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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:27:59 UTC

Update Date

2021-09-26 23:17:21 UTC

HMDB ID

HMDB0259671

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2S)-2-((3-((4-(4-Fluorophenoxy)phenyl)methylcarbamoyl)-4-methoxy-phenyl)methyl)butanoic acid

Description

2-{[3-({[4-(4-fluorophenoxy)phenyl]methyl}-C-hydroxycarbonimidoyl)-4-methoxyphenyl]methyl}butanoic acid belongs to the class of organic compounds known as n-benzylbenzamides. N-benzylbenzamides are compounds containing a benzamide moiety that is N-linked to a benzyl group. Based on a literature review very few articles have been published on 2-{[3-({[4-(4-fluorophenoxy)phenyl]methyl}-C-hydroxycarbonimidoyl)-4-methoxyphenyl]methyl}butanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2s)-2-((3-((4-(4-fluorophenoxy)phenyl)methylcarbamoyl)-4-methoxy-phenyl)methyl)butanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2S)-2-((3-((4-(4-Fluorophenoxy)phenyl)methylcarbamoyl)-4-methoxy-phenyl)methyl)butanoic 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


  Mrv1652309122100282D          

 33 35  0  0  0  0            999 V2000
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 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
   -2.8579   -4.9500    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
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    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
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -12.7875    0.0000 F   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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 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
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
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 26 27  2  0  0  0  0
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 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 27 30  1  0  0  0  0
  3 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
M  END

HMDB0259671
     RDKit          3D
(2S)-2-((3-((4-(4-Fluorophenoxy)phenyl)methylcarbamoyl)-4-methoxy-phenyl)meth...
 59 61  0  0  0  0  0  0  0  0999 V2000
   -5.7983    2.0160   -1.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1649    0.5971   -1.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7286    0.4047   -0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8107    0.8045    0.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5437    0.0724    1.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4601   -1.1152    1.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2909   -1.8282    1.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1280   -1.3918    1.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9911   -2.1387    1.2061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8076   -3.3257    1.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2031   -0.2254    0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684    0.3136   -0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2092    1.4276   -0.9435 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1981   -0.2515   -0.3976 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2493    0.4412   -1.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5947   -0.0106   -0.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0251    0.4015    0.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2507    0.0139    1.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646   -0.7980    0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2912   -1.1935    0.8090 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4023   -0.4035    0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3070    0.7636   -0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4090    1.5538   -0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6671    1.2111    0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7616    1.9705   -0.1774 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7491    0.0431    0.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6586   -0.7564    1.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6276   -1.2126   -0.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4001   -0.8198   -1.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4194    0.5054    0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0747    1.0450    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1047    0.3851    0.3143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1954    2.4091   -0.2090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8451    2.6841   -0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5441    2.3947   -2.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8024    2.0992   -2.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8877    0.2053   -2.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2239   -0.0175   -1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9012   -0.7040   -0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3809    0.7000    1.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5877    1.9099    0.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3552   -1.4506    2.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2160   -2.7427    2.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6253   -4.0273    1.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537   -3.2198    2.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1354   -3.7946    1.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4324   -1.1360    0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1868    1.5235   -0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1035    0.1981   -2.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    1.0443    1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6002    0.3261    2.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3449    1.0828   -0.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    2.4794   -0.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7180   -0.2687    1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7576   -1.6751    1.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2658   -1.8539   -1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0536   -1.1386   -2.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4383    1.4394   -0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4020    3.0337    0.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
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 11 12  1  0
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 14 15  1  0
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 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
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 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 19 28  1  0
 28 29  2  0
 11 30  2  0
  3 31  1  0
 31 32  2  0
 31 33  1  0
 30  5  1  0
 29 16  1  0
 27 21  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  6 42  1  0
  7 43  1  0
 10 44  1  0
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 14 47  1  0
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 17 50  1  0
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 22 52  1  0
 23 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
 30 58  1  0
 33 59  1  0
M  END


  Mrv1652309122100282D          

 33 35  0  0  0  0            999 V2000
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 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
   -2.8579   -4.9500    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
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    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
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -12.7875    0.0000 F   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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
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 24 29  1  0  0  0  0
 27 30  1  0  0  0  0
  3 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259671

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(CC1=CC(C(=O)NCC2=CC=C(OC3=CC=C(F)C=C3)C=C2)=C(OC)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H26FNO5/c1-3-19(26(30)31)14-18-6-13-24(32-2)23(15-18)25(29)28-16-17-4-9-21(10-5-17)33-22-11-7-20(27)8-12-22/h4-13,15,19H,3,14,16H2,1-2H3,(H,28,29)(H,30,31)

> <INCHI_KEY>
VRHOBXXCNBZJRX-UHFFFAOYSA-N

> <FORMULA>
C26H26FNO5

> <MOLECULAR_WEIGHT>
451.494

> <EXACT_MASS>
451.179501104

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
47.141816471741215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[3-({[4-(4-fluorophenoxy)phenyl]methyl}carbamoyl)-4-methoxyphenyl]methyl}butanoic acid

> <ALOGPS_LOGP>
4.65

> <JCHEM_LOGP>
5.327225044666667

> <ALOGPS_LOGS>
-5.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.072508918644257

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.03369585340369

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3649778362443707

> <JCHEM_POLAR_SURFACE_AREA>
84.86

> <JCHEM_REFRACTIVITY>
122.65020000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.24e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[3-({[4-(4-fluorophenoxy)phenyl]methyl}carbamoyl)-4-methoxyphenyl]methyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259671
     RDKit          3D
(2S)-2-((3-((4-(4-Fluorophenoxy)phenyl)methylcarbamoyl)-4-methoxy-phenyl)meth...
 59 61  0  0  0  0  0  0  0  0999 V2000
   -5.7983    2.0160   -1.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1649    0.5971   -1.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7286    0.4047   -0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8107    0.8045    0.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5437    0.0724    1.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4601   -1.1152    1.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2909   -1.8282    1.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1280   -1.3918    1.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9911   -2.1387    1.2061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8076   -3.3257    1.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2031   -0.2254    0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684    0.3136   -0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2092    1.4276   -0.9435 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1981   -0.2515   -0.3976 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2493    0.4412   -1.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5947   -0.0106   -0.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0251    0.4015    0.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2507    0.0139    1.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646   -0.7980    0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2912   -1.1935    0.8090 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4023   -0.4035    0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3070    0.7636   -0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4090    1.5538   -0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6671    1.2111    0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7616    1.9705   -0.1774 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7491    0.0431    0.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6586   -0.7564    1.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6276   -1.2126   -0.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4001   -0.8198   -1.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4194    0.5054    0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0747    1.0450    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1047    0.3851    0.3143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1954    2.4091   -0.2090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8451    2.6841   -0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5441    2.3947   -2.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8024    2.0992   -2.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8877    0.2053   -2.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2239   -0.0175   -1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9012   -0.7040   -0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3809    0.7000    1.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5877    1.9099    0.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3552   -1.4506    2.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2160   -2.7427    2.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6253   -4.0273    1.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537   -3.2198    2.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1354   -3.7946    1.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4324   -1.1360    0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1868    1.5235   -0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1035    0.1981   -2.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    1.0443    1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6002    0.3261    2.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3449    1.0828   -0.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    2.4794   -0.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7180   -0.2687    1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7576   -1.6751    1.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2658   -1.8539   -1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0536   -1.1386   -2.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4383    1.4394   -0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4020    3.0337    0.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  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
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 19 28  1  0
 28 29  2  0
 11 30  2  0
  3 31  1  0
 31 32  2  0
 31 33  1  0
 30  5  1  0
 29 16  1  0
 27 21  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  6 42  1  0
  7 43  1  0
 10 44  1  0
 10 45  1  0
 10 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 17 50  1  0
 18 51  1  0
 22 52  1  0
 23 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
 30 58  1  0
 33 59  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      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      -2.667 -13.860   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000 -16.940   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.000 -18.480   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.334 -20.790   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.000 -21.560   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334 -20.790   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667 -21.560   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667 -23.100   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334 -23.870   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.000 -23.100   0.000  0.00  0.00           C+0
HETATM   30  F   UNK     0       4.001 -23.870   0.000  0.00  0.00           F+0
HETATM   31  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -9.336  -6.930   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   31                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    8   12                                                       
CONECT   12   11                                                            
CONECT   13    7   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
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   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
CONECT   30   27                                                            
CONECT   31    3   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   70    0
END

COMPND    HMDB0259671
HETATM    1  C1  UNL     1      -5.798   2.016  -1.834  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.165   0.597  -1.509  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.729   0.405  -0.137  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.811   0.804   0.977  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.544   0.072   1.005  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.460  -1.115   1.721  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.291  -1.828   1.777  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.128  -1.392   1.117  1.00  0.00           C  
HETATM    9  O1  UNL     1      -0.991  -2.139   1.206  1.00  0.00           O  
HETATM   10  C9  UNL     1      -0.808  -3.326   1.890  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.203  -0.225   0.411  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.068   0.314  -0.310  1.00  0.00           C  
HETATM   13  O2  UNL     1      -1.209   1.428  -0.943  1.00  0.00           O  
HETATM   14  N1  UNL     1       0.198  -0.252  -0.398  1.00  0.00           N  
HETATM   15  C12 UNL     1       1.249   0.441  -1.173  1.00  0.00           C  
HETATM   16  C13 UNL     1       2.595  -0.011  -0.684  1.00  0.00           C  
HETATM   17  C14 UNL     1       3.025   0.401   0.559  1.00  0.00           C  
HETATM   18  C15 UNL     1       4.251   0.014   1.063  1.00  0.00           C  
HETATM   19  C16 UNL     1       5.065  -0.798   0.317  1.00  0.00           C  
HETATM   20  O3  UNL     1       6.291  -1.193   0.809  1.00  0.00           O  
HETATM   21  C17 UNL     1       7.402  -0.404   0.561  1.00  0.00           C  
HETATM   22  C18 UNL     1       7.307   0.764  -0.165  1.00  0.00           C  
HETATM   23  C19 UNL     1       8.409   1.554  -0.414  1.00  0.00           C  
HETATM   24  C20 UNL     1       9.667   1.211   0.056  1.00  0.00           C  
HETATM   25  F1  UNL     1      10.762   1.971  -0.177  1.00  0.00           F  
HETATM   26  C21 UNL     1       9.749   0.043   0.780  1.00  0.00           C  
HETATM   27  C22 UNL     1       8.659  -0.756   1.037  1.00  0.00           C  
HETATM   28  C23 UNL     1       4.628  -1.213  -0.940  1.00  0.00           C  
HETATM   29  C24 UNL     1       3.400  -0.820  -1.434  1.00  0.00           C  
HETATM   30  C25 UNL     1      -3.419   0.505   0.359  1.00  0.00           C  
HETATM   31  C26 UNL     1      -8.075   1.045   0.005  1.00  0.00           C  
HETATM   32  O4  UNL     1      -9.105   0.385   0.314  1.00  0.00           O  
HETATM   33  O5  UNL     1      -8.195   2.409  -0.209  1.00  0.00           O  
HETATM   34  H1  UNL     1      -5.845   2.684  -0.944  1.00  0.00           H  
HETATM   35  H2  UNL     1      -6.544   2.395  -2.590  1.00  0.00           H  
HETATM   36  H3  UNL     1      -4.802   2.099  -2.341  1.00  0.00           H  
HETATM   37  H4  UNL     1      -6.888   0.205  -2.242  1.00  0.00           H  
HETATM   38  H5  UNL     1      -5.224  -0.018  -1.554  1.00  0.00           H  
HETATM   39  H6  UNL     1      -6.901  -0.704  -0.030  1.00  0.00           H  
HETATM   40  H7  UNL     1      -6.381   0.700   1.943  1.00  0.00           H  
HETATM   41  H8  UNL     1      -5.588   1.910   0.915  1.00  0.00           H  
HETATM   42  H9  UNL     1      -5.355  -1.451   2.229  1.00  0.00           H  
HETATM   43  H10 UNL     1      -3.216  -2.743   2.325  1.00  0.00           H  
HETATM   44  H11 UNL     1      -1.625  -4.027   1.631  1.00  0.00           H  
HETATM   45  H12 UNL     1      -0.754  -3.220   2.991  1.00  0.00           H  
HETATM   46  H13 UNL     1       0.135  -3.795   1.492  1.00  0.00           H  
HETATM   47  H14 UNL     1       0.432  -1.136   0.057  1.00  0.00           H  
HETATM   48  H15 UNL     1       1.187   1.524  -0.961  1.00  0.00           H  
HETATM   49  H16 UNL     1       1.103   0.198  -2.239  1.00  0.00           H  
HETATM   50  H17 UNL     1       2.407   1.044   1.176  1.00  0.00           H  
HETATM   51  H18 UNL     1       4.600   0.326   2.030  1.00  0.00           H  
HETATM   52  H19 UNL     1       6.345   1.083  -0.559  1.00  0.00           H  
HETATM   53  H20 UNL     1       8.301   2.479  -0.999  1.00  0.00           H  
HETATM   54  H21 UNL     1      10.718  -0.269   1.172  1.00  0.00           H  
HETATM   55  H22 UNL     1       8.758  -1.675   1.614  1.00  0.00           H  
HETATM   56  H23 UNL     1       5.266  -1.854  -1.533  1.00  0.00           H  
HETATM   57  H24 UNL     1       3.054  -1.139  -2.412  1.00  0.00           H  
HETATM   58  H25 UNL     1      -3.438   1.439  -0.219  1.00  0.00           H  
HETATM   59  H26 UNL     1      -8.402   3.034   0.570  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3   37   38
CONECT    3    4   31   39
CONECT    4    5   40   41
CONECT    5    6    6   30
CONECT    6    7   42
CONECT    7    8    8   43
CONECT    8    9   11
CONECT    9   10
CONECT   10   44   45   46
CONECT   11   12   30   30
CONECT   12   13   13   14
CONECT   14   15   47
CONECT   15   16   48   49
CONECT   16   17   17   29
CONECT   17   18   50
CONECT   18   19   19   51
CONECT   19   20   28
CONECT   20   21
CONECT   21   22   22   27
CONECT   22   23   52
CONECT   23   24   24   53
CONECT   24   25   26
CONECT   26   27   27   54
CONECT   27   55
CONECT   28   29   29   56
CONECT   29   57
CONECT   30   58
CONECT   31   32   32   33
CONECT   33   59
END

HMDB0259671
     RDKit          3D
(2S)-2-((3-((4-(4-Fluorophenoxy)phenyl)methylcarbamoyl)-4-methoxy-phenyl)meth...
 59 61  0  0  0  0  0  0  0  0999 V2000
   -5.7983    2.0160   -1.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1649    0.5971   -1.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2507    0.0139    1.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646   -0.7980    0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2912   -1.1935    0.8090 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3070    0.7636   -0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4090    1.5538   -0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6671    1.2111    0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7616    1.9705   -0.1774 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7491    0.0431    0.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6586   -0.7564    1.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6276   -1.2126   -0.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4001   -0.8198   -1.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4194    0.5054    0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0747    1.0450    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1047    0.3851    0.3143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1954    2.4091   -0.2090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8451    2.6841   -0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5441    2.3947   -2.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8024    2.0992   -2.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8877    0.2053   -2.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2239   -0.0175   -1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9012   -0.7040   -0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3809    0.7000    1.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5877    1.9099    0.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3552   -1.4506    2.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2160   -2.7427    2.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6253   -4.0273    1.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537   -3.2198    2.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1354   -3.7946    1.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4324   -1.1360    0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1868    1.5235   -0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1035    0.1981   -2.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    1.0443    1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6002    0.3261    2.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3449    1.0828   -0.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    2.4794   -0.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7180   -0.2687    1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7576   -1.6751    1.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2658   -1.8539   -1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0536   -1.1386   -2.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4383    1.4394   -0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4020    3.0337    0.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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  1 34  1  0
  1 35  1  0
  1 36  1  0
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 28 56  1  0
 29 57  1  0
 30 58  1  0
 33 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-{[3-({[4-(4-fluorophenoxy)phenyl]methyl}-C-hydroxycarbonimidoyl)-4-methoxyphenyl]methyl}butanoate	Generator
(2S)-2-((3-((4-(4-Fluorophenoxy)phenyl)methylcarbamoyl)-4-methoxy-phenyl)methyl)butanoate	Generator

Chemical Formula

C₂₆H₂₆FNO₅

Average Molecular Weight

451.494

Monoisotopic Molecular Weight

451.179501104

IUPAC Name

2-{[3-({[4-(4-fluorophenoxy)phenyl]methyl}carbamoyl)-4-methoxyphenyl]methyl}butanoic acid

Traditional Name

2-{[3-({[4-(4-fluorophenoxy)phenyl]methyl}carbamoyl)-4-methoxyphenyl]methyl}butanoic acid

CAS Registry Number

Not Available

SMILES

CCC(CC1=CC(C(=O)NCC2=CC=C(OC3=CC=C(F)C=C3)C=C2)=C(OC)C=C1)C(O)=O

InChI Identifier

InChI=1S/C26H26FNO5/c1-3-19(26(30)31)14-18-6-13-24(32-2)23(15-18)25(29)28-16-17-4-9-21(10-5-17)33-22-11-7-20(27)8-12-22/h4-13,15,19H,3,14,16H2,1-2H3,(H,28,29)(H,30,31)

InChI Key

VRHOBXXCNBZJRX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-benzylbenzamides. N-benzylbenzamides are compounds containing a benzamide moiety that is N-linked to a benzyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

N-benzylbenzamides

Alternative Parents

Substituents

N-benzylbenzamide
Diphenylether
3-phenylpropanoic-acid
Diaryl ether
Phenoxy compound
Anisole
Methoxybenzene
Benzoyl
Phenol ether
Alkyl aryl ether
Fluorobenzene
Halobenzene
Aryl fluoride
Aryl halide
Secondary carboxylic acid amide
Carboxamide group
Ether
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organofluoride
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organohalogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	4.65	ALOGPS
logP	5.33	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	4.03	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	84.86 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	122.65 m³·mol⁻¹	ChemAxon
Polarizability	47.14 Å³	ChemAxon
Number of Rings	3	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]+	206.914	30932474
DeepCCS	[M-H]-	204.541	30932474
DeepCCS	[M-2H]-	237.435	30932474
DeepCCS	[M+Na]+	212.992	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2S)-2-((3-((4-(4-Fluorophenoxy)phenyl)methylcarbamoyl)-4-methoxy-phenyl)methyl)butanoic acid	CCC(CC1=CC(C(=O)NCC2=CC=C(OC3=CC=C(F)C=C3)C=C2)=C(OC)C=C1)C(O)=O	5172.0	Standard polar	33892256
(2S)-2-((3-((4-(4-Fluorophenoxy)phenyl)methylcarbamoyl)-4-methoxy-phenyl)methyl)butanoic acid	CCC(CC1=CC(C(=O)NCC2=CC=C(OC3=CC=C(F)C=C3)C=C2)=C(OC)C=C1)C(O)=O	3640.9	Standard non polar	33892256
(2S)-2-((3-((4-(4-Fluorophenoxy)phenyl)methylcarbamoyl)-4-methoxy-phenyl)methyl)butanoic acid	CCC(CC1=CC(C(=O)NCC2=CC=C(OC3=CC=C(F)C=C3)C=C2)=C(OC)C=C1)C(O)=O	3726.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2S)-2-((3-((4-(4-Fluorophenoxy)phenyl)methylcarbamoyl)-4-methoxy-phenyl)methyl)butanoic acid,2TMS,isomer #1	CCC(CC1=CC=C(OC)C(C(=O)N(CC2=CC=C(OC3=CC=C(F)C=C3)C=C2)[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	3595.0	Semi standard non polar	33892256
(2S)-2-((3-((4-(4-Fluorophenoxy)phenyl)methylcarbamoyl)-4-methoxy-phenyl)methyl)butanoic acid,2TMS,isomer #1	CCC(CC1=CC=C(OC)C(C(=O)N(CC2=CC=C(OC3=CC=C(F)C=C3)C=C2)[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	2998.0	Standard non polar	33892256
(2S)-2-((3-((4-(4-Fluorophenoxy)phenyl)methylcarbamoyl)-4-methoxy-phenyl)methyl)butanoic acid,2TMS,isomer #1	CCC(CC1=CC=C(OC)C(C(=O)N(CC2=CC=C(OC3=CC=C(F)C=C3)C=C2)[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	4138.3	Standard polar	33892256
(2S)-2-((3-((4-(4-Fluorophenoxy)phenyl)methylcarbamoyl)-4-methoxy-phenyl)methyl)butanoic acid,2TBDMS,isomer #1	CCC(CC1=CC=C(OC)C(C(=O)N(CC2=CC=C(OC3=CC=C(F)C=C3)C=C2)[Si](C)(C)C(C)(C)C)=C1)C(=O)O[Si](C)(C)C(C)(C)C	4035.4	Semi standard non polar	33892256
(2S)-2-((3-((4-(4-Fluorophenoxy)phenyl)methylcarbamoyl)-4-methoxy-phenyl)methyl)butanoic acid,2TBDMS,isomer #1	CCC(CC1=CC=C(OC)C(C(=O)N(CC2=CC=C(OC3=CC=C(F)C=C3)C=C2)[Si](C)(C)C(C)(C)C)=C1)C(=O)O[Si](C)(C)C(C)(C)C	3328.5	Standard non polar	33892256
(2S)-2-((3-((4-(4-Fluorophenoxy)phenyl)methylcarbamoyl)-4-methoxy-phenyl)methyl)butanoic acid,2TBDMS,isomer #1	CCC(CC1=CC=C(OC)C(C(=O)N(CC2=CC=C(OC3=CC=C(F)C=C3)C=C2)[Si](C)(C)C(C)(C)C)=C1)C(=O)O[Si](C)(C)C(C)(C)C	4241.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-((3-((4-(4-Fluorophenoxy)phenyl)methylcarbamoyl)-4-methoxy-phenyl)methyl)butanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0w29-3393500000-7a221e071f3c8c1720a0	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-((3-((4-(4-Fluorophenoxy)phenyl)methylcarbamoyl)-4-methoxy-phenyl)methyl)butanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-((3-((4-(4-Fluorophenoxy)phenyl)methylcarbamoyl)-4-methoxy-phenyl)methyl)butanoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-((3-((4-(4-Fluorophenoxy)phenyl)methylcarbamoyl)-4-methoxy-phenyl)methyl)butanoic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-((3-((4-(4-Fluorophenoxy)phenyl)methylcarbamoyl)-4-methoxy-phenyl)methyl)butanoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-((3-((4-(4-Fluorophenoxy)phenyl)methylcarbamoyl)-4-methoxy-phenyl)methyl)butanoic acid 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

8131079

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9955469

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 (2S)-2-((3-((4-(4-Fluorophenoxy)phenyl)methylcarbamoyl)-4-methoxy-phenyl)methyl)butanoic acid (HMDB0259671)

MOL for HMDB0259671 ((2S)-2-((3-((4-(4-Fluorophenoxy)phenyl)methylcarbamoyl)-4-methoxy-phenyl)methyl)butanoic acid)

3D MOL for HMDB0259671 ((2S)-2-((3-((4-(4-Fluorophenoxy)phenyl)methylcarbamoyl)-4-methoxy-phenyl)methyl)butanoic acid)

3D SDF for HMDB0259671 ((2S)-2-((3-((4-(4-Fluorophenoxy)phenyl)methylcarbamoyl)-4-methoxy-phenyl)methyl)butanoic acid)

3D-SDF for HMDB0259671 ((2S)-2-((3-((4-(4-Fluorophenoxy)phenyl)methylcarbamoyl)-4-methoxy-phenyl)methyl)butanoic acid)

PDB for HMDB0259671 ((2S)-2-((3-((4-(4-Fluorophenoxy)phenyl)methylcarbamoyl)-4-methoxy-phenyl)methyl)butanoic acid)

3D PDB for HMDB0259671 ((2S)-2-((3-((4-(4-Fluorophenoxy)phenyl)methylcarbamoyl)-4-methoxy-phenyl)methyl)butanoic acid)

SMILES for HMDB0259671 ((2S)-2-((3-((4-(4-Fluorophenoxy)phenyl)methylcarbamoyl)-4-methoxy-phenyl)methyl)butanoic acid)

INCHI for HMDB0259671 ((2S)-2-((3-((4-(4-Fluorophenoxy)phenyl)methylcarbamoyl)-4-methoxy-phenyl)methyl)butanoic acid)

Structure for HMDB0259671 ((2S)-2-((3-((4-(4-Fluorophenoxy)phenyl)methylcarbamoyl)-4-methoxy-phenyl)methyl)butanoic acid)

3D Structure for HMDB0259671 ((2S)-2-((3-((4-(4-Fluorophenoxy)phenyl)methylcarbamoyl)-4-methoxy-phenyl)methyl)butanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra