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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:09:36 UTC

Update Date

2021-09-26 23:05:57 UTC

HMDB ID

HMDB0252994

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-(4-((3-Phenoxybenzyl)amino)phenyl)propanoic acid

Description

3-(4-((3-Phenoxybenzyl)amino)phenyl)propanoic acid belongs to the class of organic compounds known as phenylbenzamines. These are aromatic compounds consisting of a benzyl group that is N-linked to a benzamine. Based on a literature review very few articles have been published on 3-(4-((3-Phenoxybenzyl)amino)phenyl)propanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-(4-((3-phenoxybenzyl)amino)phenyl)propanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-(4-((3-Phenoxybenzyl)amino)phenyl)propanoic 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


  Mrv1652309112113092D          

 26 28  0  0  0  0            999 V2000
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    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
    2.1434   -2.8875    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   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
    0.0000    3.3000    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
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  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
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END

HMDB0252994
     RDKit          3D
3-(4-((3-Phenoxybenzyl)amino)phenyl)propanoic acid
 47 49  0  0  0  0  0  0  0  0999 V2000
   -5.5262    0.6495    0.4855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8783    0.9726   -0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2219    0.6223   -0.9685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1153    1.6487   -1.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7075    2.0103   -1.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8933    0.8254   -1.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3573    0.0487   -2.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5707   -1.0479   -1.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2851   -1.4166   -0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4656   -2.5678   -0.3471 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1238   -2.8786    1.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6894   -1.8203    1.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9388   -1.7747    3.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7127   -0.7703    3.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2349    0.1983    2.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0059    0.1834    1.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5367    1.1623    0.5816 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7883    0.9592    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3465    1.9151   -0.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5979    1.7248   -1.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2987    0.5557   -1.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7288   -0.3881   -0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4912   -0.1867    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276   -0.8366    0.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8101   -0.6553    0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6025    0.4507    0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9049    1.1826   -0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6450    2.6289   -1.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2000    1.1084   -2.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2301    2.6122   -2.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6915    2.6787   -0.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6001    0.3643   -3.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1542   -1.6515   -2.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1428   -3.1429   -1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4212   -3.8210    1.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0600   -2.9585    1.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5248   -2.5381    3.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9194   -0.7173    4.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370    0.9783    3.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7689    2.8187   -0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0050    2.4927   -1.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2787    0.4302   -1.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2545   -1.2995   -0.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0734   -0.9515    0.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0650   -0.8202   -0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5956   -0.9368    1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9636    1.0089    1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  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
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 16 24  2  0
  9 25  1  0
 25 26  2  0
 26  6  1  0
 24 12  1  0
 23 18  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  7 32  1  0
  8 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
M  END


  Mrv1652309112113092D          

 26 28  0  0  0  0            999 V2000
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    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
    2.1434   -2.8875    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   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
    0.0000    3.3000    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
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  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
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252994

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CCC1=CC=C(NCC2=CC(OC3=CC=CC=C3)=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H21NO3/c24-22(25)14-11-17-9-12-19(13-10-17)23-16-18-5-4-8-21(15-18)26-20-6-2-1-3-7-20/h1-10,12-13,15,23H,11,14,16H2,(H,24,25)

> <INCHI_KEY>
DGENZVKCTGIDRZ-UHFFFAOYSA-N

> <FORMULA>
C22H21NO3

> <MOLECULAR_WEIGHT>
347.414

> <EXACT_MASS>
347.15214354

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
38.692654462052886

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-{[(3-phenoxyphenyl)methyl]amino}phenyl)propanoic acid

> <ALOGPS_LOGP>
4.91

> <JCHEM_LOGP>
4.223595119651129

> <ALOGPS_LOGS>
-5.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4841510129077053

> <JCHEM_PKA_STRONGEST_BASIC>
5.037820252422281

> <JCHEM_POLAR_SURFACE_AREA>
58.56

> <JCHEM_REFRACTIVITY>
103.0138

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.98e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-{[(3-phenoxyphenyl)methyl]amino}phenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252994
     RDKit          3D
3-(4-((3-Phenoxybenzyl)amino)phenyl)propanoic acid
 47 49  0  0  0  0  0  0  0  0999 V2000
   -5.5262    0.6495    0.4855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8783    0.9726   -0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2219    0.6223   -0.9685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1153    1.6487   -1.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7075    2.0103   -1.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8933    0.8254   -1.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3573    0.0487   -2.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5707   -1.0479   -1.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2851   -1.4166   -0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4656   -2.5678   -0.3471 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1238   -2.8786    1.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6894   -1.8203    1.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9388   -1.7747    3.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7127   -0.7703    3.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2349    0.1983    2.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0059    0.1834    1.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5367    1.1623    0.5816 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7883    0.9592    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3465    1.9151   -0.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5979    1.7248   -1.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2987    0.5557   -1.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7288   -0.3881   -0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4912   -0.1867    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276   -0.8366    0.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8101   -0.6553    0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6025    0.4507    0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9049    1.1826   -0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6450    2.6289   -1.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2000    1.1084   -2.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2301    2.6122   -2.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6915    2.6787   -0.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6001    0.3643   -3.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1542   -1.6515   -2.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1428   -3.1429   -1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4212   -3.8210    1.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0600   -2.9585    1.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5248   -2.5381    3.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9194   -0.7173    4.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370    0.9783    3.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7689    2.8187   -0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0050    2.4927   -1.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2787    0.4302   -1.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2545   -1.2995   -0.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0734   -0.9515    0.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0650   -0.8202   -0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5956   -0.9368    1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9636    1.0089    1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  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
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 16 24  2  0
  9 25  1  0
 25 26  2  0
 26  6  1  0
 24 12  1  0
 23 18  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  7 32  1  0
  8 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  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       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12    8                                                       
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   19   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0252994
HETATM    1  O1  UNL     1      -5.526   0.649   0.485  1.00  0.00           O  
HETATM    2  C1  UNL     1      -5.878   0.973  -0.655  1.00  0.00           C  
HETATM    3  O2  UNL     1      -7.222   0.622  -0.968  1.00  0.00           O  
HETATM    4  C2  UNL     1      -5.115   1.649  -1.693  1.00  0.00           C  
HETATM    5  C3  UNL     1      -3.707   2.010  -1.396  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.893   0.825  -1.091  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.357   0.049  -2.132  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.571  -1.048  -1.904  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.285  -1.417  -0.620  1.00  0.00           C  
HETATM   10  N1  UNL     1      -0.466  -2.568  -0.347  1.00  0.00           N  
HETATM   11  C8  UNL     1      -0.124  -2.879   1.018  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.689  -1.820   1.660  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.939  -1.775   3.010  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.713  -0.770   3.585  1.00  0.00           C  
HETATM   15  C12 UNL     1       2.235   0.198   2.755  1.00  0.00           C  
HETATM   16  C13 UNL     1       2.006   0.183   1.402  1.00  0.00           C  
HETATM   17  O3  UNL     1       2.537   1.162   0.582  1.00  0.00           O  
HETATM   18  C14 UNL     1       3.788   0.959   0.023  1.00  0.00           C  
HETATM   19  C15 UNL     1       4.346   1.915  -0.793  1.00  0.00           C  
HETATM   20  C16 UNL     1       5.598   1.725  -1.358  1.00  0.00           C  
HETATM   21  C17 UNL     1       6.299   0.556  -1.098  1.00  0.00           C  
HETATM   22  C18 UNL     1       5.729  -0.388  -0.282  1.00  0.00           C  
HETATM   23  C19 UNL     1       4.491  -0.187   0.269  1.00  0.00           C  
HETATM   24  C20 UNL     1       1.228  -0.837   0.865  1.00  0.00           C  
HETATM   25  C21 UNL     1      -1.810  -0.655   0.401  1.00  0.00           C  
HETATM   26  C22 UNL     1      -2.603   0.451   0.191  1.00  0.00           C  
HETATM   27  H1  UNL     1      -7.905   1.183  -0.460  1.00  0.00           H  
HETATM   28  H2  UNL     1      -5.645   2.629  -1.926  1.00  0.00           H  
HETATM   29  H3  UNL     1      -5.200   1.108  -2.692  1.00  0.00           H  
HETATM   30  H4  UNL     1      -3.230   2.612  -2.209  1.00  0.00           H  
HETATM   31  H5  UNL     1      -3.691   2.679  -0.494  1.00  0.00           H  
HETATM   32  H6  UNL     1      -2.600   0.364  -3.141  1.00  0.00           H  
HETATM   33  H7  UNL     1      -1.154  -1.652  -2.707  1.00  0.00           H  
HETATM   34  H8  UNL     1      -0.143  -3.143  -1.136  1.00  0.00           H  
HETATM   35  H9  UNL     1       0.421  -3.821   1.123  1.00  0.00           H  
HETATM   36  H10 UNL     1      -1.060  -2.958   1.647  1.00  0.00           H  
HETATM   37  H11 UNL     1       0.525  -2.538   3.653  1.00  0.00           H  
HETATM   38  H12 UNL     1       1.919  -0.717   4.639  1.00  0.00           H  
HETATM   39  H13 UNL     1       2.837   0.978   3.208  1.00  0.00           H  
HETATM   40  H14 UNL     1       3.769   2.819  -0.974  1.00  0.00           H  
HETATM   41  H15 UNL     1       6.005   2.493  -1.991  1.00  0.00           H  
HETATM   42  H16 UNL     1       7.279   0.430  -1.553  1.00  0.00           H  
HETATM   43  H17 UNL     1       6.254  -1.299  -0.069  1.00  0.00           H  
HETATM   44  H18 UNL     1       4.073  -0.951   0.906  1.00  0.00           H  
HETATM   45  H19 UNL     1       1.065  -0.820  -0.216  1.00  0.00           H  
HETATM   46  H20 UNL     1      -1.596  -0.937   1.446  1.00  0.00           H  
HETATM   47  H21 UNL     1      -2.964   1.009   1.034  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   27
CONECT    4    5   28   29
CONECT    5    6   30   31
CONECT    6    7    7   26
CONECT    7    8   32
CONECT    8    9    9   33
CONECT    9   10   25
CONECT   10   11   34
CONECT   11   12   35   36
CONECT   12   13   13   24
CONECT   13   14   37
CONECT   14   15   15   38
CONECT   15   16   39
CONECT   16   17   24   24
CONECT   17   18
CONECT   18   19   19   23
CONECT   19   20   40
CONECT   20   21   21   41
CONECT   21   22   42
CONECT   22   23   23   43
CONECT   23   44
CONECT   24   45
CONECT   25   26   26   46
CONECT   26   47
END

HMDB0252994
     RDKit          3D
3-(4-((3-Phenoxybenzyl)amino)phenyl)propanoic acid
 47 49  0  0  0  0  0  0  0  0999 V2000
   -5.5262    0.6495    0.4855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8783    0.9726   -0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2219    0.6223   -0.9685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1153    1.6487   -1.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7075    2.0103   -1.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8933    0.8254   -1.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3573    0.0487   -2.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5707   -1.0479   -1.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2851   -1.4166   -0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4656   -2.5678   -0.3471 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1238   -2.8786    1.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6894   -1.8203    1.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9388   -1.7747    3.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7127   -0.7703    3.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2349    0.1983    2.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0059    0.1834    1.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5367    1.1623    0.5816 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7883    0.9592    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3465    1.9151   -0.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5979    1.7248   -1.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2987    0.5557   -1.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7288   -0.3881   -0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4912   -0.1867    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276   -0.8366    0.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8101   -0.6553    0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6025    0.4507    0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9049    1.1826   -0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6450    2.6289   -1.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2000    1.1084   -2.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2301    2.6122   -2.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6915    2.6787   -0.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6001    0.3643   -3.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1542   -1.6515   -2.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1428   -3.1429   -1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4212   -3.8210    1.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0600   -2.9585    1.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5248   -2.5381    3.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9194   -0.7173    4.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370    0.9783    3.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7689    2.8187   -0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0050    2.4927   -1.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2787    0.4302   -1.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2545   -1.2995   -0.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0734   -0.9515    0.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0650   -0.8202   -0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5956   -0.9368    1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9636    1.0089    1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  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
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 16 24  2  0
  9 25  1  0
 25 26  2  0
 26  6  1  0
 24 12  1  0
 23 18  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  7 32  1  0
  8 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(4-((3-Phenoxybenzyl)amino)phenyl)propanoate	Generator

Chemical Formula

C₂₂H₂₁NO₃

Average Molecular Weight

347.414

Monoisotopic Molecular Weight

347.15214354

IUPAC Name

3-(4-{[(3-phenoxyphenyl)methyl]amino}phenyl)propanoic acid

Traditional Name

3-(4-{[(3-phenoxyphenyl)methyl]amino}phenyl)propanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCC1=CC=C(NCC2=CC(OC3=CC=CC=C3)=CC=C2)C=C1

InChI Identifier

InChI=1S/C22H21NO3/c24-22(25)14-11-17-9-12-19(13-10-17)23-16-18-5-4-8-21(15-18)26-20-6-2-1-3-7-20/h1-10,12-13,15,23H,11,14,16H2,(H,24,25)

InChI Key

DGENZVKCTGIDRZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylbenzamines. These are aromatic compounds consisting of a benzyl group that is N-linked to a benzamine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylmethylamines

Direct Parent

Phenylbenzamines

Alternative Parents

Substituents

Phenylbenzamine
Diphenylether
Diaryl ether
3-phenylpropanoic-acid
Benzylamine
Phenoxy compound
Phenol ether
Aniline or substituted anilines
Phenylalkylamine
Secondary aliphatic/aromatic amine
Aralkylamine
Amino acid or derivatives
Amino acid
Secondary amine
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Carbonyl group
Organic nitrogen compound
Amine
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)

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	4.91	ALOGPS
logP	4.22	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	3.48	ChemAxon
pKa (Strongest Basic)	5.04	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.56 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	103.01 m³·mol⁻¹	ChemAxon
Polarizability	38.69 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	185.25	30932474
DeepCCS	[M-H]-	182.841	30932474
DeepCCS	[M-2H]-	216.954	30932474
DeepCCS	[M+Na]+	192.307	30932474
AllCCS	[M+H]+	184.9	32859911
AllCCS	[M+H-H2O]+	182.0	32859911
AllCCS	[M+NH4]+	187.6	32859911
AllCCS	[M+Na]+	188.3	32859911
AllCCS	[M-H]-	186.6	32859911
AllCCS	[M+Na-2H]-	185.9	32859911
AllCCS	[M+HCOO]-	185.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-(4-((3-Phenoxybenzyl)amino)phenyl)propanoic acid	OC(=O)CCC1=CC=C(NCC2=CC(OC3=CC=CC=C3)=CC=C2)C=C1	4445.3	Standard polar	33892256
3-(4-((3-Phenoxybenzyl)amino)phenyl)propanoic acid	OC(=O)CCC1=CC=C(NCC2=CC(OC3=CC=CC=C3)=CC=C2)C=C1	3056.6	Standard non polar	33892256
3-(4-((3-Phenoxybenzyl)amino)phenyl)propanoic acid	OC(=O)CCC1=CC=C(NCC2=CC(OC3=CC=CC=C3)=CC=C2)C=C1	3281.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-(4-((3-Phenoxybenzyl)amino)phenyl)propanoic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCC1=CC=C(N(CC2=CC=CC(OC3=CC=CC=C3)=C2)[Si](C)(C)C)C=C1	3215.8	Semi standard non polar	33892256
3-(4-((3-Phenoxybenzyl)amino)phenyl)propanoic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCC1=CC=C(N(CC2=CC=CC(OC3=CC=CC=C3)=C2)[Si](C)(C)C)C=C1	2838.0	Standard non polar	33892256
3-(4-((3-Phenoxybenzyl)amino)phenyl)propanoic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCC1=CC=C(N(CC2=CC=CC(OC3=CC=CC=C3)=C2)[Si](C)(C)C)C=C1	3645.8	Standard polar	33892256
3-(4-((3-Phenoxybenzyl)amino)phenyl)propanoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC=C(N(CC2=CC=CC(OC3=CC=CC=C3)=C2)[Si](C)(C)C(C)(C)C)C=C1	3715.3	Semi standard non polar	33892256
3-(4-((3-Phenoxybenzyl)amino)phenyl)propanoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC=C(N(CC2=CC=CC(OC3=CC=CC=C3)=C2)[Si](C)(C)C(C)(C)C)C=C1	3176.7	Standard non polar	33892256
3-(4-((3-Phenoxybenzyl)amino)phenyl)propanoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC=C(N(CC2=CC=CC(OC3=CC=CC=C3)=C2)[Si](C)(C)C(C)(C)C)C=C1	3762.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(4-((3-Phenoxybenzyl)amino)phenyl)propanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f8l-5689000000-38cd5810feb5d0457ade	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(4-((3-Phenoxybenzyl)amino)phenyl)propanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(4-((3-Phenoxybenzyl)amino)phenyl)propanoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(4-((3-Phenoxybenzyl)amino)phenyl)propanoic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(4-((3-Phenoxybenzyl)amino)phenyl)propanoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(4-((3-Phenoxybenzyl)amino)phenyl)propanoic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-((3-Phenoxybenzyl)amino)phenyl)propanoic acid 10V, Positive-QTOF	splash10-001i-0309000000-8e4839827aace7834b30	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-((3-Phenoxybenzyl)amino)phenyl)propanoic acid 20V, Positive-QTOF	splash10-001i-0903000000-c6d81ce0730fa71e9e87	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-((3-Phenoxybenzyl)amino)phenyl)propanoic acid 40V, Positive-QTOF	splash10-001i-3921000000-70615fe503814f30d8d9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-((3-Phenoxybenzyl)amino)phenyl)propanoic acid 10V, Negative-QTOF	splash10-0002-0009000000-dc9edbba5d6d0b171821	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-((3-Phenoxybenzyl)amino)phenyl)propanoic acid 20V, Negative-QTOF	splash10-0f6t-1109000000-f157a1ee1475c6ab4350	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-((3-Phenoxybenzyl)amino)phenyl)propanoic acid 40V, Negative-QTOF	splash10-0006-9310000000-92be2d161547d3593656	2021-10-12	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

9770191

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11595431

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 3-(4-((3-Phenoxybenzyl)amino)phenyl)propanoic acid (HMDB0252994)

MOL for HMDB0252994 (3-(4-((3-Phenoxybenzyl)amino)phenyl)propanoic acid)

3D MOL for HMDB0252994 (3-(4-((3-Phenoxybenzyl)amino)phenyl)propanoic acid)

3D SDF for HMDB0252994 (3-(4-((3-Phenoxybenzyl)amino)phenyl)propanoic acid)

3D-SDF for HMDB0252994 (3-(4-((3-Phenoxybenzyl)amino)phenyl)propanoic acid)

PDB for HMDB0252994 (3-(4-((3-Phenoxybenzyl)amino)phenyl)propanoic acid)

3D PDB for HMDB0252994 (3-(4-((3-Phenoxybenzyl)amino)phenyl)propanoic acid)

SMILES for HMDB0252994 (3-(4-((3-Phenoxybenzyl)amino)phenyl)propanoic acid)

INCHI for HMDB0252994 (3-(4-((3-Phenoxybenzyl)amino)phenyl)propanoic acid)

Structure for HMDB0252994 (3-(4-((3-Phenoxybenzyl)amino)phenyl)propanoic acid)

3D Structure for HMDB0252994 (3-(4-((3-Phenoxybenzyl)amino)phenyl)propanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra