETATM   47  H20 UNL     1      -8.464   2.029   1.263  1.00  0.00           H  
HETATM   48  H21 UNL     1      -4.373   0.736  -2.204  1.00  0.00           H  
HETATM   49  H22 UNL     1      -3.351   1.589  -1.037  1.00  0.00           H  
HETATM   50  H23 UNL     1      -2.815  -0.764  -2.793  1.00  0.00           H  
HETATM   51  H24 UNL     1      -1.738   0.436  -2.074  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   15   31
CONECT    3    4   32
CONECT    4    5    5    6
CONECT    6    7    7   14
CONECT    7    8   33
CONECT    8    9    9   34
CONECT    9   10   13
CONECT   10   11   11   12
CONECT   11   35
CONECT   12   36   37
CONECT   13   14   14   38
CONECT   14   39
CONECT   15   16   16   17
CONECT   17   18   27
CONECT   18   19   40   41
CONECT   19   20   42   43
CONECT   20   21   26   44
CONECT   21   22
CONECT   22   23   45   46
CONECT   23   24   24   25
CONECT   25   47
CONECT   26   27   48   49
CONECT   27   50   51
END

HMDB0257277
     RDKit          3D
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid
 51 52  0  0  0  0  0  0  0  0999 V2000
    0.3214   -0.8430   -2.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2797   -0.4055   -1.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6212   -0.6004   -0.6448 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3256    0.5277   -0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901    1.6751   -0.1533 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6865    0.4408    0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4021   -0.7298    0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7005   -0.7883    0.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3129    0.3640    1.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6571    0.3820    1.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3440   -0.6980    2.0494 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2119    1.6162    2.3905 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6179    1.5568    1.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3381    1.5772    0.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6935   -1.3125   -0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3470   -2.1525    0.3624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0543   -1.2077   -0.8580 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0813   -2.0784   -0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9504   -1.1695    0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5543   -0.0237   -0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8383   -0.3848   -0.6421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8326    0.2573    0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8324    1.7262   -0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9710    2.3224   -0.7106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8003    2.4928    0.6458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7075    0.5601   -1.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5721   -0.2658   -1.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5363   -1.4655   -2.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2384   -1.4431   -2.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3284    0.0859   -3.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0125    0.6528   -1.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0868   -1.5388   -0.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9458   -1.6408    0.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1937   -1.7492    1.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0504   -1.6501    1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5183    2.3764    1.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3211    1.7760    3.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812    2.4914    1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8464    2.5428    0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6639   -2.5444   -1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5919   -2.7864    0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3755   -0.8058    1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7899   -1.7619    0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7188    0.7736    0.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8451   -0.1699   -0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7340   -0.0077    1.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4642    2.0291    1.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3732    0.7360   -2.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3508    1.5892   -1.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8154   -0.7644   -2.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7380    0.4360   -2.0735 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  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  3
 10 12  1  0
  9 13  1  0
 13 14  2  0
  2 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 20 26  1  0
 26 27  1  0
 14  6  1  0
 27 17  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  7 33  1  0
  8 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 22 45  1  0
 22 46  1  0
 25 47  1  0
 26 48  1  0
 26 49  1  0
 27 50  1  0
 27 51  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-[(1-{2-[(4-carbamimidoylphenyl)formamido]propanoyl}piperidin-4-yl)oxy]acetate	Generator
{1-[2-(4-carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetate	Generator

Chemical Formula

C₁₈H₂₄N₄O₅

Average Molecular Weight

376.413

Monoisotopic Molecular Weight

376.174669889

IUPAC Name

2-[(1-{2-[(4-carbamimidoylphenyl)formamido]propanoyl}piperidin-4-yl)oxy]acetic acid

Traditional Name

[(1-{2-[(4-carbamimidoylphenyl)formamido]propanoyl}piperidin-4-yl)oxy]acetic acid

CAS Registry Number

Not Available

SMILES

CC(NC(=O)C1=CC=C(C=C1)C(N)=N)C(=O)N1CCC(CC1)OCC(O)=O

InChI Identifier

InChI=1S/C18H24N4O5/c1-11(21-17(25)13-4-2-12(3-5-13)16(19)20)18(26)22-8-6-14(7-9-22)27-10-15(23)24/h2-5,11,14H,6-10H2,1H3,(H3,19,20)(H,21,25)(H,23,24)

