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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:00:00 UTC

Update Date

2021-09-26 23:16:58 UTC

HMDB ID

HMDB0259430

Secondary Accession Numbers

None

Metabolite Identification

Common Name

D-Phenylalanine, 4-fluoro-N-(((5-(4-fluorophenyl)-2-benzofuranyl)methoxy)carbonyl)-

Description

D-Phenylalanine, 4-fluoro-N-(((5-(4-fluorophenyl)-2-benzofuranyl)methoxy)carbonyl)-, also known as R-3-(4-fluoro-phenyl)-2-(5-(4-fluoro-phenyl)-benzofuran-2-ylmethoxycarbonylamino)-propionic acid, belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on D-Phenylalanine, 4-fluoro-N-(((5-(4-fluorophenyl)-2-benzofuranyl)methoxy)carbonyl)-. This compound has been identified in human blood as reported by (PMID: 31557052 ). D-phenylalanine, 4-fluoro-n-(((5-(4-fluorophenyl)-2-benzofuranyl)methoxy)carbonyl)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically D-Phenylalanine, 4-fluoro-N-(((5-(4-fluorophenyl)-2-benzofuranyl)methoxy)carbonyl)- 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

  Mrv1652309122100002D          

 33 36  0  0  0  0            999 V2000
   -2.8334   -5.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479   -4.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479   -4.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8334   -3.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190   -4.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190   -4.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4045   -5.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6900   -4.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6900   -4.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4045   -3.6406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0244   -3.6406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0244   -5.2906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7389   -4.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7389   -4.0531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4534   -5.2906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1678   -4.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8823   -5.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9686   -6.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7755   -6.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1880   -5.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360   -4.9550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0130   -5.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4255   -6.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0130   -6.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1880   -6.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4255   -7.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2505   -7.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6630   -8.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2505   -9.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4255   -9.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0130   -8.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6630   -9.8549    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624   -3.6406    0.0000 F   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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 19 25  1  0  0  0  0
 24 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
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 29 32  1  0  0  0  0
  3 33  1  0  0  0  0
M  END

HMDB0259430
     RDKit          3D
D-Phenylalanine, 4-fluoro-N-(((5-(4-fluorophenyl)-2-benzofuranyl)methoxy)carb...
 52 55  0  0  0  0  0  0  0  0999 V2000
   -1.1065   -0.4782   -1.5234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5587   -1.6474   -1.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8237   -1.9350   -0.8596 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6745   -0.9090   -0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9343   -0.8437   -1.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9043    0.1561   -0.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8518    1.4601   -1.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7308    2.4225   -0.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7283    2.1414    0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6050    3.1091    0.4960 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7879    0.8506    0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9000   -0.1366    0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8918   -1.1637    1.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3792   -2.1535    1.7013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6789   -0.2981    1.8656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7800   -2.6636   -1.9776 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4551   -2.3519   -2.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3840   -1.7008   -1.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6528   -1.2718   -1.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2217   -0.7252   -0.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4593   -0.1465   -0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7744    0.3344    0.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0883    0.9330    0.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2196    1.9465    1.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4384    2.5334    2.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5557    2.1164    1.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7538    2.7044    1.5931 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3922    1.0958    0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1833    0.4909    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8254    0.2219    1.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5829   -0.3553    1.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2657   -0.8404    0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142   -1.4187   -0.3332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1548   -2.9127   -0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1358    0.0649   -0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6322   -0.5977   -2.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4307   -1.8348   -1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0615    1.6994   -1.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6294    3.4080   -1.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5831    0.6459    1.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0001   -1.1442    0.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1586   -0.5861    2.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889   -3.3223   -2.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3627   -1.7113   -3.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1317   -1.3491   -2.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1812   -0.0742   -1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3658    2.2895    2.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4947    3.3220    2.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2705    0.7610   -0.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0394   -0.2980   -0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0804    0.6002    2.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8402   -0.4377    2.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  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
  9 11  1  0
 11 12  2  0
  4 13  1  0
 13 14  2  0
 13 15  1  0
  2 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  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 22 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 12  6  1  0
 33 18  1  0
 32 20  1  0
 29 23  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  7 38  1  0
  8 39  1  0
 11 40  1  0
 12 41  1  0
 15 42  1  0
 17 43  1  0
 17 44  1  0
 19 45  1  0
 21 46  1  0
 24 47  1  0
 25 48  1  0
 28 49  1  0
 29 50  1  0
 30 51  1  0
 31 52  1  0
M  END

  Mrv1652309122100002D          

 33 36  0  0  0  0            999 V2000
   -2.8334   -5.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479   -4.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479   -4.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8334   -3.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190   -4.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190   -4.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4045   -5.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6900   -4.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6900   -4.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4045   -3.6406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0244   -3.6406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0244   -5.2906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7389   -4.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7389   -4.0531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4534   -5.2906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1678   -4.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8823   -5.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9686   -6.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7755   -6.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1880   -5.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360   -4.9550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0130   -5.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4255   -6.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0130   -6.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1880   -6.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4255   -7.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2505   -7.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6630   -8.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2505   -9.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4255   -9.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0130   -8.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6630   -9.8549    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624   -3.6406    0.0000 F   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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 19 25  1  0  0  0  0
 24 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
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 29 32  1  0  0  0  0
  3 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259430

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C(CC1=CC=C(F)C=C1)NC(=O)OCC1=CC2=C(O1)C=CC(=C2)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H19F2NO5/c26-19-6-1-15(2-7-19)11-22(24(29)30)28-25(31)32-14-21-13-18-12-17(5-10-23(18)33-21)16-3-8-20(27)9-4-16/h1-10,12-13,22H,11,14H2,(H,28,31)(H,29,30)

> <INCHI_KEY>
IDONYPMIPXYFLY-UHFFFAOYSA-N

> <FORMULA>
C25H19F2NO5

> <MOLECULAR_WEIGHT>
451.426

> <EXACT_MASS>
451.123129042

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
44.557558102328485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-fluorophenyl)-2-[({[5-(4-fluorophenyl)-1-benzofuran-2-yl]methoxy}carbonyl)amino]propanoic acid

> <ALOGPS_LOGP>
4.43

> <JCHEM_LOGP>
5.251979668333334

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.454730297785122

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.057938759877362

> <JCHEM_PKA_STRONGEST_BASIC>
-2.975698844495343

> <JCHEM_POLAR_SURFACE_AREA>
88.77000000000001

> <JCHEM_REFRACTIVITY>
115.08390000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-fluorophenyl)-2-[({[5-(4-fluorophenyl)-1-benzofuran-2-yl]methoxy}carbonyl)amino]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259430
     RDKit          3D
D-Phenylalanine, 4-fluoro-N-(((5-(4-fluorophenyl)-2-benzofuranyl)methoxy)carb...
 52 55  0  0  0  0  0  0  0  0999 V2000
   -1.1065   -0.4782   -1.5234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5587   -1.6474   -1.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8237   -1.9350   -0.8596 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6745   -0.9090   -0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9343   -0.8437   -1.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9043    0.1561   -0.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8518    1.4601   -1.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7308    2.4225   -0.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7283    2.1414    0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6050    3.1091    0.4960 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7879    0.8506    0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9000   -0.1366    0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8918   -1.1637    1.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3792   -2.1535    1.7013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6789   -0.2981    1.8656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7800   -2.6636   -1.9776 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4551   -2.3519   -2.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3840   -1.7008   -1.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6528   -1.2718   -1.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2217   -0.7252   -0.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4593   -0.1465   -0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7744    0.3344    0.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0883    0.9330    0.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2196    1.9465    1.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4384    2.5334    2.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5557    2.1164    1.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7538    2.7044    1.5931 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3922    1.0958    0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1833    0.4909    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8254    0.2219    1.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5829   -0.3553    1.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2657   -0.8404    0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142   -1.4187   -0.3332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1548   -2.9127   -0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1358    0.0649   -0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6322   -0.5977   -2.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4307   -1.8348   -1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0615    1.6994   -1.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6294    3.4080   -1.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5831    0.6459    1.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0001   -1.1442    0.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1586   -0.5861    2.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889   -3.3223   -2.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3627   -1.7113   -3.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1317   -1.3491   -2.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1812   -0.0742   -1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3658    2.2895    2.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4947    3.3220    2.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2705    0.7610   -0.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0394   -0.2980   -0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0804    0.6002    2.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8402   -0.4377    2.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  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
  9 11  1  0
 11 12  2  0
  4 13  1  0
 13 14  2  0
 13 15  1  0
  2 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  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 22 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 12  6  1  0
 33 18  1  0
 32 20  1  0
 29 23  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  7 38  1  0
  8 39  1  0
 11 40  1  0
 12 41  1  0
 15 42  1  0
 17 43  1  0
 17 44  1  0
 19 45  1  0
 21 46  1  0
 24 47  1  0
 25 48  1  0
 28 49  1  0
 29 50  1  0
 30 51  1  0
 31 52  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0      -5.289  -9.876   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.623  -9.106   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.623  -7.566   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.289  -6.796   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.955  -7.566   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.955  -9.106   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.622  -9.876   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.288  -9.106   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.288  -7.566   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.622  -6.796   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.046  -6.796   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       0.046  -9.876   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       1.379  -9.106   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.379  -7.566   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       2.713  -9.876   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.047  -9.106   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.380  -9.876   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.541 -11.407   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.048 -11.727   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.818 -10.394   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.787  -9.249   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.358 -10.394   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.128 -11.727   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.358 -13.061   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.818 -13.061   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.128 -14.395   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.668 -14.395   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.438 -15.729   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.668 -17.062   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.128 -17.062   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.358 -15.729   0.000  0.00  0.00           C+0
HETATM   32  F   UNK     0      12.438 -18.396   0.000  0.00  0.00           F+0
HETATM   33  F   UNK     0      -7.956  -6.796   0.000  0.00  0.00           F+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   33                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    8   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   17                                                       
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   19                                                       
CONECT   26   24   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
CONECT   32   29                                                            
CONECT   33    3                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0259430
HETATM    1  O1  UNL     1      -1.107  -0.478  -1.523  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.559  -1.647  -1.453  1.00  0.00           C  
HETATM    3  N1  UNL     1      -2.824  -1.935  -0.860  1.00  0.00           N  
HETATM    4  C2  UNL     1      -3.675  -0.909  -0.299  1.00  0.00           C  
HETATM    5  C3  UNL     1      -4.934  -0.844  -1.121  1.00  0.00           C  
HETATM    6  C4  UNL     1      -5.904   0.156  -0.675  1.00  0.00           C  
HETATM    7  C5  UNL     1      -5.852   1.460  -1.171  1.00  0.00           C  
HETATM    8  C6  UNL     1      -6.731   2.423  -0.790  1.00  0.00           C  
HETATM    9  C7  UNL     1      -7.728   2.141   0.119  1.00  0.00           C  
HETATM   10  F1  UNL     1      -8.605   3.109   0.496  1.00  0.00           F  
HETATM   11  C8  UNL     1      -7.788   0.851   0.616  1.00  0.00           C  
HETATM   12  C9  UNL     1      -6.900  -0.137   0.237  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.892  -1.164   1.127  1.00  0.00           C  
HETATM   14  O2  UNL     1      -3.379  -2.153   1.701  1.00  0.00           O  
HETATM   15  O3  UNL     1      -4.679  -0.298   1.866  1.00  0.00           O  
HETATM   16  O4  UNL     1      -0.780  -2.664  -1.978  1.00  0.00           O  
HETATM   17  C11 UNL     1       0.455  -2.352  -2.554  1.00  0.00           C  
HETATM   18  C12 UNL     1       1.384  -1.701  -1.590  1.00  0.00           C  
HETATM   19  C13 UNL     1       2.653  -1.272  -1.919  1.00  0.00           C  
HETATM   20  C14 UNL     1       3.222  -0.725  -0.800  1.00  0.00           C  
HETATM   21  C15 UNL     1       4.459  -0.147  -0.548  1.00  0.00           C  
HETATM   22  C16 UNL     1       4.774   0.334   0.708  1.00  0.00           C  
HETATM   23  C17 UNL     1       6.088   0.933   0.917  1.00  0.00           C  
HETATM   24  C18 UNL     1       6.220   1.946   1.850  1.00  0.00           C  
HETATM   25  C19 UNL     1       7.438   2.533   2.073  1.00  0.00           C  
HETATM   26  C20 UNL     1       8.556   2.116   1.364  1.00  0.00           C  
HETATM   27  F2  UNL     1       9.754   2.704   1.593  1.00  0.00           F  
HETATM   28  C21 UNL     1       8.392   1.096   0.433  1.00  0.00           C  
HETATM   29  C22 UNL     1       7.183   0.491   0.190  1.00  0.00           C  
HETATM   30  C23 UNL     1       3.825   0.222   1.699  1.00  0.00           C  
HETATM   31  C24 UNL     1       2.583  -0.355   1.459  1.00  0.00           C  
HETATM   32  C25 UNL     1       2.266  -0.840   0.191  1.00  0.00           C  
HETATM   33  O5  UNL     1       1.214  -1.419  -0.333  1.00  0.00           O  
HETATM   34  H1  UNL     1      -3.155  -2.913  -0.824  1.00  0.00           H  
HETATM   35  H2  UNL     1      -3.136   0.065  -0.436  1.00  0.00           H  
HETATM   36  H3  UNL     1      -4.632  -0.598  -2.160  1.00  0.00           H  
HETATM   37  H4  UNL     1      -5.431  -1.835  -1.181  1.00  0.00           H  
HETATM   38  H5  UNL     1      -5.061   1.699  -1.896  1.00  0.00           H  
HETATM   39  H6  UNL     1      -6.629   3.408  -1.215  1.00  0.00           H  
HETATM   40  H7  UNL     1      -8.583   0.646   1.335  1.00  0.00           H  
HETATM   41  H8  UNL     1      -7.000  -1.144   0.667  1.00  0.00           H  
HETATM   42  H9  UNL     1      -5.159  -0.586   2.718  1.00  0.00           H  
HETATM   43  H10 UNL     1       0.889  -3.322  -2.928  1.00  0.00           H  
HETATM   44  H11 UNL     1       0.363  -1.711  -3.459  1.00  0.00           H  
HETATM   45  H12 UNL     1       3.132  -1.349  -2.897  1.00  0.00           H  
HETATM   46  H13 UNL     1       5.181  -0.074  -1.348  1.00  0.00           H  
HETATM   47  H14 UNL     1       5.366   2.289   2.416  1.00  0.00           H  
HETATM   48  H15 UNL     1       7.495   3.322   2.812  1.00  0.00           H  
HETATM   49  H16 UNL     1       9.270   0.761  -0.131  1.00  0.00           H  
HETATM   50  H17 UNL     1       7.039  -0.298  -0.525  1.00  0.00           H  
HETATM   51  H18 UNL     1       4.080   0.600   2.677  1.00  0.00           H  
HETATM   52  H19 UNL     1       1.840  -0.438   2.255  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   16
CONECT    3    4   34
CONECT    4    5   13   35
CONECT    5    6   36   37
CONECT    6    7    7   12
CONECT    7    8   38
CONECT    8    9    9   39
CONECT    9   10   11
CONECT   11   12   12   40
CONECT   12   41
CONECT   13   14   14   15
CONECT   15   42
CONECT   16   17
CONECT   17   18   43   44
CONECT   18   19   19   33
CONECT   19   20   45
CONECT   20   21   21   32
CONECT   21   22   46
CONECT   22   23   30   30
CONECT   23   24   24   29
CONECT   24   25   47
CONECT   25   26   26   48
CONECT   26   27   28
CONECT   28   29   29   49
CONECT   29   50
CONECT   30   31   51
CONECT   31   32   32   52
CONECT   32   33
END

HMDB0259430
     RDKit          3D
D-Phenylalanine, 4-fluoro-N-(((5-(4-fluorophenyl)-2-benzofuranyl)methoxy)carb...
 52 55  0  0  0  0  0  0  0  0999 V2000
   -1.1065   -0.4782   -1.5234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5587   -1.6474   -1.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8237   -1.9350   -0.8596 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6745   -0.9090   -0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9343   -0.8437   -1.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9043    0.1561   -0.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8518    1.4601   -1.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7308    2.4225   -0.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7283    2.1414    0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6050    3.1091    0.4960 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7879    0.8506    0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9000   -0.1366    0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8918   -1.1637    1.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3792   -2.1535    1.7013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6789   -0.2981    1.8656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7800   -2.6636   -1.9776 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4551   -2.3519   -2.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3840   -1.7008   -1.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6528   -1.2718   -1.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2217   -0.7252   -0.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4593   -0.1465   -0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7744    0.3344    0.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0883    0.9330    0.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2196    1.9465    1.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4384    2.5334    2.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5557    2.1164    1.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7538    2.7044    1.5931 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3922    1.0958    0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1833    0.4909    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8254    0.2219    1.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5829   -0.3553    1.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2657   -0.8404    0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142   -1.4187   -0.3332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1548   -2.9127   -0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1358    0.0649   -0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6322   -0.5977   -2.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4307   -1.8348   -1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0615    1.6994   -1.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6294    3.4080   -1.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5831    0.6459    1.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0001   -1.1442    0.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1586   -0.5861    2.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889   -3.3223   -2.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3627   -1.7113   -3.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1317   -1.3491   -2.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1812   -0.0742   -1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3658    2.2895    2.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4947    3.3220    2.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2705    0.7610   -0.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0394   -0.2980   -0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0804    0.6002    2.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8402   -0.4377    2.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  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
  9 11  1  0
 11 12  2  0
  4 13  1  0
 13 14  2  0
 13 15  1  0
  2 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  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 22 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 12  6  1  0
 33 18  1  0
 32 20  1  0
 29 23  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  7 38  1  0
  8 39  1  0
 11 40  1  0
 12 41  1  0
 15 42  1  0
 17 43  1  0
 17 44  1  0
 19 45  1  0
 21 46  1  0
 24 47  1  0
 25 48  1  0
 28 49  1  0
 29 50  1  0
 30 51  1  0
 31 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(4-Fluorophenyl)-2-[({[5-(4-fluorophenyl)-1-benzofuran-2-yl]methoxy}(hydroxy)methylidene)amino]propanoate	HMDB
R-3-(4-Fluoro-phenyl)-2-(5-(4-fluoro-phenyl)-benzofuran-2-ylmethoxycarbonylamino)-propionic acid	HMDB

Chemical Formula

C₂₅H₁₉F₂NO₅

Average Molecular Weight

451.426

Monoisotopic Molecular Weight

451.123129042

IUPAC Name

3-(4-fluorophenyl)-2-[({[5-(4-fluorophenyl)-1-benzofuran-2-yl]methoxy}carbonyl)amino]propanoic acid

Traditional Name

3-(4-fluorophenyl)-2-[({[5-(4-fluorophenyl)-1-benzofuran-2-yl]methoxy}carbonyl)amino]propanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C(CC1=CC=C(F)C=C1)NC(=O)OCC1=CC2=C(O1)C=CC(=C2)C1=CC=C(F)C=C1

InChI Identifier

InChI=1S/C25H19F2NO5/c26-19-6-1-15(2-7-19)11-22(24(29)30)28-25(31)32-14-21-13-18-12-17(5-10-23(18)33-21)16-3-8-20(27)9-4-16/h1-10,12-13,22H,11,14H2,(H,28,31)(H,29,30)

InChI Key

IDONYPMIPXYFLY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Phenylalanine and derivatives

Alternative Parents

Substituents

Phenylalanine or derivatives
Phenylbenzofuran
3-phenylpropanoic-acid
Amphetamine or derivatives
Benzofuran
Fluorobenzene
Halobenzene
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Carbamic acid ester
Furan
Oxacycle
Carboxylic acid
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organooxygen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Organic oxide
Organohalogen compound
Organofluoride
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	4.43	ALOGPS
logP	5.25	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	4.06	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	88.77 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	115.08 m³·mol⁻¹	ChemAxon
Polarizability	44.56 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	205.047	30932474
DeepCCS	[M-H]-	202.652	30932474
DeepCCS	[M-2H]-	235.536	30932474
DeepCCS	[M+Na]+	211.181	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
D-Phenylalanine, 4-fluoro-N-(((5-(4-fluorophenyl)-2-benzofuranyl)methoxy)carbonyl)-	OC(=O)C(CC1=CC=C(F)C=C1)NC(=O)OCC1=CC2=C(O1)C=CC(=C2)C1=CC=C(F)C=C1	5285.0	Standard polar	33892256
D-Phenylalanine, 4-fluoro-N-(((5-(4-fluorophenyl)-2-benzofuranyl)methoxy)carbonyl)-	OC(=O)C(CC1=CC=C(F)C=C1)NC(=O)OCC1=CC2=C(O1)C=CC(=C2)C1=CC=C(F)C=C1	3156.2	Standard non polar	33892256
D-Phenylalanine, 4-fluoro-N-(((5-(4-fluorophenyl)-2-benzofuranyl)methoxy)carbonyl)-	OC(=O)C(CC1=CC=C(F)C=C1)NC(=O)OCC1=CC2=C(O1)C=CC(=C2)C1=CC=C(F)C=C1	3643.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
D-Phenylalanine, 4-fluoro-N-(((5-(4-fluorophenyl)-2-benzofuranyl)methoxy)carbonyl)-,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(F)C=C1)N(C(=O)OCC1=CC2=CC(C3=CC=C(F)C=C3)=CC=C2O1)[Si](C)(C)C	3642.4	Semi standard non polar	33892256
D-Phenylalanine, 4-fluoro-N-(((5-(4-fluorophenyl)-2-benzofuranyl)methoxy)carbonyl)-,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(F)C=C1)N(C(=O)OCC1=CC2=CC(C3=CC=C(F)C=C3)=CC=C2O1)[Si](C)(C)C	3504.7	Standard non polar	33892256
D-Phenylalanine, 4-fluoro-N-(((5-(4-fluorophenyl)-2-benzofuranyl)methoxy)carbonyl)-,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(F)C=C1)N(C(=O)OCC1=CC2=CC(C3=CC=C(F)C=C3)=CC=C2O1)[Si](C)(C)C	4292.4	Standard polar	33892256
D-Phenylalanine, 4-fluoro-N-(((5-(4-fluorophenyl)-2-benzofuranyl)methoxy)carbonyl)-,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(F)C=C1)N(C(=O)OCC1=CC2=CC(C3=CC=C(F)C=C3)=CC=C2O1)[Si](C)(C)C(C)(C)C	4149.2	Semi standard non polar	33892256
D-Phenylalanine, 4-fluoro-N-(((5-(4-fluorophenyl)-2-benzofuranyl)methoxy)carbonyl)-,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(F)C=C1)N(C(=O)OCC1=CC2=CC(C3=CC=C(F)C=C3)=CC=C2O1)[Si](C)(C)C(C)(C)C	3931.3	Standard non polar	33892256
D-Phenylalanine, 4-fluoro-N-(((5-(4-fluorophenyl)-2-benzofuranyl)methoxy)carbonyl)-,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(F)C=C1)N(C(=O)OCC1=CC2=CC(C3=CC=C(F)C=C3)=CC=C2O1)[Si](C)(C)C(C)(C)C	4378.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - D-Phenylalanine, 4-fluoro-N-(((5-(4-fluorophenyl)-2-benzofuranyl)methoxy)carbonyl)- GC-MS (Non-derivatized) - 70eV, Positive	splash10-056r-1890200000-448f277c806b5449d9bf	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Phenylalanine, 4-fluoro-N-(((5-(4-fluorophenyl)-2-benzofuranyl)methoxy)carbonyl)- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Phenylalanine, 4-fluoro-N-(((5-(4-fluorophenyl)-2-benzofuranyl)methoxy)carbonyl)- GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Phenylalanine, 4-fluoro-N-(((5-(4-fluorophenyl)-2-benzofuranyl)methoxy)carbonyl)- GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Phenylalanine, 4-fluoro-N-(((5-(4-fluorophenyl)-2-benzofuranyl)methoxy)carbonyl)- GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Phenylalanine, 4-fluoro-N-(((5-(4-fluorophenyl)-2-benzofuranyl)methoxy)carbonyl)- GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	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

8379810

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10204312

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 D-Phenylalanine, 4-fluoro-N-(((5-(4-fluorophenyl)-2-benzofuranyl)methoxy)carbonyl)- (HMDB0259430)

MOL for HMDB0259430 (D-Phenylalanine, 4-fluoro-N-(((5-(4-fluorophenyl)-2-benzofuranyl)methoxy)carbonyl)-)

3D MOL for HMDB0259430 (D-Phenylalanine, 4-fluoro-N-(((5-(4-fluorophenyl)-2-benzofuranyl)methoxy)carbonyl)-)

3D SDF for HMDB0259430 (D-Phenylalanine, 4-fluoro-N-(((5-(4-fluorophenyl)-2-benzofuranyl)methoxy)carbonyl)-)

3D-SDF for HMDB0259430 (D-Phenylalanine, 4-fluoro-N-(((5-(4-fluorophenyl)-2-benzofuranyl)methoxy)carbonyl)-)

PDB for HMDB0259430 (D-Phenylalanine, 4-fluoro-N-(((5-(4-fluorophenyl)-2-benzofuranyl)methoxy)carbonyl)-)

3D PDB for HMDB0259430 (D-Phenylalanine, 4-fluoro-N-(((5-(4-fluorophenyl)-2-benzofuranyl)methoxy)carbonyl)-)

SMILES for HMDB0259430 (D-Phenylalanine, 4-fluoro-N-(((5-(4-fluorophenyl)-2-benzofuranyl)methoxy)carbonyl)-)

INCHI for HMDB0259430 (D-Phenylalanine, 4-fluoro-N-(((5-(4-fluorophenyl)-2-benzofuranyl)methoxy)carbonyl)-)

Structure for HMDB0259430 (D-Phenylalanine, 4-fluoro-N-(((5-(4-fluorophenyl)-2-benzofuranyl)methoxy)carbonyl)-)

3D Structure for HMDB0259430 (D-Phenylalanine, 4-fluoro-N-(((5-(4-fluorophenyl)-2-benzofuranyl)methoxy)carbonyl)-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra