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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:10:52 UTC

Update Date

2021-09-26 23:13:32 UTC

HMDB ID

HMDB0257276

Secondary Accession Numbers

None

Metabolite Identification

Common Name

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

Description

(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid, also known as (((4-(4-amidino-N-methylbenzamido)acetyl)-1,2-phenylene)dioxy)diacetic 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 (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-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

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


  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

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


  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

$$$$

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

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

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

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(4-{2-[(4-carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetate	Generator
2-(5-{2-[1-(4-carbamimidoylphenyl)-N-methylformamido]acetyl}-2-(carboxymethoxy)phenoxy)acetate	HMDB
(((4-(4-Amidino-N-methylbenzamido)acetyl)-1,2-phenylene)dioxy)diacetic acid	HMDB

Chemical Formula

C₂₁H₂₁N₃O₈

Average Molecular Weight

443.412

Monoisotopic Molecular Weight

443.132864648

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not 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 Key

ZCCMELPMDDSRHL-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.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-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 Framework

Aromatic homomonocyclic 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	0.5	ALOGPS
logP	-1.9	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	2.38	ChemAxon
pKa (Strongest Basic)	10.93	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	180.31 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	121.6 m³·mol⁻¹	ChemAxon
Polarizability	44.1 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]+	193.423	30932474
DeepCCS	[M-H]-	191.027	30932474
DeepCCS	[M-2H]-	224.23	30932474
DeepCCS	[M+Na]+	199.403	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.42 minutes	32390414
Predicted by Siyang on May 30, 2022	10.3219 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.98 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	991.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	208.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	118.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	172.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	62.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	254.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	359.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	720.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	659.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	250.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1027.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	219.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	244.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	398.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	387.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	298.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(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	5395.1	Standard polar	33892256
(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	3694.8	Standard non polar	33892256
(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	4504.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TMS,isomer #1	CN(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=C1	4297.4	Semi standard non polar	33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TMS,isomer #1	CN(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=C1	3680.0	Standard non polar	33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TMS,isomer #1	CN(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=C1	5222.6	Standard polar	33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TMS,isomer #2	CN(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=C1	4143.1	Semi standard non polar	33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TMS,isomer #2	CN(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=C1	3676.7	Standard non polar	33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TMS,isomer #2	CN(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=C1	5739.7	Standard polar	33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TMS,isomer #3	CN(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=C1	4220.0	Semi standard non polar	33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TMS,isomer #3	CN(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=C1	3806.4	Standard non polar	33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TMS,isomer #3	CN(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=C1	5304.4	Standard polar	33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TMS,isomer #4	CN(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=C1	4276.2	Semi standard non polar	33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TMS,isomer #4	CN(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=C1	3769.7	Standard non polar	33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TMS,isomer #4	CN(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=C1	5386.8	Standard polar	33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TMS,isomer #5	CN(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=C1	4219.1	Semi standard non polar	33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TMS,isomer #5	CN(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=C1	3807.9	Standard non polar	33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TMS,isomer #5	CN(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=C1	5305.2	Standard polar	33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TMS,isomer #6	CN(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=C1	4274.7	Semi standard non polar	33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TMS,isomer #6	CN(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=C1	3770.4	Standard non polar	33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TMS,isomer #6	CN(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=C1	5387.7	Standard polar	33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TMS,isomer #7	CN(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=C1	4220.9	Semi standard non polar	33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TMS,isomer #7	CN(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=C1	3902.7	Standard non polar	33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TMS,isomer #7	CN(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=C1	5241.2	Standard polar	33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,4TMS,isomer #1	CN(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=C1	4174.8	Semi standard non polar	33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,4TMS,isomer #1	CN(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=C1	3749.6	Standard non polar	33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,4TMS,isomer #1	CN(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=C1	4946.9	Standard polar	33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,4TMS,isomer #2	CN(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=C1	4192.8	Semi standard non polar	33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,4TMS,isomer #2	CN(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=C1	3741.1	Standard non polar	33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,4TMS,isomer #2	CN(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=C1	4990.6	Standard polar	33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,4TMS,isomer #3	CN(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=C1	4165.7	Semi standard non polar	33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,4TMS,isomer #3	CN(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=C1	3864.5	Standard non polar	33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,4TMS,isomer #3	CN(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=C1	4880.5	Standard polar	33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,4TMS,isomer #4	CN(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=C1	4164.6	Semi standard non polar	33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,4TMS,isomer #4	CN(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=C1	3865.2	Standard non polar	33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,4TMS,isomer #4	CN(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=C1	4881.0	Standard polar	33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,5TMS,isomer #1	CN(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=C1	4130.7	Semi standard non polar	33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,5TMS,isomer #1	CN(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=C1	3822.7	Standard non polar	33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,5TMS,isomer #1	CN(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=C1	4546.2	Standard polar	33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TBDMS,isomer #1	CN(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=C1	5044.2	Semi standard non polar	33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TBDMS,isomer #1	CN(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=C1	4221.8	Standard non polar	33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TBDMS,isomer #1	CN(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=C1	5147.4	Standard polar	33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TBDMS,isomer #2	CN(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=C1	4845.0	Semi standard non polar	33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TBDMS,isomer #2	CN(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=C1	4221.0	Standard non polar	33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TBDMS,isomer #2	CN(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=C1	5618.6	Standard polar	33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TBDMS,isomer #3	CN(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=C1	4869.4	Semi standard non polar	33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TBDMS,isomer #3	CN(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=C1	4301.2	Standard non polar	33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TBDMS,isomer #3	CN(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=C1	5207.5	Standard polar	33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TBDMS,isomer #4	CN(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=C1	4968.1	Semi standard non polar	33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TBDMS,isomer #4	CN(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=C1	4234.0	Standard non polar	33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TBDMS,isomer #4	CN(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=C1	5216.4	Standard polar	33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TBDMS,isomer #5	CN(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=C1	4869.5	Semi standard non polar	33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TBDMS,isomer #5	CN(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=C1	4302.9	Standard non polar	33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TBDMS,isomer #5	CN(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=C1	5208.0	Standard polar	33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TBDMS,isomer #6	CN(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=C1	4965.7	Semi standard non polar	33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TBDMS,isomer #6	CN(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=C1	4234.2	Standard non polar	33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TBDMS,isomer #6	CN(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=C1	5217.0	Standard polar	33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TBDMS,isomer #7	CN(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=C1	4873.8	Semi standard non polar	33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TBDMS,isomer #7	CN(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=C1	4353.0	Standard non polar	33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TBDMS,isomer #7	CN(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=C1	5134.9	Standard polar	33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,4TBDMS,isomer #1	CN(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=C1	4945.6	Semi standard non polar	33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,4TBDMS,isomer #1	CN(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=C1	4401.6	Standard non polar	33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,4TBDMS,isomer #1	CN(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=C1	4958.8	Standard polar	33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,4TBDMS,isomer #2	CN(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=C1	5005.3	Semi standard non polar	33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,4TBDMS,isomer #2	CN(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=C1	4340.4	Standard non polar	33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,4TBDMS,isomer #2	CN(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=C1	4909.6	Standard polar	33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,4TBDMS,isomer #3	CN(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=C1	4963.8	Semi standard non polar	33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,4TBDMS,isomer #3	CN(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=C1	4434.3	Standard non polar	33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,4TBDMS,isomer #3	CN(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=C1	4875.4	Standard polar	33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,4TBDMS,isomer #4	CN(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=C1	4963.2	Semi standard non polar	33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,4TBDMS,isomer #4	CN(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=C1	4435.3	Standard non polar	33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,4TBDMS,isomer #4	CN(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=C1	4876.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-2911100000-bdea89afc0d8c5024310	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid GC-MS (TBDMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

NMR Spectra

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

8108705

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9933077

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

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

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

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

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

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

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

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

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

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

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

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra