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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-08-28 18:44:09 UTC

Update Date

2021-09-26 22:47:35 UTC

HMDB ID

HMDB0242230

Secondary Accession Numbers

None

Metabolite Identification

Common Name

((4-(3-(4-Fluoro-alpha-hydroxybenzyl)-4-hydroxyphenoxy)-3,5-dimethylphenyl)amino)oxoacetate

Description

((4-(3-(4-Fluoro-alpha-hydroxybenzyl)-4-hydroxyphenoxy)-3,5-dimethylphenyl)amino)oxoacetate, also known as axitrome, belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Based on a literature review very few articles have been published on ((4-(3-(4-Fluoro-alpha-hydroxybenzyl)-4-hydroxyphenoxy)-3,5-dimethylphenyl)amino)oxoacetate. This compound has been identified in human blood as reported by (PMID: 31557052 ). ((4-(3-(4-fluoro-alpha-hydroxybenzyl)-4-hydroxyphenoxy)-3,5-dimethylphenyl)amino)oxoacetate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically ((4-(3-(4-Fluoro-alpha-hydroxybenzyl)-4-hydroxyphenoxy)-3,5-dimethylphenyl)amino)oxoacetate 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


  Mrv1652308282120542D          

 31 33  0  0  0  0            999 V2000
    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 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
    4.2868   -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
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   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   -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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   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
    2.1434   -0.4125    0.0000 O   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
    0.7145   -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 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   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
    5.0013   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  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
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 11 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
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 16 24  1  0  0  0  0
  6 25  1  0  0  0  0
  4 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END

HMDB0242230
     RDKit          3D
((4-(3-(4-Fluoro-alpha-hydroxybenzyl)-4-hydroxyphenoxy)-3,5-dimethylphenyl)am...
 51 53  0  0  0  0  0  0  0  0999 V2000
    1.4274    1.7744    1.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    1.2428    0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1652    0.3399    0.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8465   -0.2047   -0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9137   -1.1265   -0.1733 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2849   -1.7850    0.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6953   -1.6241    2.0940 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4310   -2.7219    0.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0306   -2.8993   -0.1235 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7913   -3.3689    2.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4458    0.1703   -1.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4059    1.0518   -1.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0184    1.4189   -3.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    1.6027   -0.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6850    2.4787   -0.8206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6485    2.1409   -0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5872    3.1448   -1.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9257    2.8375   -1.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3921    1.5390   -1.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7539    1.2986   -1.3516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4687    0.5315   -1.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9786   -0.8604   -0.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9290   -1.7793   -1.1432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6563   -1.1914    0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9645   -0.2611    1.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6083   -0.6104    2.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9526   -1.9144    2.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5814   -2.3102    3.8148 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6528   -2.8651    1.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0056   -2.5015    0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1265    0.8478   -0.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1233    2.3134    2.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9620    0.9678    2.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6090    2.4673    1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4344    0.0958    1.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4846   -1.3390   -1.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7479   -3.3354    2.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9762   -0.2531   -2.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2054    0.7303   -3.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5907    2.4276   -3.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8639    1.2800   -3.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2337    4.1834   -1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6645    3.6297   -1.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1325    0.3643   -1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6854   -1.0504   -1.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3598   -1.6972   -0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7064    0.7911    1.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8410    0.1426    3.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9253   -3.8972    1.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7675   -3.2465   -0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4075    0.0598   -0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
  4 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 21 31  2  0
 14  2  1  0
 31 16  1  0
 30 24  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  5 36  1  0
 10 37  1  0
 11 38  1  0
 13 39  1  0
 13 40  1  0
 13 41  1  0
 17 42  1  0
 18 43  1  0
 20 44  1  0
 22 45  1  0
 23 46  1  0
 25 47  1  0
 26 48  1  0
 29 49  1  0
 30 50  1  0
 31 51  1  0
M  END


  Mrv1652308282120542D          

 31 33  0  0  0  0            999 V2000
    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 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
    4.2868   -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
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   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   -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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   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
    2.1434   -0.4125    0.0000 O   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
    0.7145   -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 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   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
    5.0013   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  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
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 11 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
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 16 24  1  0  0  0  0
  6 25  1  0  0  0  0
  4 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242230

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(NC(=O)C(O)=O)=CC(C)=C1OC1=CC(C(O)C2=CC=C(F)C=C2)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H20FNO6/c1-12-9-16(25-22(28)23(29)30)10-13(2)21(12)31-17-7-8-19(26)18(11-17)20(27)14-3-5-15(24)6-4-14/h3-11,20,26-27H,1-2H3,(H,25,28)(H,29,30)

> <INCHI_KEY>
JLRFZRFZFZGWFE-UHFFFAOYSA-N

> <FORMULA>
C23H20FNO6

> <MOLECULAR_WEIGHT>
425.412

> <EXACT_MASS>
425.127465531

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
42.28813435287701

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(4-{3-[(4-fluorophenyl)(hydroxy)methyl]-4-hydroxyphenoxy}-3,5-dimethylphenyl)carbamoyl]formic acid

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
4.553707324666666

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.007083160079448

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3848146925782796

> <JCHEM_PKA_STRONGEST_BASIC>
-3.499573419944496

> <JCHEM_POLAR_SURFACE_AREA>
116.08999999999999

> <JCHEM_REFRACTIVITY>
112.3351

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(4-{3-[(4-fluorophenyl)(hydroxy)methyl]-4-hydroxyphenoxy}-3,5-dimethylphenyl)carbamoyl]formic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242230
     RDKit          3D
((4-(3-(4-Fluoro-alpha-hydroxybenzyl)-4-hydroxyphenoxy)-3,5-dimethylphenyl)am...
 51 53  0  0  0  0  0  0  0  0999 V2000
    1.4274    1.7744    1.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    1.2428    0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1652    0.3399    0.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8465   -0.2047   -0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9137   -1.1265   -0.1733 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2849   -1.7850    0.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6953   -1.6241    2.0940 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4310   -2.7219    0.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0306   -2.8993   -0.1235 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7913   -3.3689    2.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4458    0.1703   -1.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4059    1.0518   -1.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0184    1.4189   -3.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    1.6027   -0.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6850    2.4787   -0.8206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6485    2.1409   -0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5872    3.1448   -1.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9257    2.8375   -1.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3921    1.5390   -1.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7539    1.2986   -1.3516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4687    0.5315   -1.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9786   -0.8604   -0.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9290   -1.7793   -1.1432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6563   -1.1914    0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9645   -0.2611    1.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6083   -0.6104    2.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9526   -1.9144    2.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5814   -2.3102    3.8148 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6528   -2.8651    1.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0056   -2.5015    0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1265    0.8478   -0.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1233    2.3134    2.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9620    0.9678    2.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6090    2.4673    1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4344    0.0958    1.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4846   -1.3390   -1.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7479   -3.3354    2.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9762   -0.2531   -2.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2054    0.7303   -3.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5907    2.4276   -3.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8639    1.2800   -3.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2337    4.1834   -1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6645    3.6297   -1.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1325    0.3643   -1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6854   -1.0504   -1.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3598   -1.6972   -0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7064    0.7911    1.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8410    0.1426    3.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9253   -3.8972    1.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7675   -3.2465   -0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4075    0.0598   -0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
  4 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 21 31  2  0
 14  2  1  0
 31 16  1  0
 30 24  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  5 36  1  0
 10 37  1  0
 11 38  1  0
 13 39  1  0
 13 40  1  0
 13 41  1  0
 17 42  1  0
 18 43  1  0
 20 44  1  0
 22 45  1  0
 23 46  1  0
 25 47  1  0
 26 48  1  0
 29 49  1  0
 30 50  1  0
 31 51  1  0
M  END

HEADER    PROTEIN                                 28-AUG-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-AUG-21         0                                  
HETATM    1  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002  -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       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   23  F   UNK     0       1.334   3.850   0.000  0.00  0.00           F+0
HETATM   24  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       9.336 -10.010   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      13.337  -9.240   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      12.003 -11.550   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   26                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   25                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   12                                                            
CONECT   16   11   17   24                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   20                                                            
CONECT   24   16                                                            
CONECT   25    6                                                            
CONECT   26    4   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0242230
HETATM    1  C1  UNL     1       1.427   1.774   1.844  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.100   1.243   0.632  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.165   0.340   0.792  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.846  -0.205  -0.268  1.00  0.00           C  
HETATM    5  N1  UNL     1       4.914  -1.127  -0.173  1.00  0.00           N  
HETATM    6  C5  UNL     1       5.285  -1.785   0.996  1.00  0.00           C  
HETATM    7  O1  UNL     1       4.695  -1.624   2.094  1.00  0.00           O  
HETATM    8  C6  UNL     1       6.431  -2.722   0.944  1.00  0.00           C  
HETATM    9  O2  UNL     1       7.031  -2.899  -0.124  1.00  0.00           O  
HETATM   10  O3  UNL     1       6.791  -3.369   2.102  1.00  0.00           O  
HETATM   11  C7  UNL     1       3.446   0.170  -1.549  1.00  0.00           C  
HETATM   12  C8  UNL     1       2.406   1.052  -1.694  1.00  0.00           C  
HETATM   13  C9  UNL     1       2.018   1.419  -3.086  1.00  0.00           C  
HETATM   14  C10 UNL     1       1.717   1.603  -0.638  1.00  0.00           C  
HETATM   15  O4  UNL     1       0.685   2.479  -0.821  1.00  0.00           O  
HETATM   16  C11 UNL     1      -0.649   2.141  -0.947  1.00  0.00           C  
HETATM   17  C12 UNL     1      -1.587   3.145  -1.132  1.00  0.00           C  
HETATM   18  C13 UNL     1      -2.926   2.838  -1.261  1.00  0.00           C  
HETATM   19  C14 UNL     1      -3.392   1.539  -1.214  1.00  0.00           C  
HETATM   20  O5  UNL     1      -4.754   1.299  -1.352  1.00  0.00           O  
HETATM   21  C15 UNL     1      -2.469   0.532  -1.030  1.00  0.00           C  
HETATM   22  C16 UNL     1      -2.979  -0.860  -0.972  1.00  0.00           C  
HETATM   23  O6  UNL     1      -1.929  -1.779  -1.143  1.00  0.00           O  
HETATM   24  C17 UNL     1      -3.656  -1.191   0.299  1.00  0.00           C  
HETATM   25  C18 UNL     1      -3.964  -0.261   1.255  1.00  0.00           C  
HETATM   26  C19 UNL     1      -4.608  -0.610   2.439  1.00  0.00           C  
HETATM   27  C20 UNL     1      -4.953  -1.914   2.677  1.00  0.00           C  
HETATM   28  F1  UNL     1      -5.581  -2.310   3.815  1.00  0.00           F  
HETATM   29  C21 UNL     1      -4.653  -2.865   1.731  1.00  0.00           C  
HETATM   30  C22 UNL     1      -4.006  -2.501   0.545  1.00  0.00           C  
HETATM   31  C23 UNL     1      -1.127   0.848  -0.902  1.00  0.00           C  
HETATM   32  H1  UNL     1       2.123   2.313   2.513  1.00  0.00           H  
HETATM   33  H2  UNL     1       0.962   0.968   2.449  1.00  0.00           H  
HETATM   34  H3  UNL     1       0.609   2.467   1.566  1.00  0.00           H  
HETATM   35  H4  UNL     1       3.434   0.096   1.803  1.00  0.00           H  
HETATM   36  H5  UNL     1       5.485  -1.339  -1.048  1.00  0.00           H  
HETATM   37  H6  UNL     1       7.748  -3.335   2.415  1.00  0.00           H  
HETATM   38  H7  UNL     1       3.976  -0.253  -2.405  1.00  0.00           H  
HETATM   39  H8  UNL     1       1.205   0.730  -3.443  1.00  0.00           H  
HETATM   40  H9  UNL     1       1.591   2.428  -3.110  1.00  0.00           H  
HETATM   41  H10 UNL     1       2.864   1.280  -3.801  1.00  0.00           H  
HETATM   42  H11 UNL     1      -1.234   4.183  -1.171  1.00  0.00           H  
HETATM   43  H12 UNL     1      -3.664   3.630  -1.406  1.00  0.00           H  
HETATM   44  H13 UNL     1      -5.132   0.364  -1.324  1.00  0.00           H  
HETATM   45  H14 UNL     1      -3.685  -1.050  -1.816  1.00  0.00           H  
HETATM   46  H15 UNL     1      -1.360  -1.697  -0.334  1.00  0.00           H  
HETATM   47  H16 UNL     1      -3.706   0.791   1.112  1.00  0.00           H  
HETATM   48  H17 UNL     1      -4.841   0.143   3.179  1.00  0.00           H  
HETATM   49  H18 UNL     1      -4.925  -3.897   1.920  1.00  0.00           H  
HETATM   50  H19 UNL     1      -3.767  -3.246  -0.203  1.00  0.00           H  
HETATM   51  H20 UNL     1      -0.407   0.060  -0.759  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    3   14
CONECT    3    4   35
CONECT    4    5   11   11
CONECT    5    6   36
CONECT    6    7    7    8
CONECT    8    9    9   10
CONECT   10   37
CONECT   11   12   38
CONECT   12   13   14   14
CONECT   13   39   40   41
CONECT   14   15
CONECT   15   16
CONECT   16   17   17   31
CONECT   17   18   42
CONECT   18   19   19   43
CONECT   19   20   21
CONECT   20   44
CONECT   21   22   31   31
CONECT   22   23   24   45
CONECT   23   46
CONECT   24   25   25   30
CONECT   25   26   47
CONECT   26   27   27   48
CONECT   27   28   29
CONECT   29   30   30   49
CONECT   30   50
CONECT   31   51
END

HMDB0242230
     RDKit          3D
((4-(3-(4-Fluoro-alpha-hydroxybenzyl)-4-hydroxyphenoxy)-3,5-dimethylphenyl)am...
 51 53  0  0  0  0  0  0  0  0999 V2000
    1.4274    1.7744    1.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    1.2428    0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1652    0.3399    0.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8465   -0.2047   -0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9137   -1.1265   -0.1733 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2849   -1.7850    0.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6953   -1.6241    2.0940 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4310   -2.7219    0.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0306   -2.8993   -0.1235 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7913   -3.3689    2.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4458    0.1703   -1.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4059    1.0518   -1.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0184    1.4189   -3.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    1.6027   -0.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6850    2.4787   -0.8206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6485    2.1409   -0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5872    3.1448   -1.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9257    2.8375   -1.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3921    1.5390   -1.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7539    1.2986   -1.3516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4687    0.5315   -1.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9786   -0.8604   -0.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9290   -1.7793   -1.1432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6563   -1.1914    0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9645   -0.2611    1.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6083   -0.6104    2.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9526   -1.9144    2.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5814   -2.3102    3.8148 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6528   -2.8651    1.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0056   -2.5015    0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1265    0.8478   -0.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1233    2.3134    2.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9620    0.9678    2.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6090    2.4673    1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4344    0.0958    1.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4846   -1.3390   -1.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7479   -3.3354    2.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9762   -0.2531   -2.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2054    0.7303   -3.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5907    2.4276   -3.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8639    1.2800   -3.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2337    4.1834   -1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6645    3.6297   -1.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1325    0.3643   -1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6854   -1.0504   -1.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3598   -1.6972   -0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7064    0.7911    1.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8410    0.1426    3.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9253   -3.8972    1.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7675   -3.2465   -0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4075    0.0598   -0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
  4 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 21 31  2  0
 14  2  1  0
 31 16  1  0
 30 24  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  5 36  1  0
 10 37  1  0
 11 38  1  0
 13 39  1  0
 13 40  1  0
 13 41  1  0
 17 42  1  0
 18 43  1  0
 20 44  1  0
 22 45  1  0
 23 46  1  0
 25 47  1  0
 26 48  1  0
 29 49  1  0
 30 50  1  0
 31 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
((4-(3-(4-Fluoro-a-hydroxybenzyl)-4-hydroxyphenoxy)-3,5-dimethylphenyl)amino)oxoacetate	Generator
((4-(3-(4-Fluoro-a-hydroxybenzyl)-4-hydroxyphenoxy)-3,5-dimethylphenyl)amino)oxoacetic acid	Generator
((4-(3-(4-Fluoro-alpha-hydroxybenzyl)-4-hydroxyphenoxy)-3,5-dimethylphenyl)amino)oxoacetic acid	Generator
((4-(3-(4-Fluoro-α-hydroxybenzyl)-4-hydroxyphenoxy)-3,5-dimethylphenyl)amino)oxoacetate	Generator
((4-(3-(4-Fluoro-α-hydroxybenzyl)-4-hydroxyphenoxy)-3,5-dimethylphenyl)amino)oxoacetic acid	Generator
Axitrome	HMDB

Chemical Formula

C₂₃H₂₀FNO₆

Average Molecular Weight

425.412

Monoisotopic Molecular Weight

425.127465531

IUPAC Name

[(4-{3-[(4-fluorophenyl)(hydroxy)methyl]-4-hydroxyphenoxy}-3,5-dimethylphenyl)carbamoyl]formic acid

Traditional Name

[(4-{3-[(4-fluorophenyl)(hydroxy)methyl]-4-hydroxyphenoxy}-3,5-dimethylphenyl)carbamoyl]formic acid

CAS Registry Number

Not Available

SMILES

CC1=CC(NC(=O)C(O)=O)=CC(C)=C1OC1=CC(C(O)C2=CC=C(F)C=C2)=C(O)C=C1

InChI Identifier

InChI=1S/C23H20FNO6/c1-12-9-16(25-22(28)23(29)30)10-13(2)21(12)31-17-7-8-19(26)18(11-17)20(27)14-3-5-15(24)6-4-14/h3-11,20,26-27H,1-2H3,(H,25,28)(H,29,30)

InChI Key

JLRFZRFZFZGWFE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Diphenylether
Diaryl ether
Alpha-amino acid or derivatives
Anilide
M-xylene
Xylene
Phenoxy compound
N-arylamide
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fluorobenzene
Halobenzene
Aryl fluoride
Aryl halide
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Organooxygen compound
Organic nitrogen compound
Alcohol
Organopnictogen compound
Organic oxygen compound
Aromatic alcohol
Carbonyl group
Hydrocarbon derivative
Organonitrogen compound
Organic oxide
Organohalogen compound
Organofluoride
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	4.09	ALOGPS
logP	4.55	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	2.38	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.09 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	112.34 m³·mol⁻¹	ChemAxon
Polarizability	42.29 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]+	200.702	30932474
DeepCCS	[M-H]-	198.306	30932474
DeepCCS	[M-2H]-	231.211	30932474
DeepCCS	[M+Na]+	206.615	30932474
AllCCS	[M+H]+	201.8	32859911
AllCCS	[M+H-H2O]+	199.3	32859911
AllCCS	[M+NH4]+	204.1	32859911
AllCCS	[M+Na]+	204.8	32859911
AllCCS	[M-H]-	196.3	32859911
AllCCS	[M+Na-2H]-	195.9	32859911
AllCCS	[M+HCOO]-	195.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
((4-(3-(4-Fluoro-alpha-hydroxybenzyl)-4-hydroxyphenoxy)-3,5-dimethylphenyl)amino)oxoacetate	CC1=CC(NC(=O)C(O)=O)=CC(C)=C1OC1=CC(C(O)C2=CC=C(F)C=C2)=C(O)C=C1	4840.3	Standard polar	33892256
((4-(3-(4-Fluoro-alpha-hydroxybenzyl)-4-hydroxyphenoxy)-3,5-dimethylphenyl)amino)oxoacetate	CC1=CC(NC(=O)C(O)=O)=CC(C)=C1OC1=CC(C(O)C2=CC=C(F)C=C2)=C(O)C=C1	2632.3	Standard non polar	33892256
((4-(3-(4-Fluoro-alpha-hydroxybenzyl)-4-hydroxyphenoxy)-3,5-dimethylphenyl)amino)oxoacetate	CC1=CC(NC(=O)C(O)=O)=CC(C)=C1OC1=CC(C(O)C2=CC=C(F)C=C2)=C(O)C=C1	3767.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
((4-(3-(4-Fluoro-alpha-hydroxybenzyl)-4-hydroxyphenoxy)-3,5-dimethylphenyl)amino)oxoacetate,4TMS,isomer #1	CC1=CC(N(C(=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=CC(C)=C1OC1=CC=C(O[Si](C)(C)C)C(C(O[Si](C)(C)C)C2=CC=C(F)C=C2)=C1	3338.3	Semi standard non polar	33892256
((4-(3-(4-Fluoro-alpha-hydroxybenzyl)-4-hydroxyphenoxy)-3,5-dimethylphenyl)amino)oxoacetate,4TMS,isomer #1	CC1=CC(N(C(=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=CC(C)=C1OC1=CC=C(O[Si](C)(C)C)C(C(O[Si](C)(C)C)C2=CC=C(F)C=C2)=C1	2925.8	Standard non polar	33892256
((4-(3-(4-Fluoro-alpha-hydroxybenzyl)-4-hydroxyphenoxy)-3,5-dimethylphenyl)amino)oxoacetate,4TMS,isomer #1	CC1=CC(N(C(=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=CC(C)=C1OC1=CC=C(O[Si](C)(C)C)C(C(O[Si](C)(C)C)C2=CC=C(F)C=C2)=C1	3709.8	Standard polar	33892256
((4-(3-(4-Fluoro-alpha-hydroxybenzyl)-4-hydroxyphenoxy)-3,5-dimethylphenyl)amino)oxoacetate,4TBDMS,isomer #1	CC1=CC(N(C(=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(C)=C1OC1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(O[Si](C)(C)C(C)(C)C)C2=CC=C(F)C=C2)=C1	4142.6	Semi standard non polar	33892256
((4-(3-(4-Fluoro-alpha-hydroxybenzyl)-4-hydroxyphenoxy)-3,5-dimethylphenyl)amino)oxoacetate,4TBDMS,isomer #1	CC1=CC(N(C(=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(C)=C1OC1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(O[Si](C)(C)C(C)(C)C)C2=CC=C(F)C=C2)=C1	3630.3	Standard non polar	33892256
((4-(3-(4-Fluoro-alpha-hydroxybenzyl)-4-hydroxyphenoxy)-3,5-dimethylphenyl)amino)oxoacetate,4TBDMS,isomer #1	CC1=CC(N(C(=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(C)=C1OC1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(O[Si](C)(C)C(C)(C)C)C2=CC=C(F)C=C2)=C1	3975.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - ((4-(3-(4-Fluoro-alpha-hydroxybenzyl)-4-hydroxyphenoxy)-3,5-dimethylphenyl)amino)oxoacetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0536-6339300000-ef53363ebc03e87f5eb3	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ((4-(3-(4-Fluoro-alpha-hydroxybenzyl)-4-hydroxyphenoxy)-3,5-dimethylphenyl)amino)oxoacetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - ((4-(3-(4-Fluoro-alpha-hydroxybenzyl)-4-hydroxyphenoxy)-3,5-dimethylphenyl)amino)oxoacetate 10V, Positive-QTOF	splash10-004i-0104900000-10580a544fb339b45320	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ((4-(3-(4-Fluoro-alpha-hydroxybenzyl)-4-hydroxyphenoxy)-3,5-dimethylphenyl)amino)oxoacetate 20V, Positive-QTOF	splash10-000i-0009100000-ebea7499d4ceb1026ee2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ((4-(3-(4-Fluoro-alpha-hydroxybenzyl)-4-hydroxyphenoxy)-3,5-dimethylphenyl)amino)oxoacetate 40V, Positive-QTOF	splash10-006t-6922100000-61ff70f13643d5b456bc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ((4-(3-(4-Fluoro-alpha-hydroxybenzyl)-4-hydroxyphenoxy)-3,5-dimethylphenyl)amino)oxoacetate 10V, Negative-QTOF	splash10-01q9-1009000000-2f190642795af996515d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ((4-(3-(4-Fluoro-alpha-hydroxybenzyl)-4-hydroxyphenoxy)-3,5-dimethylphenyl)amino)oxoacetate 20V, Negative-QTOF	splash10-0006-7259000000-4411288556a292478815	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ((4-(3-(4-Fluoro-alpha-hydroxybenzyl)-4-hydroxyphenoxy)-3,5-dimethylphenyl)amino)oxoacetate 40V, Negative-QTOF	splash10-0il4-4549000000-2cea16cb1e4499daab4a	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

117439

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

133077

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-(3-(4-Fluoro-alpha-hydroxybenzyl)-4-hydroxyphenoxy)-3,5-dimethylphenyl)amino)oxoacetate (HMDB0242230)

MOL for HMDB0242230 (((4-(3-(4-Fluoro-alpha-hydroxybenzyl)-4-hydroxyphenoxy)-3,5-dimethylphenyl)amino)oxoacetate)

3D MOL for HMDB0242230 (((4-(3-(4-Fluoro-alpha-hydroxybenzyl)-4-hydroxyphenoxy)-3,5-dimethylphenyl)amino)oxoacetate)

3D SDF for HMDB0242230 (((4-(3-(4-Fluoro-alpha-hydroxybenzyl)-4-hydroxyphenoxy)-3,5-dimethylphenyl)amino)oxoacetate)

3D-SDF for HMDB0242230 (((4-(3-(4-Fluoro-alpha-hydroxybenzyl)-4-hydroxyphenoxy)-3,5-dimethylphenyl)amino)oxoacetate)

PDB for HMDB0242230 (((4-(3-(4-Fluoro-alpha-hydroxybenzyl)-4-hydroxyphenoxy)-3,5-dimethylphenyl)amino)oxoacetate)

3D PDB for HMDB0242230 (((4-(3-(4-Fluoro-alpha-hydroxybenzyl)-4-hydroxyphenoxy)-3,5-dimethylphenyl)amino)oxoacetate)

SMILES for HMDB0242230 (((4-(3-(4-Fluoro-alpha-hydroxybenzyl)-4-hydroxyphenoxy)-3,5-dimethylphenyl)amino)oxoacetate)

INCHI for HMDB0242230 (((4-(3-(4-Fluoro-alpha-hydroxybenzyl)-4-hydroxyphenoxy)-3,5-dimethylphenyl)amino)oxoacetate)

Structure for HMDB0242230 (((4-(3-(4-Fluoro-alpha-hydroxybenzyl)-4-hydroxyphenoxy)-3,5-dimethylphenyl)amino)oxoacetate)

3D Structure for HMDB0242230 (((4-(3-(4-Fluoro-alpha-hydroxybenzyl)-4-hydroxyphenoxy)-3,5-dimethylphenyl)amino)oxoacetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra