Hmdb loader

Showing metabocard for (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid (HMDB0257276)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 18:10:52 UTC
Update Date2021-09-26 23:13:32 UTC
HMDB IDHMDB0257276
Secondary Accession NumbersNone
Metabolite Identification
Common Name(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid
Description2-(5-{2-[1-(4-carbamimidoylphenyl)-N-methylformamido]acetyl}-2-(carboxymethoxy)phenoxy)acetic acid belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Based on a literature review very few articles have been published on 2-(5-{2-[1-(4-carbamimidoylphenyl)-N-methylformamido]acetyl}-2-(carboxymethoxy)phenoxy)acetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (4-{2-[(4-carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0257276 ((4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid)


  Mrv1652309112120112D          

 32 33  0  0  0  0            999 V2000
    2.1434   -3.7125    0.0000 C   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
    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 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
   -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 O   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
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 O   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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
Download

3D MOL for HMDB0257276 ((4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid)

HMDB0257276
     RDKit          3D
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-pheno...
 53 54  0  0  0  0  0  0  0  0999 V2000
    1.6916   -2.5644    0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911   -1.2128    0.6090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0527   -0.8968    0.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5326   -0.4772   -0.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2716   -0.4530   -1.5361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9267   -0.0845   -0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3361    0.2984   -2.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6318    0.6618   -2.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5312    0.6448   -1.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8417    1.0093   -1.4855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3047    1.3687   -2.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2191    0.2686   -3.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8301   -0.8937   -3.4842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5964    0.5133   -5.0566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1482    0.2572    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1208    0.2763    0.9878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0411   -0.0417    2.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1147    0.7778    3.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4392    1.7242    2.6595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9923    0.4700    4.4912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8377   -0.0991    0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3053   -0.1801    0.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7631    0.9788    1.1203 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7316   -0.1384    0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4328    1.0531    1.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7979    1.1423    0.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5865    0.0524    0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0326    0.1422    0.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8233   -0.8179    0.3335 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6385    1.4147    0.8871 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9302   -1.1237    0.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5313   -1.2151    0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7080   -3.1634    0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1789   -2.7180   -0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2608   -3.1038    1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1441   -0.0144    1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5548   -1.7764    1.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6468    0.3250   -2.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9320    0.9833   -3.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7488    2.2254   -3.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3681    1.6900   -2.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9935    0.1578   -5.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8582   -1.1258    2.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0681    0.1332    2.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6762   -0.0897    4.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5395   -0.4038    1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8319    1.9256    1.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2935    2.0798    1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4776   -1.7496    0.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7505    2.0597    0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9487    1.6857    1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5011   -2.0273    0.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1486   -2.1734    0.2359 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
 11 12  1  0
 12 13  2  0
 12 14  1  0
  9 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 15 21  2  0
  2 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  3
 28 30  1  0
 27 31  1  0
 31 32  2  0
 21  6  1  0
 32 24  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  7 38  1  0
  8 39  1  0
 11 40  1  0
 11 41  1  0
 14 42  1  0
 17 43  1  0
 17 44  1  0
 20 45  1  0
 21 46  1  0
 25 47  1  0
 26 48  1  0
 29 49  1  0
 30 50  1  0
 30 51  1  0
 31 52  1  0
 32 53  1  0
M  END
Download

3D SDF for HMDB0257276 ((4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid)


  Mrv1652309112120112D          

 32 33  0  0  0  0            999 V2000
    2.1434   -3.7125    0.0000 C   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
    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 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
   -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 O   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
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 O   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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257276

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(CC(=O)C1=CC(OCC(O)=O)=C(OCC(O)=O)C=C1)C(=O)C1=CC=C(C=C1)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C21H21N3O8/c1-24(21(30)13-4-2-12(3-5-13)20(22)23)9-15(25)14-6-7-16(31-10-18(26)27)17(8-14)32-11-19(28)29/h2-8H,9-11H2,1H3,(H3,22,23)(H,26,27)(H,28,29)

> <INCHI_KEY>
ZCCMELPMDDSRHL-UHFFFAOYSA-N

> <FORMULA>
C21H21N3O8

> <MOLECULAR_WEIGHT>
443.412

> <EXACT_MASS>
443.132864648

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
44.10497174202507

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(5-{2-[1-(4-carbamimidoylphenyl)-N-methylformamido]acetyl}-2-(carboxymethoxy)phenoxy)acetic acid

> <ALOGPS_LOGP>
0.50

> <JCHEM_LOGP>
-1.890299936625735

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.052312492581968

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3760188603189896

> <JCHEM_PKA_STRONGEST_BASIC>
10.927327275029969

> <JCHEM_POLAR_SURFACE_AREA>
180.31000000000003

> <JCHEM_REFRACTIVITY>
121.59959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{2-[1-(4-carbamimidoylphenyl)-N-methylformamido]acetyl}-2-(carboxymethoxy)phenoxyacetic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0257276 ((4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid)

HMDB0257276
     RDKit          3D
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-pheno...
 53 54  0  0  0  0  0  0  0  0999 V2000
    1.6916   -2.5644    0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911   -1.2128    0.6090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0527   -0.8968    0.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5326   -0.4772   -0.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2716   -0.4530   -1.5361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9267   -0.0845   -0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3361    0.2984   -2.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6318    0.6618   -2.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5312    0.6448   -1.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8417    1.0093   -1.4855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3047    1.3687   -2.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2191    0.2686   -3.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8301   -0.8937   -3.4842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5964    0.5133   -5.0566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1482    0.2572    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1208    0.2763    0.9878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0411   -0.0417    2.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1147    0.7778    3.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4392    1.7242    2.6595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9923    0.4700    4.4912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8377   -0.0991    0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3053   -0.1801    0.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7631    0.9788    1.1203 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7316   -0.1384    0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4328    1.0531    1.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7979    1.1423    0.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5865    0.0524    0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0326    0.1422    0.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8233   -0.8179    0.3335 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6385    1.4147    0.8871 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9302   -1.1237    0.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5313   -1.2151    0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7080   -3.1634    0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1789   -2.7180   -0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2608   -3.1038    1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1441   -0.0144    1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5548   -1.7764    1.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6468    0.3250   -2.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9320    0.9833   -3.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7488    2.2254   -3.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3681    1.6900   -2.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9935    0.1578   -5.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8582   -1.1258    2.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0681    0.1332    2.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6762   -0.0897    4.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5395   -0.4038    1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8319    1.9256    1.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2935    2.0798    1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4776   -1.7496    0.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7505    2.0597    0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9487    1.6857    1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5011   -2.0273    0.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1486   -2.1734    0.2359 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
 11 12  1  0
 12 13  2  0
 12 14  1  0
  9 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 15 21  2  0
  2 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  3
 28 30  1  0
 27 31  1  0
 31 32  2  0
 21  6  1  0
 32 24  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  7 38  1  0
  8 39  1  0
 11 40  1  0
 11 41  1  0
 14 42  1  0
 17 43  1  0
 17 44  1  0
 20 45  1  0
 21 46  1  0
 25 47  1  0
 26 48  1  0
 29 49  1  0
 30 50  1  0
 30 51  1  0
 31 52  1  0
 32 53  1  0
M  END
Download

PDB for HMDB0257276 ((4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid)

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       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       4.001  -5.390   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      12.003  -6.930   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0      10.669  -9.240   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   22                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   17                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
CONECT   12    9   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    8   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22    2   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
CONECT   30   27   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   66    0
END
Download

3D PDB for HMDB0257276 ((4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid)

COMPND    HMDB0257276
HETATM    1  C1  UNL     1       1.692  -2.564   0.268  1.00  0.00           C  
HETATM    2  N1  UNL     1       1.391  -1.213   0.609  1.00  0.00           N  
HETATM    3  C2  UNL     1      -0.053  -0.897   0.755  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.533  -0.477  -0.577  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.272  -0.453  -1.536  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.927  -0.084  -0.821  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.336   0.298  -2.066  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.632   0.662  -2.286  1.00  0.00           C  
HETATM    9  C7  UNL     1      -4.531   0.645  -1.260  1.00  0.00           C  
HETATM   10  O2  UNL     1      -5.842   1.009  -1.486  1.00  0.00           O  
HETATM   11  C8  UNL     1      -6.305   1.369  -2.732  1.00  0.00           C  
HETATM   12  C9  UNL     1      -6.219   0.269  -3.727  1.00  0.00           C  
HETATM   13  O3  UNL     1      -5.830  -0.894  -3.484  1.00  0.00           O  
HETATM   14  O4  UNL     1      -6.596   0.513  -5.057  1.00  0.00           O  
HETATM   15  C10 UNL     1      -4.148   0.257   0.036  1.00  0.00           C  
HETATM   16  O5  UNL     1      -5.121   0.276   0.988  1.00  0.00           O  
HETATM   17  C11 UNL     1      -5.041  -0.042   2.335  1.00  0.00           C  
HETATM   18  C12 UNL     1      -4.115   0.778   3.131  1.00  0.00           C  
HETATM   19  O6  UNL     1      -3.439   1.724   2.659  1.00  0.00           O  
HETATM   20  O7  UNL     1      -3.992   0.470   4.491  1.00  0.00           O  
HETATM   21  C13 UNL     1      -2.838  -0.099   0.210  1.00  0.00           C  
HETATM   22  C14 UNL     1       2.305  -0.180   0.813  1.00  0.00           C  
HETATM   23  O8  UNL     1       1.763   0.979   1.120  1.00  0.00           O  
HETATM   24  C15 UNL     1       3.732  -0.138   0.753  1.00  0.00           C  
HETATM   25  C16 UNL     1       4.433   1.053   1.009  1.00  0.00           C  
HETATM   26  C17 UNL     1       5.798   1.142   0.962  1.00  0.00           C  
HETATM   27  C18 UNL     1       6.587   0.052   0.657  1.00  0.00           C  
HETATM   28  C19 UNL     1       8.033   0.142   0.607  1.00  0.00           C  
HETATM   29  N2  UNL     1       8.823  -0.818   0.334  1.00  0.00           N  
HETATM   30  N3  UNL     1       8.639   1.415   0.887  1.00  0.00           N  
HETATM   31  C20 UNL     1       5.930  -1.124   0.403  1.00  0.00           C  
HETATM   32  C21 UNL     1       4.531  -1.215   0.451  1.00  0.00           C  
HETATM   33  H1  UNL     1       0.708  -3.163   0.196  1.00  0.00           H  
HETATM   34  H2  UNL     1       2.179  -2.718  -0.712  1.00  0.00           H  
HETATM   35  H3  UNL     1       2.261  -3.104   1.041  1.00  0.00           H  
HETATM   36  H4  UNL     1      -0.144  -0.014   1.447  1.00  0.00           H  
HETATM   37  H5  UNL     1      -0.555  -1.776   1.162  1.00  0.00           H  
HETATM   38  H6  UNL     1      -1.647   0.325  -2.914  1.00  0.00           H  
HETATM   39  H7  UNL     1      -3.932   0.983  -3.300  1.00  0.00           H  
HETATM   40  H8  UNL     1      -5.749   2.225  -3.184  1.00  0.00           H  
HETATM   41  H9  UNL     1      -7.368   1.690  -2.688  1.00  0.00           H  
HETATM   42  H10 UNL     1      -5.994   0.158  -5.794  1.00  0.00           H  
HETATM   43  H11 UNL     1      -4.858  -1.126   2.490  1.00  0.00           H  
HETATM   44  H12 UNL     1      -6.068   0.133   2.774  1.00  0.00           H  
HETATM   45  H13 UNL     1      -4.676  -0.090   4.984  1.00  0.00           H  
HETATM   46  H14 UNL     1      -2.539  -0.404   1.213  1.00  0.00           H  
HETATM   47  H15 UNL     1       3.832   1.926   1.251  1.00  0.00           H  
HETATM   48  H16 UNL     1       6.294   2.080   1.166  1.00  0.00           H  
HETATM   49  H17 UNL     1       8.478  -1.750   0.124  1.00  0.00           H  
HETATM   50  H18 UNL     1       8.750   2.060   0.077  1.00  0.00           H  
HETATM   51  H19 UNL     1       8.949   1.686   1.831  1.00  0.00           H  
HETATM   52  H20 UNL     1       6.501  -2.027   0.155  1.00  0.00           H  
HETATM   53  H21 UNL     1       4.149  -2.173   0.236  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   22
CONECT    3    4   36   37
CONECT    4    5    5    6
CONECT    6    7    7   21
CONECT    7    8   38
CONECT    8    9    9   39
CONECT    9   10   15
CONECT   10   11
CONECT   11   12   40   41
CONECT   12   13   13   14
CONECT   14   42
CONECT   15   16   21   21
CONECT   16   17
CONECT   17   18   43   44
CONECT   18   19   19   20
CONECT   20   45
CONECT   21   46
CONECT   22   23   23   24
CONECT   24   25   25   32
CONECT   25   26   47
CONECT   26   27   27   48
CONECT   27   28   31
CONECT   28   29   29   30
CONECT   29   49
CONECT   30   50   51
CONECT   31   32   32   52
CONECT   32   53
END
Download

SMILES for HMDB0257276 ((4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid)

CN(CC(=O)C1=CC(OCC(O)=O)=C(OCC(O)=O)C=C1)C(=O)C1=CC=C(C=C1)C(N)=N
Download

INCHI for HMDB0257276 ((4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid)

InChI=1S/C21H21N3O8/c1-24(21(30)13-4-2-12(3-5-13)20(22)23)9-15(25)14-6-7-16(31-10-18(26)27)17(8-14)32-11-19(28)29/h2-8H,9-11H2,1H3,(H3,22,23)(H,26,27)(H,28,29)
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-(5-{2-[1-(4-carbamimidoylphenyl)-N-methylformamido]acetyl}-2-(carboxymethoxy)phenoxy)acetateGenerator
(4-{2-[(4-carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetateGenerator
(((4-(4-Amidino-N-methylbenzamido)acetyl)-1,2-phenylene)dioxy)diacetic acidMeSH
Chemical FormulaC21H21N3O8
Average Molecular Weight443.412
Monoisotopic Molecular Weight443.132864648
IUPAC Name2-(5-{2-[1-(4-carbamimidoylphenyl)-N-methylformamido]acetyl}-2-(carboxymethoxy)phenoxy)acetic acid
Traditional Name5-{2-[1-(4-carbamimidoylphenyl)-N-methylformamido]acetyl}-2-(carboxymethoxy)phenoxyacetic acid
CAS Registry NumberNot Available
SMILES
CN(CC(=O)C1=CC(OCC(O)=O)=C(OCC(O)=O)C=C1)C(=O)C1=CC=C(C=C1)C(N)=N
InChI Identifier
InChI=1S/C21H21N3O8/c1-24(21(30)13-4-2-12(3-5-13)20(22)23)9-15(25)14-6-7-16(31-10-18(26)27)17(8-14)32-11-19(28)29/h2-8H,9-11H2,1H3,(H3,22,23)(H,26,27)(H,28,29)
InChI KeyZCCMELPMDDSRHL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlkyl-phenylketones
Alternative Parents
Substituents
  • Alkyl-phenylketone
  • Phenoxyacetate
  • Benzamide
  • Benzoic acid or derivatives
  • Phenoxy compound
  • Aryl alkyl ketone
  • Benzoyl
  • Phenol ether
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Benzenoid
  • Dicarboxylic acid or derivatives
  • Tertiary carboxylic acid amide
  • Carboxamide group
  • Ether
  • Carboxylic acid
  • Carboxylic acid derivative
  • Carboxylic acid amidine
  • Amidine
  • Carboximidamide
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic oxide
  • Organonitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.5ALOGPS
logP-1.9ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)2.38ChemAxon
pKa (Strongest Basic)10.93ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area180.31 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity121.6 m³·mol⁻¹ChemAxon
Polarizability44.1 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+193.42330932474
DeepCCS[M-H]-191.02730932474
DeepCCS[M-2H]-224.2330932474
DeepCCS[M+Na]+199.40330932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acidCN(CC(=O)C1=CC(OCC(O)=O)=C(OCC(O)=O)C=C1)C(=O)C1=CC=C(C=C1)C(N)=N5395.1Standard polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acidCN(CC(=O)C1=CC(OCC(O)=O)=C(OCC(O)=O)C=C1)C(=O)C1=CC=C(C=C1)C(N)=N3694.8Standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acidCN(CC(=O)C1=CC(OCC(O)=O)=C(OCC(O)=O)C=C1)C(=O)C1=CC=C(C=C1)C(N)=N4504.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TMS,isomer #1CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C)C(OCC(=O)O[Si](C)(C)C)=C1)C(=O)C1=CC=C(C(=N)N[Si](C)(C)C)C=C14297.4Semi standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TMS,isomer #1CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C)C(OCC(=O)O[Si](C)(C)C)=C1)C(=O)C1=CC=C(C(=N)N[Si](C)(C)C)C=C13680.0Standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TMS,isomer #1CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C)C(OCC(=O)O[Si](C)(C)C)=C1)C(=O)C1=CC=C(C(=N)N[Si](C)(C)C)C=C15222.6Standard polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TMS,isomer #2CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C)C(OCC(=O)O[Si](C)(C)C)=C1)C(=O)C1=CC=C(C(N)=N[Si](C)(C)C)C=C14143.1Semi standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TMS,isomer #2CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C)C(OCC(=O)O[Si](C)(C)C)=C1)C(=O)C1=CC=C(C(N)=N[Si](C)(C)C)C=C13676.7Standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TMS,isomer #2CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C)C(OCC(=O)O[Si](C)(C)C)=C1)C(=O)C1=CC=C(C(N)=N[Si](C)(C)C)C=C15739.7Standard polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TMS,isomer #3CN(CC(=O)C1=CC=C(OCC(=O)O)C(OCC(=O)O[Si](C)(C)C)=C1)C(=O)C1=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C14220.0Semi standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TMS,isomer #3CN(CC(=O)C1=CC=C(OCC(=O)O)C(OCC(=O)O[Si](C)(C)C)=C1)C(=O)C1=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C13806.4Standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TMS,isomer #3CN(CC(=O)C1=CC=C(OCC(=O)O)C(OCC(=O)O[Si](C)(C)C)=C1)C(=O)C1=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C15304.4Standard polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TMS,isomer #4CN(CC(=O)C1=CC=C(OCC(=O)O)C(OCC(=O)O[Si](C)(C)C)=C1)C(=O)C1=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C14276.2Semi standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TMS,isomer #4CN(CC(=O)C1=CC=C(OCC(=O)O)C(OCC(=O)O[Si](C)(C)C)=C1)C(=O)C1=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C13769.7Standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TMS,isomer #4CN(CC(=O)C1=CC=C(OCC(=O)O)C(OCC(=O)O[Si](C)(C)C)=C1)C(=O)C1=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C15386.8Standard polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TMS,isomer #5CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C)C(OCC(=O)O)=C1)C(=O)C1=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C14219.1Semi standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TMS,isomer #5CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C)C(OCC(=O)O)=C1)C(=O)C1=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C13807.9Standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TMS,isomer #5CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C)C(OCC(=O)O)=C1)C(=O)C1=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C15305.2Standard polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TMS,isomer #6CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C)C(OCC(=O)O)=C1)C(=O)C1=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C14274.7Semi standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TMS,isomer #6CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C)C(OCC(=O)O)=C1)C(=O)C1=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C13770.4Standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TMS,isomer #6CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C)C(OCC(=O)O)=C1)C(=O)C1=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C15387.7Standard polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TMS,isomer #7CN(CC(=O)C1=CC=C(OCC(=O)O)C(OCC(=O)O)=C1)C(=O)C1=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C14220.9Semi standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TMS,isomer #7CN(CC(=O)C1=CC=C(OCC(=O)O)C(OCC(=O)O)=C1)C(=O)C1=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C13902.7Standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TMS,isomer #7CN(CC(=O)C1=CC=C(OCC(=O)O)C(OCC(=O)O)=C1)C(=O)C1=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C15241.2Standard polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,4TMS,isomer #1CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C)C(OCC(=O)O[Si](C)(C)C)=C1)C(=O)C1=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C14174.8Semi standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,4TMS,isomer #1CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C)C(OCC(=O)O[Si](C)(C)C)=C1)C(=O)C1=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C13749.6Standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,4TMS,isomer #1CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C)C(OCC(=O)O[Si](C)(C)C)=C1)C(=O)C1=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C14946.9Standard polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,4TMS,isomer #2CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C)C(OCC(=O)O[Si](C)(C)C)=C1)C(=O)C1=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C14192.8Semi standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,4TMS,isomer #2CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C)C(OCC(=O)O[Si](C)(C)C)=C1)C(=O)C1=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C13741.1Standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,4TMS,isomer #2CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C)C(OCC(=O)O[Si](C)(C)C)=C1)C(=O)C1=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C14990.6Standard polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,4TMS,isomer #3CN(CC(=O)C1=CC=C(OCC(=O)O)C(OCC(=O)O[Si](C)(C)C)=C1)C(=O)C1=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C14165.7Semi standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,4TMS,isomer #3CN(CC(=O)C1=CC=C(OCC(=O)O)C(OCC(=O)O[Si](C)(C)C)=C1)C(=O)C1=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C13864.5Standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,4TMS,isomer #3CN(CC(=O)C1=CC=C(OCC(=O)O)C(OCC(=O)O[Si](C)(C)C)=C1)C(=O)C1=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C14880.5Standard polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,4TMS,isomer #4CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C)C(OCC(=O)O)=C1)C(=O)C1=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C14164.6Semi standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,4TMS,isomer #4CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C)C(OCC(=O)O)=C1)C(=O)C1=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C13865.2Standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,4TMS,isomer #4CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C)C(OCC(=O)O)=C1)C(=O)C1=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C14881.0Standard polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,5TMS,isomer #1CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C)C(OCC(=O)O[Si](C)(C)C)=C1)C(=O)C1=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C14130.7Semi standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,5TMS,isomer #1CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C)C(OCC(=O)O[Si](C)(C)C)=C1)C(=O)C1=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C13822.7Standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,5TMS,isomer #1CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C)C(OCC(=O)O[Si](C)(C)C)=C1)C(=O)C1=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C14546.2Standard polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TBDMS,isomer #1CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C(C)(C)C)C(OCC(=O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)C1=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C15044.2Semi standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TBDMS,isomer #1CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C(C)(C)C)C(OCC(=O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)C1=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C14221.8Standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TBDMS,isomer #1CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C(C)(C)C)C(OCC(=O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)C1=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C15147.4Standard polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TBDMS,isomer #2CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C(C)(C)C)C(OCC(=O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)C1=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C14845.0Semi standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TBDMS,isomer #2CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C(C)(C)C)C(OCC(=O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)C1=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C14221.0Standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TBDMS,isomer #2CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C(C)(C)C)C(OCC(=O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)C1=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C15618.6Standard polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TBDMS,isomer #3CN(CC(=O)C1=CC=C(OCC(=O)O)C(OCC(=O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)C1=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C14869.4Semi standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TBDMS,isomer #3CN(CC(=O)C1=CC=C(OCC(=O)O)C(OCC(=O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)C1=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C14301.2Standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TBDMS,isomer #3CN(CC(=O)C1=CC=C(OCC(=O)O)C(OCC(=O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)C1=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C15207.5Standard polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TBDMS,isomer #4CN(CC(=O)C1=CC=C(OCC(=O)O)C(OCC(=O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)C1=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C14968.1Semi standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TBDMS,isomer #4CN(CC(=O)C1=CC=C(OCC(=O)O)C(OCC(=O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)C1=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C14234.0Standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TBDMS,isomer #4CN(CC(=O)C1=CC=C(OCC(=O)O)C(OCC(=O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)C1=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C15216.4Standard polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TBDMS,isomer #5CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C(C)(C)C)C(OCC(=O)O)=C1)C(=O)C1=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C14869.5Semi standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TBDMS,isomer #5CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C(C)(C)C)C(OCC(=O)O)=C1)C(=O)C1=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C14302.9Standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TBDMS,isomer #5CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C(C)(C)C)C(OCC(=O)O)=C1)C(=O)C1=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C15208.0Standard polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TBDMS,isomer #6CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C(C)(C)C)C(OCC(=O)O)=C1)C(=O)C1=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C14965.7Semi standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TBDMS,isomer #6CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C(C)(C)C)C(OCC(=O)O)=C1)C(=O)C1=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C14234.2Standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TBDMS,isomer #6CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C(C)(C)C)C(OCC(=O)O)=C1)C(=O)C1=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C15217.0Standard polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TBDMS,isomer #7CN(CC(=O)C1=CC=C(OCC(=O)O)C(OCC(=O)O)=C1)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=C14873.8Semi standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TBDMS,isomer #7CN(CC(=O)C1=CC=C(OCC(=O)O)C(OCC(=O)O)=C1)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=C14353.0Standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TBDMS,isomer #7CN(CC(=O)C1=CC=C(OCC(=O)O)C(OCC(=O)O)=C1)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=C15134.9Standard polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,4TBDMS,isomer #1CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C(C)(C)C)C(OCC(=O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)C1=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C14945.6Semi standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,4TBDMS,isomer #1CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C(C)(C)C)C(OCC(=O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)C1=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C14401.6Standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,4TBDMS,isomer #1CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C(C)(C)C)C(OCC(=O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)C1=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C14958.8Standard polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,4TBDMS,isomer #2CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C(C)(C)C)C(OCC(=O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)C1=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C15005.3Semi standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,4TBDMS,isomer #2CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C(C)(C)C)C(OCC(=O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)C1=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C14340.4Standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,4TBDMS,isomer #2CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C(C)(C)C)C(OCC(=O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)C1=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C14909.6Standard polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,4TBDMS,isomer #3CN(CC(=O)C1=CC=C(OCC(=O)O)C(OCC(=O)O[Si](C)(C)C(C)(C)C)=C1)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=C14963.8Semi standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,4TBDMS,isomer #3CN(CC(=O)C1=CC=C(OCC(=O)O)C(OCC(=O)O[Si](C)(C)C(C)(C)C)=C1)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=C14434.3Standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,4TBDMS,isomer #3CN(CC(=O)C1=CC=C(OCC(=O)O)C(OCC(=O)O[Si](C)(C)C(C)(C)C)=C1)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=C14875.4Standard polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,4TBDMS,isomer #4CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C(C)(C)C)C(OCC(=O)O)=C1)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=C14963.2Semi standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,4TBDMS,isomer #4CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C(C)(C)C)C(OCC(=O)O)=C1)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=C14435.3Standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,4TBDMS,isomer #4CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C(C)(C)C)C(OCC(=O)O)=C1)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=C14876.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-2911100000-bdea89afc0d8c50243102021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid GC-MS (TBDMS_1_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid GC-MS (TBDMS_2_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid GC-MS (TBDMS_2_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid GC-MS (TBDMS_2_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid GC-MS (TBDMS_2_6) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid GC-MS (TBDMS_2_7) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8108705
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9933077
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]