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 18:11:00 UTC

Update Date

2021-09-26 23:13:32 UTC

HMDB ID

HMDB0257278

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid

Description

2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic 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-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-[1-[(2s)-2-[[4-[(e)-n'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic 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          

 28 29  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
    5.7158   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 O   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
  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
 26 27  1  4  0  0  0
 25 28  1  0  0  0  0
M  END

HMDB0257278
     RDKit          3D
2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperid...
 52 53  0  0  0  0  0  0  0  0999 V2000
   -0.3904   -0.2649    2.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0846   -0.6117    0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4502   -0.1368    0.4439 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4793   -1.0647    0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1620   -2.2952    0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8586   -0.6666   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7976   -1.6522   -0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1097   -1.2962   -0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5640    0.0212   -0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9682    0.3117   -0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8306   -0.7810   -0.8880 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4587   -0.5647 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9793    2.6698   -0.3347 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5885    0.9470   -0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2650    0.6296    0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7821    0.0960   -0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2296    0.9811   -1.0856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1667   -0.1690   -0.5185 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8800   -1.1660    0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0789   -0.5099    0.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8921    0.2482   -0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2413    0.0080    0.0039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9922    1.1303    0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4292    0.7865    0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3071    1.6416    0.6488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8421   -0.5119    0.1505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3485    0.0535   -1.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9265    0.5869   -1.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3025    0.3431    2.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3974    0.3306    2.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5555   -1.1668    2.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0679   -1.7003    0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6545    0.8712    0.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4719   -2.6956   -0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8149   -2.0947   -0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0782   -0.9964   -1.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1965   -1.3429   -0.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3565    3.3792    0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8491    1.9799   -0.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5646    1.4216    0.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2303   -1.5940    1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2326   -1.9453   -0.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6477   -1.2960    1.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6621    0.1546    1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7488    1.3481    0.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7171    1.6035    1.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8595    1.8529   -0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7940   -0.8771   -0.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9216    0.7432   -2.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4148   -0.9824   -1.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4802    0.5773   -2.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0028    1.6423   -1.0921 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  1  0
 10 12  2  3
 12 13  1  0
  9 14  1  0
 14 15  2  0
  2 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 21 27  1  0
 27 28  1  0
 15  6  1  0
 28 18  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  7 34  1  0
  8 35  1  0
 11 36  1  0
 11 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 23 46  1  0
 23 47  1  0
 26 48  1  0
 27 49  1  0
 27 50  1  0
 28 51  1  0
 28 52  1  0
M  END


  Mrv1652309112120112D          

 28 29  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
    5.7158   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 O   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
  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
 26 27  1  4  0  0  0
 25 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257278

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(NC(=O)C1=CC=C(C=C1)C(N)=NO)C(=O)N1CCC(CC1)OCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H24N4O6/c1-11(18(26)22-8-6-14(7-9-22)28-10-15(23)24)20-17(25)13-4-2-12(3-5-13)16(19)21-27/h2-5,11,14,27H,6-10H2,1H3,(H2,19,21)(H,20,25)(H,23,24)

> <INCHI_KEY>
IGVCMKIDNIJWLV-UHFFFAOYSA-N

> <FORMULA>
C18H24N4O6

> <MOLECULAR_WEIGHT>
392.412

> <EXACT_MASS>
392.169584509

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
40.65725116795896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.02

> <JCHEM_LOGP>
-2.1059077737027154

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.050410391523194

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.360549014669946

> <JCHEM_PKA_STRONGEST_BASIC>
4.515947972833437

> <JCHEM_POLAR_SURFACE_AREA>
154.55

> <JCHEM_REFRACTIVITY>
99.8095

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.64e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257278
     RDKit          3D
2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperid...
 52 53  0  0  0  0  0  0  0  0999 V2000
   -0.3904   -0.2649    2.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0846   -0.6117    0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4502   -0.1368    0.4439 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4793   -1.0647    0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1620   -2.2952    0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8586   -0.6666   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7976   -1.6522   -0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1097   -1.2962   -0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5640    0.0212   -0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9682    0.3117   -0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8306   -0.7810   -0.8880 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4587   -0.5647 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9793    2.6698   -0.3347 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5885    0.9470   -0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2650    0.6296    0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7821    0.0960   -0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2296    0.9811   -1.0856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1667   -0.1690   -0.5185 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8800   -1.1660    0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0789   -0.5099    0.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8921    0.2482   -0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2413    0.0080    0.0039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9922    1.1303    0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4292    0.7865    0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3071    1.6416    0.6488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8421   -0.5119    0.1505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3485    0.0535   -1.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9265    0.5869   -1.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3025    0.3431    2.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3974    0.3306    2.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5555   -1.1668    2.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0679   -1.7003    0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6545    0.8712    0.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4719   -2.6956   -0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8149   -2.0947   -0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0782   -0.9964   -1.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1965   -1.3429   -0.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3565    3.3792    0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8491    1.9799   -0.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5646    1.4216    0.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2303   -1.5940    1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2326   -1.9453   -0.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6477   -1.2960    1.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6621    0.1546    1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7488    1.3481    0.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7171    1.6035    1.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8595    1.8529   -0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7940   -0.8771   -0.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9216    0.7432   -2.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4148   -0.9824   -1.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4802    0.5773   -2.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0028    1.6423   -1.0921 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  1  0
 10 12  2  3
 12 13  1  0
  9 14  1  0
 14 15  2  0
  2 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 21 27  1  0
 27 28  1  0
 15  6  1  0
 28 18  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  7 34  1  0
  8 35  1  0
 11 36  1  0
 11 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 23 46  1  0
 23 47  1  0
 26 48  1  0
 27 49  1  0
 27 50  1  0
 28 51  1  0
 28 52  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      10.669  -9.240   0.000  0.00  0.00           N+0
HETATM   27  O   UNK     0      12.003 -10.010   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0      12.003  -6.930   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   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

COMPND    HMDB0257278
HETATM    1  C1  UNL     1      -0.390  -0.265   2.038  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.085  -0.612   0.622  1.00  0.00           C  
HETATM    3  N1  UNL     1       1.450  -0.137   0.444  1.00  0.00           N  
HETATM    4  C3  UNL     1       2.479  -1.065   0.167  1.00  0.00           C  
HETATM    5  O1  UNL     1       2.162  -2.295   0.083  1.00  0.00           O  
HETATM    6  C4  UNL     1       3.859  -0.667  -0.023  1.00  0.00           C  
HETATM    7  C5  UNL     1       4.798  -1.652  -0.300  1.00  0.00           C  
HETATM    8  C6  UNL     1       6.110  -1.296  -0.482  1.00  0.00           C  
HETATM    9  C7  UNL     1       6.564   0.021  -0.405  1.00  0.00           C  
HETATM   10  C8  UNL     1       7.968   0.312  -0.611  1.00  0.00           C  
HETATM   11  N2  UNL     1       8.831  -0.781  -0.888  1.00  0.00           N  
HETATM   12  N3  UNL     1       8.487   1.459  -0.565  1.00  0.00           N  
HETATM   13  O2  UNL     1       7.979   2.670  -0.335  1.00  0.00           O  
HETATM   14  C9  UNL     1       5.589   0.947  -0.129  1.00  0.00           C  
HETATM   15  C10 UNL     1       4.265   0.630   0.060  1.00  0.00           C  
HETATM   16  C11 UNL     1      -0.782   0.096  -0.360  1.00  0.00           C  
HETATM   17  O3  UNL     1      -0.230   0.981  -1.086  1.00  0.00           O  
HETATM   18  N4  UNL     1      -2.167  -0.169  -0.518  1.00  0.00           N  
HETATM   19  C12 UNL     1      -2.880  -1.166   0.241  1.00  0.00           C  
HETATM   20  C13 UNL     1      -4.079  -0.510   0.928  1.00  0.00           C  
HETATM   21  C14 UNL     1      -4.892   0.248  -0.079  1.00  0.00           C  
HETATM   22  O4  UNL     1      -6.241   0.008   0.004  1.00  0.00           O  
HETATM   23  C15 UNL     1      -6.992   1.130   0.314  1.00  0.00           C  
HETATM   24  C16 UNL     1      -8.429   0.786   0.383  1.00  0.00           C  
HETATM   25  O5  UNL     1      -9.307   1.642   0.649  1.00  0.00           O  
HETATM   26  O6  UNL     1      -8.842  -0.512   0.150  1.00  0.00           O  
HETATM   27  C17 UNL     1      -4.349   0.054  -1.485  1.00  0.00           C  
HETATM   28  C18 UNL     1      -2.927   0.587  -1.485  1.00  0.00           C  
HETATM   29  H1  UNL     1      -1.302   0.343   2.044  1.00  0.00           H  
HETATM   30  H2  UNL     1       0.397   0.331   2.566  1.00  0.00           H  
HETATM   31  H3  UNL     1      -0.556  -1.167   2.645  1.00  0.00           H  
HETATM   32  H4  UNL     1       0.068  -1.700   0.506  1.00  0.00           H  
HETATM   33  H5  UNL     1       1.654   0.871   0.521  1.00  0.00           H  
HETATM   34  H6  UNL     1       4.472  -2.696  -0.367  1.00  0.00           H  
HETATM   35  H7  UNL     1       6.815  -2.095  -0.697  1.00  0.00           H  
HETATM   36  H8  UNL     1       9.078  -0.996  -1.861  1.00  0.00           H  
HETATM   37  H9  UNL     1       9.196  -1.343  -0.110  1.00  0.00           H  
HETATM   38  H10 UNL     1       8.357   3.379   0.279  1.00  0.00           H  
HETATM   39  H11 UNL     1       5.849   1.980  -0.052  1.00  0.00           H  
HETATM   40  H12 UNL     1       3.565   1.422   0.274  1.00  0.00           H  
HETATM   41  H13 UNL     1      -2.230  -1.594   1.019  1.00  0.00           H  
HETATM   42  H14 UNL     1      -3.233  -1.945  -0.480  1.00  0.00           H  
HETATM   43  H15 UNL     1      -4.648  -1.296   1.458  1.00  0.00           H  
HETATM   44  H16 UNL     1      -3.662   0.155   1.711  1.00  0.00           H  
HETATM   45  H17 UNL     1      -4.749   1.348   0.138  1.00  0.00           H  
HETATM   46  H18 UNL     1      -6.717   1.603   1.262  1.00  0.00           H  
HETATM   47  H19 UNL     1      -6.859   1.853  -0.523  1.00  0.00           H  
HETATM   48  H20 UNL     1      -8.794  -0.877  -0.796  1.00  0.00           H  
HETATM   49  H21 UNL     1      -4.922   0.743  -2.166  1.00  0.00           H  
HETATM   50  H22 UNL     1      -4.415  -0.982  -1.834  1.00  0.00           H  
HETATM   51  H23 UNL     1      -2.480   0.577  -2.499  1.00  0.00           H  
HETATM   52  H24 UNL     1      -3.003   1.642  -1.092  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   16   32
CONECT    3    4   33
CONECT    4    5    5    6
CONECT    6    7    7   15
CONECT    7    8   34
CONECT    8    9    9   35
CONECT    9   10   14
CONECT   10   11   12   12
CONECT   11   36   37
CONECT   12   13
CONECT   13   38
CONECT   14   15   15   39
CONECT   15   40
CONECT   16   17   17   18
CONECT   18   19   28
CONECT   19   20   41   42
CONECT   20   21   43   44
CONECT   21   22   27   45
CONECT   22   23
CONECT   23   24   46   47
CONECT   24   25   25   26
CONECT   26   48
CONECT   27   28   49   50
CONECT   28   51   52
END

HMDB0257278
     RDKit          3D
2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperid...
 52 53  0  0  0  0  0  0  0  0999 V2000
   -0.3904   -0.2649    2.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0846   -0.6117    0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4502   -0.1368    0.4439 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4793   -1.0647    0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1620   -2.2952    0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8586   -0.6666   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7976   -1.6522   -0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1097   -1.2962   -0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5640    0.0212   -0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9682    0.3117   -0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8306   -0.7810   -0.8880 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4587   -0.5647 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9793    2.6698   -0.3347 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5885    0.9470   -0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2650    0.6296    0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7821    0.0960   -0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2296    0.9811   -1.0856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1667   -0.1690   -0.5185 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8800   -1.1660    0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0789   -0.5099    0.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8921    0.2482   -0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2413    0.0080    0.0039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9922    1.1303    0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4292    0.7865    0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3071    1.6416    0.6488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8421   -0.5119    0.1505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3485    0.0535   -1.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9265    0.5869   -1.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3025    0.3431    2.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3974    0.3306    2.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5555   -1.1668    2.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0679   -1.7003    0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6545    0.8712    0.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4719   -2.6956   -0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8149   -2.0947   -0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0782   -0.9964   -1.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1965   -1.3429   -0.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3565    3.3792    0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8491    1.9799   -0.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5646    1.4216    0.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2303   -1.5940    1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2326   -1.9453   -0.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6477   -1.2960    1.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6621    0.1546    1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7488    1.3481    0.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7171    1.6035    1.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8595    1.8529   -0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7940   -0.8771   -0.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9216    0.7432   -2.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4148   -0.9824   -1.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4802    0.5773   -2.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0028    1.6423   -1.0921 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  1  0
 10 12  2  3
 12 13  1  0
  9 14  1  0
 14 15  2  0
  2 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 21 27  1  0
 27 28  1  0
 15  6  1  0
 28 18  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  7 34  1  0
  8 35  1  0
 11 36  1  0
 11 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 23 46  1  0
 23 47  1  0
 26 48  1  0
 27 49  1  0
 27 50  1  0
 28 51  1  0
 28 52  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-[1-[(2S)-2-[[4-[(e)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetate	Generator
2-{[1-(2-{[4-(n'-hydroxycarbamimidoyl)phenyl]formamido}propanoyl)piperidin-4-yl]oxy}acetate	HMDB

Chemical Formula

C₁₈H₂₄N₄O₆

Average Molecular Weight

392.412

Monoisotopic Molecular Weight

392.169584509

IUPAC Name

2-{[1-(2-{[4-(N'-hydroxycarbamimidoyl)phenyl]formamido}propanoyl)piperidin-4-yl]oxy}acetic acid

Traditional Name

{[1-(2-{[4-(N'-hydroxycarbamimidoyl)phenyl]formamido}propanoyl)piperidin-4-yl]oxy}acetic acid

CAS Registry Number

Not Available

SMILES

CC(NC(=O)C1=CC=C(C=C1)C(N)=NO)C(=O)N1CCC(CC1)OCC(O)=O

InChI Identifier

InChI=1S/C18H24N4O6/c1-11(18(26)22-8-6-14(7-9-22)28-10-15(23)24)20-17(25)13-4-2-12(3-5-13)16(19)21-27/h2-5,11,14,27H,6-10H2,1H3,(H2,19,21)(H,20,25)(H,23,24)

InChI Key

IGVCMKIDNIJWLV-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
Amidoxime
Tertiary carboxylic acid amide
Secondary carboxylic acid amide
Carboxamide group
Organoheterocyclic compound
Amidine
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Ether
Dialkyl ether
Carboxylic acid
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
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)

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	0.02	ALOGPS
logP	-2.1	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	3.36	ChemAxon
pKa (Strongest Basic)	4.52	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	154.55 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	99.81 m³·mol⁻¹	ChemAxon
Polarizability	40.66 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]+	190.16	30932474
DeepCCS	[M-H]-	187.802	30932474
DeepCCS	[M-2H]-	221.962	30932474
DeepCCS	[M+Na]+	197.19	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid	CC(NC(=O)C1=CC=C(C=C1)C(N)=NO)C(=O)N1CCC(CC1)OCC(O)=O	4030.1	Standard polar	33892256
2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid	CC(NC(=O)C1=CC=C(C=C1)C(N)=NO)C(=O)N1CCC(CC1)OCC(O)=O	3188.7	Standard non polar	33892256
2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid	CC(NC(=O)C1=CC=C(C=C1)C(N)=NO)C(=O)N1CCC(CC1)OCC(O)=O	3937.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid,2TMS,isomer #1	CC(NC(=O)C1=CC=C(C(=NO)N[Si](C)(C)C)C=C1)C(=O)N1CCC(OCC(=O)O[Si](C)(C)C)CC1	3792.3	Semi standard non polar	33892256
2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid,2TMS,isomer #1	CC(NC(=O)C1=CC=C(C(=NO)N[Si](C)(C)C)C=C1)C(=O)N1CCC(OCC(=O)O[Si](C)(C)C)CC1	3272.0	Standard non polar	33892256
2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid,2TMS,isomer #1	CC(NC(=O)C1=CC=C(C(=NO)N[Si](C)(C)C)C=C1)C(=O)N1CCC(OCC(=O)O[Si](C)(C)C)CC1	5361.3	Standard polar	33892256
2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid,2TMS,isomer #2	CC(C(=O)N1CCC(OCC(=O)O[Si](C)(C)C)CC1)N(C(=O)C1=CC=C(C(N)=NO)C=C1)[Si](C)(C)C	3619.8	Semi standard non polar	33892256
2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid,2TMS,isomer #2	CC(C(=O)N1CCC(OCC(=O)O[Si](C)(C)C)CC1)N(C(=O)C1=CC=C(C(N)=NO)C=C1)[Si](C)(C)C	3103.2	Standard non polar	33892256
2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid,2TMS,isomer #2	CC(C(=O)N1CCC(OCC(=O)O[Si](C)(C)C)CC1)N(C(=O)C1=CC=C(C(N)=NO)C=C1)[Si](C)(C)C	5599.1	Standard polar	33892256
2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid,2TMS,isomer #3	CC(C(=O)N1CCC(OCC(=O)O)CC1)N(C(=O)C1=CC=C(C(=NO)N[Si](C)(C)C)C=C1)[Si](C)(C)C	3705.6	Semi standard non polar	33892256
2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid,2TMS,isomer #3	CC(C(=O)N1CCC(OCC(=O)O)CC1)N(C(=O)C1=CC=C(C(=NO)N[Si](C)(C)C)C=C1)[Si](C)(C)C	3207.0	Standard non polar	33892256
2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid,2TMS,isomer #3	CC(C(=O)N1CCC(OCC(=O)O)CC1)N(C(=O)C1=CC=C(C(=NO)N[Si](C)(C)C)C=C1)[Si](C)(C)C	5218.1	Standard polar	33892256
2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid,2TMS,isomer #4	CC(NC(=O)C1=CC=C(C(=NO)N([Si](C)(C)C)[Si](C)(C)C)C=C1)C(=O)N1CCC(OCC(=O)O)CC1	3899.9	Semi standard non polar	33892256
2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid,2TMS,isomer #4	CC(NC(=O)C1=CC=C(C(=NO)N([Si](C)(C)C)[Si](C)(C)C)C=C1)C(=O)N1CCC(OCC(=O)O)CC1	3360.8	Standard non polar	33892256
2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid,2TMS,isomer #4	CC(NC(=O)C1=CC=C(C(=NO)N([Si](C)(C)C)[Si](C)(C)C)C=C1)C(=O)N1CCC(OCC(=O)O)CC1	5194.7	Standard polar	33892256
2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid,3TMS,isomer #1	CC(C(=O)N1CCC(OCC(=O)O[Si](C)(C)C)CC1)N(C(=O)C1=CC=C(C(=NO)N[Si](C)(C)C)C=C1)[Si](C)(C)C	3660.5	Semi standard non polar	33892256
2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid,3TMS,isomer #1	CC(C(=O)N1CCC(OCC(=O)O[Si](C)(C)C)CC1)N(C(=O)C1=CC=C(C(=NO)N[Si](C)(C)C)C=C1)[Si](C)(C)C	3208.2	Standard non polar	33892256
2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid,3TMS,isomer #1	CC(C(=O)N1CCC(OCC(=O)O[Si](C)(C)C)CC1)N(C(=O)C1=CC=C(C(=NO)N[Si](C)(C)C)C=C1)[Si](C)(C)C	4812.4	Standard polar	33892256
2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid,3TMS,isomer #2	CC(NC(=O)C1=CC=C(C(=NO)N([Si](C)(C)C)[Si](C)(C)C)C=C1)C(=O)N1CCC(OCC(=O)O[Si](C)(C)C)CC1	3809.1	Semi standard non polar	33892256
2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid,3TMS,isomer #2	CC(NC(=O)C1=CC=C(C(=NO)N([Si](C)(C)C)[Si](C)(C)C)C=C1)C(=O)N1CCC(OCC(=O)O[Si](C)(C)C)CC1	3334.9	Standard non polar	33892256
2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid,3TMS,isomer #2	CC(NC(=O)C1=CC=C(C(=NO)N([Si](C)(C)C)[Si](C)(C)C)C=C1)C(=O)N1CCC(OCC(=O)O[Si](C)(C)C)CC1	4781.8	Standard polar	33892256
2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid,3TMS,isomer #3	CC(C(=O)N1CCC(OCC(=O)O)CC1)N(C(=O)C1=CC=C(C(=NO)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	3731.3	Semi standard non polar	33892256
2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid,3TMS,isomer #3	CC(C(=O)N1CCC(OCC(=O)O)CC1)N(C(=O)C1=CC=C(C(=NO)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	3268.0	Standard non polar	33892256
2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid,3TMS,isomer #3	CC(C(=O)N1CCC(OCC(=O)O)CC1)N(C(=O)C1=CC=C(C(=NO)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	4678.0	Standard polar	33892256
2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid,4TMS,isomer #1	CC(C(=O)N1CCC(OCC(=O)O[Si](C)(C)C)CC1)N(C(=O)C1=CC=C(C(=NO)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	3683.2	Semi standard non polar	33892256
2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid,4TMS,isomer #1	CC(C(=O)N1CCC(OCC(=O)O[Si](C)(C)C)CC1)N(C(=O)C1=CC=C(C(=NO)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	3276.8	Standard non polar	33892256
2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid,4TMS,isomer #1	CC(C(=O)N1CCC(OCC(=O)O[Si](C)(C)C)CC1)N(C(=O)C1=CC=C(C(=NO)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	4355.0	Standard polar	33892256
2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid,2TBDMS,isomer #1	CC(NC(=O)C1=CC=C(C(=NO)N[Si](C)(C)C(C)(C)C)C=C1)C(=O)N1CCC(OCC(=O)O[Si](C)(C)C(C)(C)C)CC1	4269.7	Semi standard non polar	33892256
2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid,2TBDMS,isomer #1	CC(NC(=O)C1=CC=C(C(=NO)N[Si](C)(C)C(C)(C)C)C=C1)C(=O)N1CCC(OCC(=O)O[Si](C)(C)C(C)(C)C)CC1	3635.2	Standard non polar	33892256
2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid,2TBDMS,isomer #1	CC(NC(=O)C1=CC=C(C(=NO)N[Si](C)(C)C(C)(C)C)C=C1)C(=O)N1CCC(OCC(=O)O[Si](C)(C)C(C)(C)C)CC1	5142.9	Standard polar	33892256
2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic 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)=NO)C=C1)[Si](C)(C)C(C)(C)C	4156.5	Semi standard non polar	33892256
2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic 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)=NO)C=C1)[Si](C)(C)C(C)(C)C	3467.9	Standard non polar	33892256
2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic 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)=NO)C=C1)[Si](C)(C)C(C)(C)C	5484.5	Standard polar	33892256
2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid,2TBDMS,isomer #3	CC(C(=O)N1CCC(OCC(=O)O)CC1)N(C(=O)C1=CC=C(C(=NO)N[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4197.5	Semi standard non polar	33892256
2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid,2TBDMS,isomer #3	CC(C(=O)N1CCC(OCC(=O)O)CC1)N(C(=O)C1=CC=C(C(=NO)N[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3576.1	Standard non polar	33892256
2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid,2TBDMS,isomer #3	CC(C(=O)N1CCC(OCC(=O)O)CC1)N(C(=O)C1=CC=C(C(=NO)N[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	5054.3	Standard polar	33892256
2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid,2TBDMS,isomer #4	CC(NC(=O)C1=CC=C(C(=NO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C(=O)N1CCC(OCC(=O)O)CC1	4293.6	Semi standard non polar	33892256
2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid,2TBDMS,isomer #4	CC(NC(=O)C1=CC=C(C(=NO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C(=O)N1CCC(OCC(=O)O)CC1	3704.0	Standard non polar	33892256
2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid,2TBDMS,isomer #4	CC(NC(=O)C1=CC=C(C(=NO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C(=O)N1CCC(OCC(=O)O)CC1	4996.5	Standard polar	33892256
2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic 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(=NO)N[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4312.8	Semi standard non polar	33892256
2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic 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(=NO)N[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3716.5	Standard non polar	33892256
2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic 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(=NO)N[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4755.4	Standard polar	33892256
2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid,3TBDMS,isomer #2	CC(NC(=O)C1=CC=C(C(=NO)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	4446.5	Semi standard non polar	33892256
2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid,3TBDMS,isomer #2	CC(NC(=O)C1=CC=C(C(=NO)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	3800.7	Standard non polar	33892256
2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid,3TBDMS,isomer #2	CC(NC(=O)C1=CC=C(C(=NO)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	4674.5	Standard polar	33892256
2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid,3TBDMS,isomer #3	CC(C(=O)N1CCC(OCC(=O)O)CC1)N(C(=O)C1=CC=C(C(=NO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4357.2	Semi standard non polar	33892256
2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid,3TBDMS,isomer #3	CC(C(=O)N1CCC(OCC(=O)O)CC1)N(C(=O)C1=CC=C(C(=NO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3748.0	Standard non polar	33892256
2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid,3TBDMS,isomer #3	CC(C(=O)N1CCC(OCC(=O)O)CC1)N(C(=O)C1=CC=C(C(=NO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4633.3	Standard polar	33892256
2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic 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(=NO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4449.1	Semi standard non polar	33892256
2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic 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(=NO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3887.9	Standard non polar	33892256
2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic 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(=NO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4398.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6u-9646000000-f96a5148ac6e1a11d0f6	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid GC-MS (TBDMS_1_3) - 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	¹H NMR Spectrum (1D, 200 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, 300 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, 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	¹³C NMR Spectrum (1D, 600 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, 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	¹H NMR Spectrum (1D, 900 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

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

18538416

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid (HMDB0257278)

MOL for HMDB0257278 (2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid)

3D MOL for HMDB0257278 (2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid)

3D SDF for HMDB0257278 (2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid)

3D-SDF for HMDB0257278 (2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid)

PDB for HMDB0257278 (2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid)

3D PDB for HMDB0257278 (2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid)

SMILES for HMDB0257278 (2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid)

INCHI for HMDB0257278 (2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid)

Structure for HMDB0257278 (2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid)

3D Structure for HMDB0257278 (2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra