NP-MRD: Showing NP-Card for 2-{[2-(3,5-dihydroxyphenyl)-8-hydroxy-3,5,7-trimethyl-6,10-dioxooxecan-4-yl]amino}benzoic acid (NP0277089)

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Record Information

Version

2.0

Created at

2022-09-09 01:33:12 UTC

Updated at

2022-09-09 01:33:12 UTC

NP-MRD ID

NP0277089

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{[2-(3,5-dihydroxyphenyl)-8-hydroxy-3,5,7-trimethyl-6,10-dioxooxecan-4-yl]amino}benzoic acid

Description

2-{[2-(3,5-Dihydroxyphenyl)-8-hydroxy-3,5,7-trimethyl-6,10-dioxooxecan-4-yl]amino}benzoic acid belongs to the class of organic compounds known as aminobenzoic acids. These are benzoic acids containing an amine group attached to the benzene moiety. Based on a literature review very few articles have been published on 2-{[2-(3,5-dihydroxyphenyl)-8-hydroxy-3,5,7-trimethyl-6,10-dioxooxecan-4-yl]amino}benzoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092203332D          

 34 36  0  0  0  0            999 V2000
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   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    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    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    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4815    4.6281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3381    5.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3764    6.2781    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
   -1.4289    5.7750    0.0000 C   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    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6283    3.8701    0.0000 O   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    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 O   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
   -0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    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
   -0.0000    5.7750    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  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
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 21 28  1  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
  2 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END

     RDKit          3D

 63 65  0  0  0  0  0  0  0  0999 V2000
   -0.5256   -4.2187   -1.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9027   -3.4296   -0.2584 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3567   -2.0668   -0.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3352   -1.7588   -1.7889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8176   -1.1206    0.4057 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1138   -1.8003    1.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8854   -0.0063    0.6864 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5994    1.1742    1.1818 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4554    1.9925    0.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7087    1.7101   -0.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5500    2.4762   -1.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1538    3.5612   -1.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9137    3.8549    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0677    3.0896    0.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9029    3.5275    2.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5300    4.5710    2.7790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1099    2.8969    3.2659 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640    0.3350   -0.3321 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4215    1.8301   -0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4871   -0.4170   -0.0703 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5983    0.4697   -0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7118    0.8146   -1.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7551    1.6134   -2.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8955    1.9837   -3.5755 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6758    2.0570   -1.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5831    1.7235    0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5398    2.1957    0.9363 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5264    0.9230    0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5682   -1.5462   -0.9016 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1884   -2.7378   -0.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3260   -3.0785   -1.2575 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741   -3.8383    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2761   -3.4907    0.6742 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0135   -4.5460    1.5899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3921   -4.1547   -2.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3639   -5.2821   -1.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3326   -3.7299   -2.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7627   -4.0289    0.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8465   -0.7548    0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4012   -2.8436    1.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3217   -1.5826    2.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0183   -1.2648    2.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2649   -0.3695    1.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4244    1.3725    2.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2471    0.8491   -1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7161    2.2057   -2.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8195    4.1708   -1.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3896    4.7116    0.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5603    3.3449    3.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1071    0.0592   -1.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0570    2.3928   -1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0886    2.2872    0.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4939    1.9930   -0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5731   -0.6075    1.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0106    0.4886   -2.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4101    2.8599   -3.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5052    2.6934   -1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4997    1.9692    1.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4714    0.6724    1.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2743   -4.1872    0.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4901   -4.7273   -0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118   -2.6176    1.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8450   -4.6639    2.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  1  0
 18  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 17  1  0
 15 16  2  0
  7  5  1  0
  5  6  1  0
  5  3  1  0
  3  4  2  0
  3  2  1  0
  2  1  1  0
  2 33  1  0
 33 34  1  0
 33 32  1  0
 32 30  1  0
 30 31  2  0
 30 29  1  0
 29 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 20 18  1  0
 28 21  1  0
 14  9  1  0
 19 51  1  0
 19 52  1  0
 19 53  1  0
 18 50  1  6
  7 43  1  1
  8 44  1  0
 10 45  1  0
 11 46  1  0
 12 47  1  0
 13 48  1  0
 17 49  1  0
  5 39  1  6
  6 40  1  0
  6 41  1  0
  6 42  1  0
  2 38  1  1
  1 35  1  0
  1 36  1  0
  1 37  1  0
 33 62  1  1
 34 63  1  0
 32 60  1  0
 32 61  1  0
 20 54  1  1
 22 55  1  0
 24 56  1  0
 25 57  1  0
 27 58  1  0
 28 59  1  0
M  END


  Mrv1652309092203332D          

 34 36  0  0  0  0            999 V2000
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   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    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    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    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4815    4.6281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3381    5.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3764    6.2781    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
   -1.4289    5.7750    0.0000 C   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    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6283    3.8701    0.0000 O   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    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 O   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
   -0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    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
   -0.0000    5.7750    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  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
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 21 28  1  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
  2 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0277089

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C(NC2=CC=CC=C2C(O)=O)C(C)C(=O)C(C)C(O)CC(=O)OC1C1=CC(O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H29NO8/c1-12-20(29)11-21(30)34-24(15-8-16(27)10-17(28)9-15)14(3)22(13(2)23(12)31)26-19-7-5-4-6-18(19)25(32)33/h4-10,12-14,20,22,24,26-29H,11H2,1-3H3,(H,32,33)

> <INCHI_KEY>
FJQZRIZEYZKFCA-UHFFFAOYSA-N

> <FORMULA>
C25H29NO8

> <MOLECULAR_WEIGHT>
471.506

> <EXACT_MASS>
471.189316898

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
48.1340921232546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[2-(3,5-dihydroxyphenyl)-8-hydroxy-3,5,7-trimethyl-6,10-dioxooxecan-4-yl]amino}benzoic acid

> <JCHEM_LOGP>
3.829257805333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.09127025765791

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.845301771834905

> <JCHEM_PKA_STRONGEST_BASIC>
1.9970543826456901

> <JCHEM_POLAR_SURFACE_AREA>
153.39000000000001

> <JCHEM_REFRACTIVITY>
123.84460000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-{[2-(3,5-dihydroxyphenyl)-8-hydroxy-3,5,7-trimethyl-6,10-dioxooxecan-4-yl]amino}benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.000   9.240   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -1.334   8.470   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.632   8.639   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.631  10.949   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.703  11.719   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.906   7.224   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -6.668  11.550   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.334  13.090   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.000  13.860   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.000  15.400   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.334  13.090   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
HETATM   34  O   UNK     0      -0.000  10.780   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   33                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   18                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18    7   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   29                                                  
CONECT   21   20   22   28                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   21                                                       
CONECT   29   20   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32    2   34                                                  
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

View in JSmol

Synonyms

Value	Source
2-{[2-(3,5-dihydroxyphenyl)-8-hydroxy-3,5,7-trimethyl-6,10-dioxooxecan-4-yl]amino}benzoate	Generator

Chemical Formula

C₂₅H₂₉NO₈

Average Mass

471.5060 Da

Monoisotopic Mass

471.18932 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1C(NC2=CC=CC=C2C(O)=O)C(C)C(=O)C(C)C(O)CC(=O)OC1C1=CC(O)=CC(O)=C1

InChI Identifier

InChI=1S/C25H29NO8/c1-12-20(29)11-21(30)34-24(15-8-16(27)10-17(28)9-15)14(3)22(13(2)23(12)31)26-19-7-5-4-6-18(19)25(32)33/h4-10,12-14,20,22,24,26-29H,11H2,1-3H3,(H,32,33)

InChI Key

FJQZRIZEYZKFCA-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminobenzoic acids. These are benzoic acids containing an amine group attached to the benzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Aminobenzoic acids

Alternative Parents

Substituents

Aminobenzoic acid
Benzoic acid
Phenylalkylamine
Aniline or substituted anilines
Resorcinol
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Secondary aliphatic/aromatic amine
Phenol
Dicarboxylic acid or derivatives
Vinylogous amide
Amino acid
Cyclic ketone
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Amino acid or derivatives
Oxacycle
Organoheterocyclic compound
Secondary amine
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163091856

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{[2-(3,5-dihydroxyphenyl)-8-hydroxy-3,5,7-trimethyl-6,10-dioxooxecan-4-yl]amino}benzoic acid (NP0277089)

MOL for NP0277089 (2-{[2-(3,5-dihydroxyphenyl)-8-hydroxy-3,5,7-trimethyl-6,10-dioxooxecan-4-yl]amino}benzoic acid)

3D MOL for NP0277089 (2-{[2-(3,5-dihydroxyphenyl)-8-hydroxy-3,5,7-trimethyl-6,10-dioxooxecan-4-yl]amino}benzoic acid)

3D SDF for NP0277089 (2-{[2-(3,5-dihydroxyphenyl)-8-hydroxy-3,5,7-trimethyl-6,10-dioxooxecan-4-yl]amino}benzoic acid)

3D-SDF for NP0277089 (2-{[2-(3,5-dihydroxyphenyl)-8-hydroxy-3,5,7-trimethyl-6,10-dioxooxecan-4-yl]amino}benzoic acid)

PDB for NP0277089 (2-{[2-(3,5-dihydroxyphenyl)-8-hydroxy-3,5,7-trimethyl-6,10-dioxooxecan-4-yl]amino}benzoic acid)

3D PDB for NP0277089 (2-{[2-(3,5-dihydroxyphenyl)-8-hydroxy-3,5,7-trimethyl-6,10-dioxooxecan-4-yl]amino}benzoic acid)

SMILES for NP0277089 (2-{[2-(3,5-dihydroxyphenyl)-8-hydroxy-3,5,7-trimethyl-6,10-dioxooxecan-4-yl]amino}benzoic acid)

INCHI for NP0277089 (2-{[2-(3,5-dihydroxyphenyl)-8-hydroxy-3,5,7-trimethyl-6,10-dioxooxecan-4-yl]amino}benzoic acid)

Structure for NP0277089 (2-{[2-(3,5-dihydroxyphenyl)-8-hydroxy-3,5,7-trimethyl-6,10-dioxooxecan-4-yl]amino}benzoic acid)

3D Structure for NP0277089 (2-{[2-(3,5-dihydroxyphenyl)-8-hydroxy-3,5,7-trimethyl-6,10-dioxooxecan-4-yl]amino}benzoic acid)