InChI Key

BHOGTSLQMNCJHA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hippuric acids and derivatives. Hippuric acids and derivatives are compounds containing a hippuric acid or a derivative, with a structure characterized the presence of a benzoyl group linked to the N-terminal of a glycine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Hippuric acids and derivatives

Alternative Parents

Substituents

Hippuric acid or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
N-acyl-piperidine
Benzoyl
Piperidine
Tertiary carboxylic acid amide
Carboxamide group
Secondary carboxylic acid amide
Carboximidamide
Amidine
Carboxylic acid amidine
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Azacycle
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organonitrogen compound
Organooxygen 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)

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	0.07	ALOGPS
logP	-2.6	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	3.39	ChemAxon
pKa (Strongest Basic)	10.94	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	145.81 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	108.46 m³·mol⁻¹	ChemAxon
Polarizability	39.55 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	188.202	30932474
DeepCCS	[M-H]-	185.844	30932474
DeepCCS	[M-2H]-	219.988	30932474
DeepCCS	[M+Na]+	195.215	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid	CC(NC(=O)C1=CC=C(C=C1)C(N)=N)C(=O)N1CCC(CC1)OCC(O)=O	4168.4	Standard polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid	CC(NC(=O)C1=CC=C(C=C1)C(N)=N)C(=O)N1CCC(CC1)OCC(O)=O	3061.4	Standard non polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid	CC(NC(=O)C1=CC=C(C=C1)C(N)=N)C(=O)N1CCC(CC1)OCC(O)=O	3827.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,2TMS,isomer #1	CC(NC(=O)C1=CC=C(C(=N)N[Si](C)(C)C)C=C1)C(=O)N1CCC(OCC(=O)O[Si](C)(C)C)CC1	3820.1	Semi standard non polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,2TMS,isomer #1	CC(NC(=O)C1=CC=C(C(=N)N[Si](C)(C)C)C=C1)C(=O)N1CCC(OCC(=O)O[Si](C)(C)C)CC1	3186.0	Standard non polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,2TMS,isomer #1	CC(NC(=O)C1=CC=C(C(=N)N[Si](C)(C)C)C=C1)C(=O)N1CCC(OCC(=O)O[Si](C)(C)C)CC1	4991.1	Standard polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,2TMS,isomer #2	CC(C(=O)N1CCC(OCC(=O)O[Si](C)(C)C)CC1)N(C(=O)C1=CC=C(C(=N)N)C=C1)[Si](C)(C)C	3563.5	Semi standard non polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,2TMS,isomer #2	CC(C(=O)N1CCC(OCC(=O)O[Si](C)(C)C)CC1)N(C(=O)C1=CC=C(C(=N)N)C=C1)[Si](C)(C)C	2992.9	Standard non polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,2TMS,isomer #2	CC(C(=O)N1CCC(OCC(=O)O[Si](C)(C)C)CC1)N(C(=O)C1=CC=C(C(=N)N)C=C1)[Si](C)(C)C	5140.1	Standard polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,2TMS,isomer #3	CC(NC(=O)C1=CC=C(C(N)=N[Si](C)(C)C)C=C1)C(=O)N1CCC(OCC(=O)O[Si](C)(C)C)CC1	3700.6	Semi standard non polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,2TMS,isomer #3	CC(NC(=O)C1=CC=C(C(N)=N[Si](C)(C)C)C=C1)C(=O)N1CCC(OCC(=O)O[Si](C)(C)C)CC1	3170.0	Standard non polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,2TMS,isomer #3	CC(NC(=O)C1=CC=C(C(N)=N[Si](C)(C)C)C=C1)C(=O)N1CCC(OCC(=O)O[Si](C)(C)C)CC1	5374.8	Standard polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,2TMS,isomer #4	CC(C(=O)N1CCC(OCC(=O)O)CC1)N(C(=O)C1=CC=C(C(=N)N[Si](C)(C)C)C=C1)[Si](C)(C)C	3706.8	Semi standard non polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,2TMS,isomer #4	CC(C(=O)N1CCC(OCC(=O)O)CC1)N(C(=O)C1=CC=C(C(=N)N[Si](C)(C)C)C=C1)[Si](C)(C)C	3128.2	Standard non polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,2TMS,isomer #4	CC(C(=O)N1CCC(OCC(=O)O)CC1)N(C(=O)C1=CC=C(C(=N)N[Si](C)(C)C)C=C1)[Si](C)(C)C	4857.4	Standard polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,2TMS,isomer #5	CC(NC(=O)C1=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C1)C(=O)N1CCC(OCC(=O)O)CC1	3736.2	Semi standard non polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,2TMS,isomer #5	CC(NC(=O)C1=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C1)C(=O)N1CCC(OCC(=O)O)CC1	3274.6	Standard non polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,2TMS,isomer #5	CC(NC(=O)C1=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C1)C(=O)N1CCC(OCC(=O)O)CC1	5064.2	Standard polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,2TMS,isomer #6	CC(NC(=O)C1=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C1)C(=O)N1CCC(OCC(=O)O)CC1	3909.6	Semi standard non polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,2TMS,isomer #6	CC(NC(=O)C1=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C1)C(=O)N1CCC(OCC(=O)O)CC1	3275.9	Standard non polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,2TMS,isomer #6	CC(NC(=O)C1=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C1)C(=O)N1CCC(OCC(=O)O)CC1	5101.7	Standard polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,2TMS,isomer #7	CC(C(=O)N1CCC(OCC(=O)O)CC1)N(C(=O)C1=CC=C(C(N)=N[Si](C)(C)C)C=C1)[Si](C)(C)C	3618.8	Semi standard non polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,2TMS,isomer #7	CC(C(=O)N1CCC(OCC(=O)O)CC1)N(C(=O)C1=CC=C(C(N)=N[Si](C)(C)C)C=C1)[Si](C)(C)C	3091.9	Standard non polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,2TMS,isomer #7	CC(C(=O)N1CCC(OCC(=O)O)CC1)N(C(=O)C1=CC=C(C(N)=N[Si](C)(C)C)C=C1)[Si](C)(C)C	5254.5	Standard polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,3TMS,isomer #1	CC(C(=O)N1CCC(OCC(=O)O[Si](C)(C)C)CC1)N(C(=O)C1=CC=C(C(=N)N[Si](C)(C)C)C=C1)[Si](C)(C)C	3644.6	Semi standard non polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,3TMS,isomer #1	CC(C(=O)N1CCC(OCC(=O)O[Si](C)(C)C)CC1)N(C(=O)C1=CC=C(C(=N)N[Si](C)(C)C)C=C1)[Si](C)(C)C	3128.0	Standard non polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,3TMS,isomer #1	CC(C(=O)N1CCC(OCC(=O)O[Si](C)(C)C)CC1)N(C(=O)C1=CC=C(C(=N)N[Si](C)(C)C)C=C1)[Si](C)(C)C	4473.5	Standard polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,3TMS,isomer #2	CC(NC(=O)C1=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C1)C(=O)N1CCC(OCC(=O)O[Si](C)(C)C)CC1	3705.0	Semi standard non polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,3TMS,isomer #2	CC(NC(=O)C1=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C1)C(=O)N1CCC(OCC(=O)O[Si](C)(C)C)CC1	3244.0	Standard non polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,3TMS,isomer #2	CC(NC(=O)C1=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C1)C(=O)N1CCC(OCC(=O)O[Si](C)(C)C)CC1	4672.0	Standard polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,3TMS,isomer #3	CC(NC(=O)C1=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C1)C(=O)N1CCC(OCC(=O)O[Si](C)(C)C)CC1	3829.1	Semi standard non polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,3TMS,isomer #3	CC(NC(=O)C1=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C1)C(=O)N1CCC(OCC(=O)O[Si](C)(C)C)CC1	3263.2	Standard non polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,3TMS,isomer #3	CC(NC(=O)C1=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C1)C(=O)N1CCC(OCC(=O)O[Si](C)(C)C)CC1	4705.3	Standard polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,3TMS,isomer #4	CC(C(=O)N1CCC(OCC(=O)O[Si](C)(C)C)CC1)N(C(=O)C1=CC=C(C(N)=N[Si](C)(C)C)C=C1)[Si](C)(C)C	3546.0	Semi standard non polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,3TMS,isomer #4	CC(C(=O)N1CCC(OCC(=O)O[Si](C)(C)C)CC1)N(C(=O)C1=CC=C(C(N)=N[Si](C)(C)C)C=C1)[Si](C)(C)C	3097.7	Standard non polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,3TMS,isomer #4	CC(C(=O)N1CCC(OCC(=O)O[Si](C)(C)C)CC1)N(C(=O)C1=CC=C(C(N)=N[Si](C)(C)C)C=C1)[Si](C)(C)C	5025.5	Standard polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,3TMS,isomer #5	CC(C(=O)N1CCC(OCC(=O)O)CC1)N(C(=O)C1=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C1)[Si](C)(C)C	3624.4	Semi standard non polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,3TMS,isomer #5	CC(C(=O)N1CCC(OCC(=O)O)CC1)N(C(=O)C1=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C1)[Si](C)(C)C	3196.7	Standard non polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,3TMS,isomer #5	CC(C(=O)N1CCC(OCC(=O)O)CC1)N(C(=O)C1=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C1)[Si](C)(C)C	4563.7	Standard polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,3TMS,isomer #6	CC(C(=O)N1CCC(OCC(=O)O)CC1)N(C(=O)C1=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	3743.4	Semi standard non polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,3TMS,isomer #6	CC(C(=O)N1CCC(OCC(=O)O)CC1)N(C(=O)C1=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	3208.4	Standard non polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,3TMS,isomer #6	CC(C(=O)N1CCC(OCC(=O)O)CC1)N(C(=O)C1=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	4615.3	Standard polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,3TMS,isomer #7	CC(NC(=O)C1=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1)C(=O)N1CCC(OCC(=O)O)CC1	3783.9	Semi standard non polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,3TMS,isomer #7	CC(NC(=O)C1=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1)C(=O)N1CCC(OCC(=O)O)CC1	3354.6	Standard non polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,3TMS,isomer #7	CC(NC(=O)C1=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1)C(=O)N1CCC(OCC(=O)O)CC1	4611.7	Standard polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,4TMS,isomer #1	CC(C(=O)N1CCC(OCC(=O)O[Si](C)(C)C)CC1)N(C(=O)C1=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C1)[Si](C)(C)C	3582.5	Semi standard non polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,4TMS,isomer #1	CC(C(=O)N1CCC(OCC(=O)O[Si](C)(C)C)CC1)N(C(=O)C1=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C1)[Si](C)(C)C	3196.9	Standard non polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,4TMS,isomer #1	CC(C(=O)N1CCC(OCC(=O)O[Si](C)(C)C)CC1)N(C(=O)C1=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C1)[Si](C)(C)C	4251.7	Standard polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,4TMS,isomer #2	CC(C(=O)N1CCC(OCC(=O)O[Si](C)(C)C)CC1)N(C(=O)C1=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	3664.3	Semi standard non polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,4TMS,isomer #2	CC(C(=O)N1CCC(OCC(=O)O[Si](C)(C)C)CC1)N(C(=O)C1=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	3206.7	Standard non polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,4TMS,isomer #2	CC(C(=O)N1CCC(OCC(=O)O[Si](C)(C)C)CC1)N(C(=O)C1=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	4282.1	Standard polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,4TMS,isomer #3	CC(NC(=O)C1=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1)C(=O)N1CCC(OCC(=O)O[Si](C)(C)C)CC1	3710.0	Semi standard non polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,4TMS,isomer #3	CC(NC(=O)C1=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1)C(=O)N1CCC(OCC(=O)O[Si](C)(C)C)CC1	3318.6	Standard non polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,4TMS,isomer #3	CC(NC(=O)C1=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1)C(=O)N1CCC(OCC(=O)O[Si](C)(C)C)CC1	4270.6	Standard polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,4TMS,isomer #4	CC(C(=O)N1CCC(OCC(=O)O)CC1)N(C(=O)C1=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	3648.8	Semi standard non polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,4TMS,isomer #4	CC(C(=O)N1CCC(OCC(=O)O)CC1)N(C(=O)C1=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	3270.1	Standard non polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,4TMS,isomer #4	CC(C(=O)N1CCC(OCC(=O)O)CC1)N(C(=O)C1=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	4200.8	Standard polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,5TMS,isomer #1	CC(C(=O)N1CCC(OCC(=O)O[Si](C)(C)C)CC1)N(C(=O)C1=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	3611.2	Semi standard non polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,5TMS,isomer #1	CC(C(=O)N1CCC(OCC(=O)O[Si](C)(C)C)CC1)N(C(=O)C1=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	3280.6	Standard non polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,5TMS,isomer #1	CC(C(=O)N1CCC(OCC(=O)O[Si](C)(C)C)CC1)N(C(=O)C1=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	3888.3	Standard polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,2TBDMS,isomer #1	CC(NC(=O)C1=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C1)C(=O)N1CCC(OCC(=O)O[Si](C)(C)C(C)(C)C)CC1	4303.2	Semi standard non polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,2TBDMS,isomer #1	CC(NC(=O)C1=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C1)C(=O)N1CCC(OCC(=O)O[Si](C)(C)C(C)(C)C)CC1	3539.9	Standard non polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,2TBDMS,isomer #1	CC(NC(=O)C1=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C1)C(=O)N1CCC(OCC(=O)O[Si](C)(C)C(C)(C)C)CC1	4816.7	Standard polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,2TBDMS,isomer #2	CC(C(=O)N1CCC(OCC(=O)O[Si](C)(C)C(C)(C)C)CC1)N(C(=O)C1=CC=C(C(=N)N)C=C1)[Si](C)(C)C(C)(C)C	4096.1	Semi standard non polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,2TBDMS,isomer #2	CC(C(=O)N1CCC(OCC(=O)O[Si](C)(C)C(C)(C)C)CC1)N(C(=O)C1=CC=C(C(=N)N)C=C1)[Si](C)(C)C(C)(C)C	3350.4	Standard non polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,2TBDMS,isomer #2	CC(C(=O)N1CCC(OCC(=O)O[Si](C)(C)C(C)(C)C)CC1)N(C(=O)C1=CC=C(C(=N)N)C=C1)[Si](C)(C)C(C)(C)C	5019.0	Standard polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,2TBDMS,isomer #3	CC(NC(=O)C1=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C1)C(=O)N1CCC(OCC(=O)O[Si](C)(C)C(C)(C)C)CC1	4185.1	Semi standard non polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,2TBDMS,isomer #3	CC(NC(=O)C1=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C1)C(=O)N1CCC(OCC(=O)O[Si](C)(C)C(C)(C)C)CC1	3525.4	Standard non polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,2TBDMS,isomer #3	CC(NC(=O)C1=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C1)C(=O)N1CCC(OCC(=O)O[Si](C)(C)C(C)(C)C)CC1	5234.7	Standard polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,2TBDMS,isomer #4	CC(C(=O)N1CCC(OCC(=O)O)CC1)N(C(=O)C1=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4231.2	Semi standard non polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,2TBDMS,isomer #4	CC(C(=O)N1CCC(OCC(=O)O)CC1)N(C(=O)C1=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3473.2	Standard non polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,2TBDMS,isomer #4	CC(C(=O)N1CCC(OCC(=O)O)CC1)N(C(=O)C1=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4741.0	Standard polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,2TBDMS,isomer #5	CC(NC(=O)C1=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C1)C(=O)N1CCC(OCC(=O)O)CC1	4198.6	Semi standard non polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,2TBDMS,isomer #5	CC(NC(=O)C1=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C1)C(=O)N1CCC(OCC(=O)O)CC1	3614.2	Standard non polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,2TBDMS,isomer #5	CC(NC(=O)C1=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C1)C(=O)N1CCC(OCC(=O)O)CC1	4862.2	Standard polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,2TBDMS,isomer #6	CC(NC(=O)C1=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C(=O)N1CCC(OCC(=O)O)CC1	4313.6	Semi standard non polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,2TBDMS,isomer #6	CC(NC(=O)C1=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C(=O)N1CCC(OCC(=O)O)CC1	3616.0	Standard non polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,2TBDMS,isomer #6	CC(NC(=O)C1=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C(=O)N1CCC(OCC(=O)O)CC1	4904.4	Standard polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,2TBDMS,isomer #7	CC(C(=O)N1CCC(OCC(=O)O)CC1)N(C(=O)C1=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4132.3	Semi standard non polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,2TBDMS,isomer #7	CC(C(=O)N1CCC(OCC(=O)O)CC1)N(C(=O)C1=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3447.8	Standard non polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,2TBDMS,isomer #7	CC(C(=O)N1CCC(OCC(=O)O)CC1)N(C(=O)C1=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	5147.3	Standard polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,3TBDMS,isomer #1	CC(C(=O)N1CCC(OCC(=O)O[Si](C)(C)C(C)(C)C)CC1)N(C(=O)C1=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4347.7	Semi standard non polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,3TBDMS,isomer #1	CC(C(=O)N1CCC(OCC(=O)O[Si](C)(C)C(C)(C)C)CC1)N(C(=O)C1=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3624.3	Standard non polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,3TBDMS,isomer #1	CC(C(=O)N1CCC(OCC(=O)O[Si](C)(C)C(C)(C)C)CC1)N(C(=O)C1=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4471.4	Standard polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,3TBDMS,isomer #2	CC(NC(=O)C1=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C1)C(=O)N1CCC(OCC(=O)O[Si](C)(C)C(C)(C)C)CC1	4356.5	Semi standard non polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,3TBDMS,isomer #2	CC(NC(=O)C1=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C1)C(=O)N1CCC(OCC(=O)O[Si](C)(C)C(C)(C)C)CC1	3732.6	Standard non polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,3TBDMS,isomer #2	CC(NC(=O)C1=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C1)C(=O)N1CCC(OCC(=O)O[Si](C)(C)C(C)(C)C)CC1	4580.3	Standard polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,3TBDMS,isomer #3	CC(NC(=O)C1=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C(=O)N1CCC(OCC(=O)O[Si](C)(C)C(C)(C)C)CC1	4479.8	Semi standard non polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,3TBDMS,isomer #3	CC(NC(=O)C1=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C(=O)N1CCC(OCC(=O)O[Si](C)(C)C(C)(C)C)CC1	3740.5	Standard non polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,3TBDMS,isomer #3	CC(NC(=O)C1=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C(=O)N1CCC(OCC(=O)O[Si](C)(C)C(C)(C)C)CC1	4599.6	Standard polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,3TBDMS,isomer #4	CC(C(=O)N1CCC(OCC(=O)O[Si](C)(C)C(C)(C)C)CC1)N(C(=O)C1=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4225.0	Semi standard non polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,3TBDMS,isomer #4	CC(C(=O)N1CCC(OCC(=O)O[Si](C)(C)C(C)(C)C)CC1)N(C(=O)C1=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3595.1	Standard non polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,3TBDMS,isomer #4	CC(C(=O)N1CCC(OCC(=O)O[Si](C)(C)C(C)(C)C)CC1)N(C(=O)C1=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4958.8	Standard polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,3TBDMS,isomer #5	CC(C(=O)N1CCC(OCC(=O)O)CC1)N(C(=O)C1=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4297.3	Semi standard non polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,3TBDMS,isomer #5	CC(C(=O)N1CCC(OCC(=O)O)CC1)N(C(=O)C1=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3673.7	Standard non polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,3TBDMS,isomer #5	CC(C(=O)N1CCC(OCC(=O)O)CC1)N(C(=O)C1=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4538.0	Standard polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,3TBDMS,isomer #6	CC(C(=O)N1CCC(OCC(=O)O)CC1)N(C(=O)C1=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4410.6	Semi standard non polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,3TBDMS,isomer #6	CC(C(=O)N1CCC(OCC(=O)O)CC1)N(C(=O)C1=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3683.4	Standard non polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,3TBDMS,isomer #6	CC(C(=O)N1CCC(OCC(=O)O)CC1)N(C(=O)C1=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4551.1	Standard polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,3TBDMS,isomer #7	CC(NC(=O)C1=CC=C(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C(=O)N1CCC(OCC(=O)O)CC1	4423.1	Semi standard non polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,3TBDMS,isomer #7	CC(NC(=O)C1=CC=C(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C(=O)N1CCC(OCC(=O)O)CC1	3817.2	Standard non polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,3TBDMS,isomer #7	CC(NC(=O)C1=CC=C(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C(=O)N1CCC(OCC(=O)O)CC1	4529.6	Standard polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,4TBDMS,isomer #1	CC(C(=O)N1CCC(OCC(=O)O[Si](C)(C)C(C)(C)C)CC1)N(C(=O)C1=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4374.2	Semi standard non polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,4TBDMS,isomer #1	CC(C(=O)N1CCC(OCC(=O)O[Si](C)(C)C(C)(C)C)CC1)N(C(=O)C1=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3814.7	Standard non polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,4TBDMS,isomer #1	CC(C(=O)N1CCC(OCC(=O)O[Si](C)(C)C(C)(C)C)CC1)N(C(=O)C1=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4337.9	Standard polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,4TBDMS,isomer #2	CC(C(=O)N1CCC(OCC(=O)O[Si](C)(C)C(C)(C)C)CC1)N(C(=O)C1=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4460.7	Semi standard non polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,4TBDMS,isomer #2	CC(C(=O)N1CCC(OCC(=O)O[Si](C)(C)C(C)(C)C)CC1)N(C(=O)C1=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3825.5	Standard non polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,4TBDMS,isomer #2	CC(C(=O)N1CCC(OCC(=O)O[Si](C)(C)C(C)(C)C)CC1)N(C(=O)C1=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4292.1	Standard polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,4TBDMS,isomer #3	CC(NC(=O)C1=CC=C(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C(=O)N1CCC(OCC(=O)O[Si](C)(C)C(C)(C)C)CC1	4520.1	Semi standard non polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,4TBDMS,isomer #3	CC(NC(=O)C1=CC=C(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C(=O)N1CCC(OCC(=O)O[Si](C)(C)C(C)(C)C)CC1	3928.0	Standard non polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,4TBDMS,isomer #3	CC(NC(=O)C1=CC=C(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C(=O)N1CCC(OCC(=O)O[Si](C)(C)C(C)(C)C)CC1	4317.8	Standard polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,4TBDMS,isomer #4	CC(C(=O)N1CCC(OCC(=O)O)CC1)N(C(=O)C1=CC=C(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4460.5	Semi standard non polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,4TBDMS,isomer #4	CC(C(=O)N1CCC(OCC(=O)O)CC1)N(C(=O)C1=CC=C(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3876.9	Standard non polar	33892256
{1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid,4TBDMS,isomer #4	CC(C(=O)N1CCC(OCC(=O)O)CC1)N(C(=O)C1=CC=C(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4274.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - {1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9722000000-475bba70ff9154967c87	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - {1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - {1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - {1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - {1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - {1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - {1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - {1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - {1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - {1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12007072

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for {1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid (HMDB0257277)

MOL for HMDB0257277 ({1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid)

3D MOL for HMDB0257277 ({1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid)

3D SDF for HMDB0257277 ({1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid)

3D-SDF for HMDB0257277 ({1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid)

PDB for HMDB0257277 ({1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid)

3D PDB for HMDB0257277 ({1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid)

SMILES for HMDB0257277 ({1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid)

INCHI for HMDB0257277 ({1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid)

Structure for HMDB0257277 ({1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid)

3D Structure for HMDB0257277 ({1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra