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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:05:06 UTC

Update Date

2021-09-26 23:14:34 UTC

HMDB ID

HMDB0257933

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(7,8-Dihydro-5-((E)-((a-(3-pyridyl)benzylidene)aminooxy)ethyl)-1-naphthyloxy)acetic acid

Description

2-({6-methyl-5-[2-({[phenyl(pyridin-3-yl)methylidene]amino}oxy)ethyl]-7,8-dihydronaphthalen-1-yl}oxy)acetic acid belongs to the class of organic compounds known as phenoxyacetic acid derivatives. Phenoxyacetic acid derivatives are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative. Based on a literature review very few articles have been published on 2-({6-methyl-5-[2-({[phenyl(pyridin-3-yl)methylidene]amino}oxy)ethyl]-7,8-dihydronaphthalen-1-yl}oxy)acetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (7,8-dihydro-5-((e)-((a-(3-pyridyl)benzylidene)aminooxy)ethyl)-1-naphthyloxy)acetic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (7,8-Dihydro-5-((E)-((a-(3-pyridyl)benzylidene)aminooxy)ethyl)-1-naphthyloxy)acetic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112121052D          

 33 36  0  0  0  0            999 V2000
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   -0.7145   -0.4125    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
    2.1434   -0.4125    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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -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   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   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  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  4 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  3 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  4  0  0  0
 20 21  2  0  0  0  0
 21 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
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 21 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
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
M  END

HMDB0257933
     RDKit          3D
(7,8-Dihydro-5-((E)-((a-(3-pyridyl)benzylidene)aminooxy)ethyl)-1-naphthyloxy)...
 59 62  0  0  0  0  0  0  0  0999 V2000
    0.0468   -0.8722   -2.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -0.5057   -2.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4029   -1.1843   -0.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4524   -2.2874   -0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4567   -1.9460    0.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2166   -0.7825    0.1594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0898   -0.1934    0.9485 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2664    0.1936    0.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9197    0.0547   -0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9402    0.8711   -1.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6109    0.6662   -2.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2558   -0.3958   -3.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2301   -1.2185   -2.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5613   -1.0182   -1.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9867    0.8033    1.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3346    0.9521    1.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8903    1.6207    2.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1408    2.1272    3.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8124    1.9597    3.9026 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2380    1.3281    2.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5025   -0.8648   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7456   -1.6173    1.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8404   -1.2771    1.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6986   -0.2358    1.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4575    0.5120    0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2648    1.5742    0.0388 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3863    1.9122    0.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4172    0.8698    0.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4362    1.0663    1.5984 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3399   -0.3441    0.2238 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3355    0.1737   -0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1289    1.0069   -1.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0567    0.6179   -2.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1952   -1.8770   -3.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1103   -0.1743   -3.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9330   -0.7036   -2.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1216   -2.5609   -1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9784   -3.2176   -0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0260   -1.8307    1.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2341   -2.7363    0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1977    1.7473   -0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4178    1.3611   -2.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7948   -0.5364   -3.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9782   -2.0490   -3.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7620   -1.7163   -1.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9968    0.5347    1.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9669    1.7310    2.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6284    2.6402    4.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1460    1.2058    2.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1366   -2.4581    1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0633   -1.8392    2.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5494    0.0025    2.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1126    2.2374    1.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8454    2.8116    0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5744   -1.1814    0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9016    2.0458   -1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1068    1.1124   -2.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3398    1.4727   -2.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4853    0.4121   -3.4990 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  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  3 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 25 31  2  0
 31 32  1  0
 32 33  1  0
 33  2  1  0
 14  9  1  0
 20 15  1  0
 31 21  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 20 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 27 53  1  0
 27 54  1  0
 30 55  1  0
 32 56  1  0
 32 57  1  0
 33 58  1  0
 33 59  1  0
M  END


  Mrv1652309112121052D          

 33 36  0  0  0  0            999 V2000
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   -0.7145   -0.4125    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
    2.1434   -0.4125    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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -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   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   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  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  4 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  3 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  4  0  0  0
 20 21  2  0  0  0  0
 21 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
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 21 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
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257933

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(CCON=C(C2=CC=CC=C2)C2=CN=CC=C2)C2=C(CC1)C(OCC(O)=O)=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C27H26N2O4/c1-19-12-13-24-23(10-5-11-25(24)32-18-26(30)31)22(19)14-16-33-29-27(20-7-3-2-4-8-20)21-9-6-15-28-17-21/h2-11,15,17H,12-14,16,18H2,1H3,(H,30,31)

> <INCHI_KEY>
VSVQEQDGOFPGAT-UHFFFAOYSA-N

> <FORMULA>
C27H26N2O4

> <MOLECULAR_WEIGHT>
442.515

> <EXACT_MASS>
442.189257325

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
49.034923085798745

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({6-methyl-5-[2-({[phenyl(pyridin-3-yl)methylidene]amino}oxy)ethyl]-7,8-dihydronaphthalen-1-yl}oxy)acetic acid

> <ALOGPS_LOGP>
4.53

> <JCHEM_LOGP>
4.441871810843449

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.743242787511019

> <JCHEM_PKA_STRONGEST_BASIC>
4.3657851842897255

> <JCHEM_POLAR_SURFACE_AREA>
81.01

> <JCHEM_REFRACTIVITY>
126.8176

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
({6-methyl-5-[2-({[phenyl(pyridin-3-yl)methylidene]amino}oxy)ethyl]-7,8-dihydronaphthalen-1-yl}oxy)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257933
     RDKit          3D
(7,8-Dihydro-5-((E)-((a-(3-pyridyl)benzylidene)aminooxy)ethyl)-1-naphthyloxy)...
 59 62  0  0  0  0  0  0  0  0999 V2000
    0.0468   -0.8722   -2.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -0.5057   -2.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4029   -1.1843   -0.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4524   -2.2874   -0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4567   -1.9460    0.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2166   -0.7825    0.1594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0898   -0.1934    0.9485 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2664    0.1936    0.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9197    0.0547   -0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9402    0.8711   -1.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6109    0.6662   -2.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2558   -0.3958   -3.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2301   -1.2185   -2.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5613   -1.0182   -1.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9867    0.8033    1.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3346    0.9521    1.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8903    1.6207    2.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1408    2.1272    3.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8124    1.9597    3.9026 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2380    1.3281    2.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5025   -0.8648   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7456   -1.6173    1.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8404   -1.2771    1.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6986   -0.2358    1.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4575    0.5120    0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2648    1.5742    0.0388 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3863    1.9122    0.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4172    0.8698    0.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4362    1.0663    1.5984 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3399   -0.3441    0.2238 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3355    0.1737   -0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1289    1.0069   -1.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0567    0.6179   -2.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1952   -1.8770   -3.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1103   -0.1743   -3.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9330   -0.7036   -2.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1216   -2.5609   -1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9784   -3.2176   -0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0260   -1.8307    1.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2341   -2.7363    0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1977    1.7473   -0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4178    1.3611   -2.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7948   -0.5364   -3.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9782   -2.0490   -3.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7620   -1.7163   -1.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9968    0.5347    1.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9669    1.7310    2.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6284    2.6402    4.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1460    1.2058    2.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1366   -2.4581    1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0633   -1.8392    2.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5494    0.0025    2.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1126    2.2374    1.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8454    2.8116    0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5744   -1.1814    0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9016    2.0458   -1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1068    1.1124   -2.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3398    1.4727   -2.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4853    0.4121   -3.4990 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  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  3 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 25 31  2  0
 31 32  1  0
 32 33  1  0
 33  2  1  0
 14  9  1  0
 20 15  1  0
 31 21  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 20 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 27 53  1  0
 27 54  1  0
 30 55  1  0
 32 56  1  0
 32 57  1  0
 33 58  1  0
 33 59  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -2.310   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  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      -2.667  -7.700   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       1.334 -10.010   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   17                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    4                                                       
CONECT   12    8   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    3   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   28                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   21   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0257933
HETATM    1  C1  UNL     1       0.047  -0.872  -2.973  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.191  -0.506  -2.068  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.403  -1.184  -0.937  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.452  -2.287  -0.655  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.457  -1.946   0.496  1.00  0.00           C  
HETATM    6  O1  UNL     1      -1.217  -0.782   0.159  1.00  0.00           O  
HETATM    7  N1  UNL     1      -2.090  -0.193   0.949  1.00  0.00           N  
HETATM    8  C6  UNL     1      -3.266   0.194   0.678  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.920   0.055  -0.622  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.940   0.871  -1.045  1.00  0.00           C  
HETATM   11  C9  UNL     1      -5.611   0.666  -2.227  1.00  0.00           C  
HETATM   12  C10 UNL     1      -5.256  -0.396  -3.035  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.230  -1.219  -2.618  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.561  -1.018  -1.440  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.987   0.803   1.807  1.00  0.00           C  
HETATM   16  C14 UNL     1      -5.335   0.952   1.853  1.00  0.00           C  
HETATM   17  C15 UNL     1      -5.890   1.621   2.952  1.00  0.00           C  
HETATM   18  C16 UNL     1      -5.141   2.127   3.980  1.00  0.00           C  
HETATM   19  N2  UNL     1      -3.812   1.960   3.903  1.00  0.00           N  
HETATM   20  C17 UNL     1      -3.238   1.328   2.870  1.00  0.00           C  
HETATM   21  C18 UNL     1       2.502  -0.865  -0.042  1.00  0.00           C  
HETATM   22  C19 UNL     1       2.746  -1.617   1.094  1.00  0.00           C  
HETATM   23  C20 UNL     1       3.840  -1.277   1.859  1.00  0.00           C  
HETATM   24  C21 UNL     1       4.699  -0.236   1.553  1.00  0.00           C  
HETATM   25  C22 UNL     1       4.457   0.512   0.422  1.00  0.00           C  
HETATM   26  O2  UNL     1       5.265   1.574   0.039  1.00  0.00           O  
HETATM   27  C23 UNL     1       6.386   1.912   0.803  1.00  0.00           C  
HETATM   28  C24 UNL     1       7.417   0.870   0.889  1.00  0.00           C  
HETATM   29  O3  UNL     1       8.436   1.066   1.598  1.00  0.00           O  
HETATM   30  O4  UNL     1       7.340  -0.344   0.224  1.00  0.00           O  
HETATM   31  C25 UNL     1       3.335   0.174  -0.373  1.00  0.00           C  
HETATM   32  C26 UNL     1       3.129   1.007  -1.556  1.00  0.00           C  
HETATM   33  C27 UNL     1       2.057   0.618  -2.482  1.00  0.00           C  
HETATM   34  H1  UNL     1       0.195  -1.877  -3.426  1.00  0.00           H  
HETATM   35  H2  UNL     1       0.110  -0.174  -3.844  1.00  0.00           H  
HETATM   36  H3  UNL     1      -0.933  -0.704  -2.534  1.00  0.00           H  
HETATM   37  H4  UNL     1      -0.122  -2.561  -1.559  1.00  0.00           H  
HETATM   38  H5  UNL     1       0.978  -3.218  -0.344  1.00  0.00           H  
HETATM   39  H6  UNL     1       0.026  -1.831   1.472  1.00  0.00           H  
HETATM   40  H7  UNL     1      -1.234  -2.736   0.654  1.00  0.00           H  
HETATM   41  H8  UNL     1      -5.198   1.747  -0.451  1.00  0.00           H  
HETATM   42  H9  UNL     1      -6.418   1.361  -2.497  1.00  0.00           H  
HETATM   43  H10 UNL     1      -5.795  -0.536  -3.957  1.00  0.00           H  
HETATM   44  H11 UNL     1      -3.978  -2.049  -3.288  1.00  0.00           H  
HETATM   45  H12 UNL     1      -2.762  -1.716  -1.162  1.00  0.00           H  
HETATM   46  H13 UNL     1      -5.997   0.535   1.105  1.00  0.00           H  
HETATM   47  H14 UNL     1      -6.967   1.731   2.969  1.00  0.00           H  
HETATM   48  H15 UNL     1      -5.628   2.640   4.813  1.00  0.00           H  
HETATM   49  H16 UNL     1      -2.146   1.206   2.832  1.00  0.00           H  
HETATM   50  H17 UNL     1       2.137  -2.458   1.377  1.00  0.00           H  
HETATM   51  H18 UNL     1       4.063  -1.839   2.753  1.00  0.00           H  
HETATM   52  H19 UNL     1       5.549   0.002   2.202  1.00  0.00           H  
HETATM   53  H20 UNL     1       6.113   2.237   1.836  1.00  0.00           H  
HETATM   54  H21 UNL     1       6.845   2.812   0.333  1.00  0.00           H  
HETATM   55  H22 UNL     1       7.574  -1.181   0.752  1.00  0.00           H  
HETATM   56  H23 UNL     1       2.902   2.046  -1.172  1.00  0.00           H  
HETATM   57  H24 UNL     1       4.107   1.112  -2.102  1.00  0.00           H  
HETATM   58  H25 UNL     1       1.340   1.473  -2.684  1.00  0.00           H  
HETATM   59  H26 UNL     1       2.485   0.412  -3.499  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    3   33
CONECT    3    4   21
CONECT    4    5   37   38
CONECT    5    6   39   40
CONECT    6    7
CONECT    7    8    8
CONECT    8    9   15
CONECT    9   10   10   14
CONECT   10   11   41
CONECT   11   12   12   42
CONECT   12   13   43
CONECT   13   14   14   44
CONECT   14   45
CONECT   15   16   16   20
CONECT   16   17   46
CONECT   17   18   18   47
CONECT   18   19   48
CONECT   19   20   20
CONECT   20   49
CONECT   21   22   22   31
CONECT   22   23   50
CONECT   23   24   24   51
CONECT   24   25   52
CONECT   25   26   31   31
CONECT   26   27
CONECT   27   28   53   54
CONECT   28   29   29   30
CONECT   30   55
CONECT   31   32
CONECT   32   33   56   57
CONECT   33   58   59
END

HMDB0257933
     RDKit          3D
(7,8-Dihydro-5-((E)-((a-(3-pyridyl)benzylidene)aminooxy)ethyl)-1-naphthyloxy)...
 59 62  0  0  0  0  0  0  0  0999 V2000
    0.0468   -0.8722   -2.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1289    1.0069   -1.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0567    0.6179   -2.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-({6-methyl-5-[2-({[phenyl(pyridin-3-yl)methylidene]amino}oxy)ethyl]-7,8-dihydronaphthalen-1-yl}oxy)acetate	Generator
(7,8-Dihydro-5-((e)-((a-(3-pyridyl)benzylidene)aminooxy)ethyl)-1-naphthyloxy)acetate	Generator

Chemical Formula

C₂₇H₂₆N₂O₄

Average Molecular Weight

442.515

Monoisotopic Molecular Weight

442.189257325

IUPAC Name

2-({6-methyl-5-[2-({[phenyl(pyridin-3-yl)methylidene]amino}oxy)ethyl]-7,8-dihydronaphthalen-1-yl}oxy)acetic acid

Traditional Name

({6-methyl-5-[2-({[phenyl(pyridin-3-yl)methylidene]amino}oxy)ethyl]-7,8-dihydronaphthalen-1-yl}oxy)acetic acid

CAS Registry Number

Not Available

SMILES

CC1=C(CCON=C(C2=CC=CC=C2)C2=CN=CC=C2)C2=C(CC1)C(OCC(O)=O)=CC=C2

InChI Identifier

InChI=1S/C27H26N2O4/c1-19-12-13-24-23(10-5-11-25(24)32-18-26(30)31)22(19)14-16-33-29-27(20-7-3-2-4-8-20)21-9-6-15-28-17-21/h2-11,15,17H,12-14,16,18H2,1H3,(H,30,31)

InChI Key

VSVQEQDGOFPGAT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenoxyacetic acid derivatives. Phenoxyacetic acid derivatives are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenoxyacetic acid derivatives

Direct Parent

Phenoxyacetic acid derivatives

Alternative Parents

Substituents

Phenoxyacetate
Naphthalene
Alkyl aryl ether
Pyridine
Heteroaromatic compound
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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)

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	4.53	ALOGPS
logP	4.44	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	3.74	ChemAxon
pKa (Strongest Basic)	4.37	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	81.01 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	126.82 m³·mol⁻¹	ChemAxon
Polarizability	49.03 Å³	ChemAxon
Number of Rings	4	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]+	197.063	30932474
DeepCCS	[M-H]-	194.667	30932474
DeepCCS	[M-2H]-	227.685	30932474
DeepCCS	[M+Na]+	203.013	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(7,8-Dihydro-5-((E)-((a-(3-pyridyl)benzylidene)aminooxy)ethyl)-1-naphthyloxy)acetic acid	CC1=C(CCON=C(C2=CC=CC=C2)C2=CN=CC=C2)C2=C(CC1)C(OCC(O)=O)=CC=C2	5283.8	Standard polar	33892256
(7,8-Dihydro-5-((E)-((a-(3-pyridyl)benzylidene)aminooxy)ethyl)-1-naphthyloxy)acetic acid	CC1=C(CCON=C(C2=CC=CC=C2)C2=CN=CC=C2)C2=C(CC1)C(OCC(O)=O)=CC=C2	3413.0	Standard non polar	33892256
(7,8-Dihydro-5-((E)-((a-(3-pyridyl)benzylidene)aminooxy)ethyl)-1-naphthyloxy)acetic acid	CC1=C(CCON=C(C2=CC=CC=C2)C2=CN=CC=C2)C2=C(CC1)C(OCC(O)=O)=CC=C2	3796.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (7,8-Dihydro-5-((E)-((a-(3-pyridyl)benzylidene)aminooxy)ethyl)-1-naphthyloxy)acetic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-4493400000-8fa662cda6d7542b1540	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (7,8-Dihydro-5-((E)-((a-(3-pyridyl)benzylidene)aminooxy)ethyl)-1-naphthyloxy)acetic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (7,8-Dihydro-5-((E)-((a-(3-pyridyl)benzylidene)aminooxy)ethyl)-1-naphthyloxy)acetic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (7,8-Dihydro-5-((E)-((a-(3-pyridyl)benzylidene)aminooxy)ethyl)-1-naphthyloxy)acetic acid GC-MS (TBDMS_1_1) - 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

24995673

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

128021

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 (7,8-Dihydro-5-((E)-((a-(3-pyridyl)benzylidene)aminooxy)ethyl)-1-naphthyloxy)acetic acid (HMDB0257933)

MOL for HMDB0257933 ((7,8-Dihydro-5-((E)-((a-(3-pyridyl)benzylidene)aminooxy)ethyl)-1-naphthyloxy)acetic acid)

3D MOL for HMDB0257933 ((7,8-Dihydro-5-((E)-((a-(3-pyridyl)benzylidene)aminooxy)ethyl)-1-naphthyloxy)acetic acid)

3D SDF for HMDB0257933 ((7,8-Dihydro-5-((E)-((a-(3-pyridyl)benzylidene)aminooxy)ethyl)-1-naphthyloxy)acetic acid)

3D-SDF for HMDB0257933 ((7,8-Dihydro-5-((E)-((a-(3-pyridyl)benzylidene)aminooxy)ethyl)-1-naphthyloxy)acetic acid)

PDB for HMDB0257933 ((7,8-Dihydro-5-((E)-((a-(3-pyridyl)benzylidene)aminooxy)ethyl)-1-naphthyloxy)acetic acid)

3D PDB for HMDB0257933 ((7,8-Dihydro-5-((E)-((a-(3-pyridyl)benzylidene)aminooxy)ethyl)-1-naphthyloxy)acetic acid)

SMILES for HMDB0257933 ((7,8-Dihydro-5-((E)-((a-(3-pyridyl)benzylidene)aminooxy)ethyl)-1-naphthyloxy)acetic acid)

INCHI for HMDB0257933 ((7,8-Dihydro-5-((E)-((a-(3-pyridyl)benzylidene)aminooxy)ethyl)-1-naphthyloxy)acetic acid)

Structure for HMDB0257933 ((7,8-Dihydro-5-((E)-((a-(3-pyridyl)benzylidene)aminooxy)ethyl)-1-naphthyloxy)acetic acid)

3D Structure for HMDB0257933 ((7,8-Dihydro-5-((E)-((a-(3-pyridyl)benzylidene)aminooxy)ethyl)-1-naphthyloxy)acetic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra