NP-MRD: Showing NP-Card for methyl N,N'-bis-(2,3-dibromo-4,5-dihydroxybenzyl)-gamma-ureidobutyrate (NP0031843)

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Record Information

Version

2.0

Created at

2021-06-19 22:48:31 UTC

Updated at

2021-06-30 00:00:41 UTC

NP-MRD ID

NP0031843

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl N,N'-bis-(2,3-dibromo-4,5-dihydroxybenzyl)-gamma-ureidobutyrate

Provided By

JEOL Database JEOL Logo

Description

Methyl 4-{[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]({[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-C-hydroxycarbonimidoyl})amino}butanoate belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. methyl N,N'-bis-(2,3-dibromo-4,5-dihydroxybenzyl)-gamma-ureidobutyrate is found in Rhodomela confervoides. It was first documented in 2006 (Ma, M., et al.). Based on a literature review very few articles have been published on methyl 4-{[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]({[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-C-hydroxycarbonimidoyl})amino}butanoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100483D          

 53 54  0  0  0  0            999 V2000
    1.8258   -4.9703   -0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0307   -4.4465   -1.5707 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1394   -3.4958   -1.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0087   -3.0874   -0.0370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6380   -2.9990   -2.3800 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6749   -1.9507   -1.9795 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0293   -0.6143   -1.6008 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9430    0.2103   -0.8106 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6742    1.2653   -1.5189 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7897    2.4721   -1.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2833    3.1773   -0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4394    4.2625   -0.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0917    4.9396    0.2056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1004    4.6947   -2.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7333    5.7789   -2.2414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5948    4.0358   -3.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0805    4.6891   -4.9846 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4427    2.9175   -3.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222    1.9966   -4.6362 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0932    0.1246    0.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8508    0.8643    1.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2789   -0.7662    1.2042 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0063   -0.6586    2.6198 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1745    0.2678    2.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0910    1.6537    2.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9433    2.5699    2.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6591    3.9040    2.8073 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2578    2.1436    3.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2135    3.1262    3.1001 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5574    0.7779    3.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3932    0.2844    3.2215 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.5155   -0.1679    2.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9118   -2.0379    2.9225 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.1910   -5.4362    0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4873   -5.7355   -0.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4422   -4.1801   -0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544   -3.8580   -2.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0609   -2.5843   -3.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2838   -2.3342   -1.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3651   -1.7839   -2.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7399   -0.0764   -2.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1031   -0.7492   -1.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5299    1.6101   -0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1079    0.8138   -2.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5576    2.8660    0.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1016    4.4448    1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9068    6.0521   -1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8371   -1.5321    0.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8858   -0.2695    3.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8392   -1.6633    3.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1138    2.0147    2.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5224    4.3472    2.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0796    2.6802    3.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0  0  0  0
  6  5  1  0  0  0  0
  5  3  1  0  0  0  0
 30 31  1  0  0  0  0
  3  2  1  0  0  0  0
 32 24  1  0  0  0  0
  2  1  1  0  0  0  0
 32 33  1  0  0  0  0
 20 21  2  0  0  0  0
 28 30  1  0  0  0  0
  3  4  2  0  0  0  0
 24 23  1  0  0  0  0
  8  9  1  0  0  0  0
 24 25  2  0  0  0  0
 23 22  1  0  0  0  0
 12 14  2  0  0  0  0
 25 26  1  0  0  0  0
 14 16  1  0  0  0  0
 22 20  1  0  0  0  0
 16 18  2  0  0  0  0
 26 28  2  0  0  0  0
 18 10  1  0  0  0  0
 20  8  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 26 27  1  0  0  0  0
 12 13  1  0  0  0  0
  8  7  1  0  0  0  0
 14 15  1  0  0  0  0
 30 32  2  0  0  0  0
 16 17  1  0  0  0  0
  7  6  1  0  0  0  0
 18 19  1  0  0  0  0
 10  9  1  0  0  0  0
 25 51  1  0  0  0  0
 27 52  1  0  0  0  0
 29 53  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 22 48  1  0  0  0  0
  7 41  1  0  0  0  0
  7 42  1  0  0  0  0
  6 39  1  0  0  0  0
  6 40  1  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
 11 45  1  0  0  0  0
 13 46  1  0  0  0  0
 15 47  1  0  0  0  0
M  END

     RDKit          3D

 53 54  0  0  0  0  0  0  0  0999 V2000
    1.8258   -4.9703   -0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0307   -4.4465   -1.5707 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1394   -3.4958   -1.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0087   -3.0874   -0.0370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6380   -2.9990   -2.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6749   -1.9507   -1.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0293   -0.6143   -1.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9430    0.2103   -0.8106 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6742    1.2653   -1.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7897    2.4721   -1.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2833    3.1773   -0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4394    4.2625   -0.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0917    4.9396    0.2056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1004    4.6947   -2.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7333    5.7789   -2.2414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5948    4.0358   -3.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0805    4.6891   -4.9846 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4427    2.9175   -3.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222    1.9966   -4.6362 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0932    0.1246    0.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8508    0.8643    1.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2789   -0.7662    1.2042 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0063   -0.6586    2.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1745    0.2678    2.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0910    1.6537    2.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9433    2.5699    2.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6591    3.9040    2.8073 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2578    2.1436    3.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2135    3.1262    3.1001 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5574    0.7779    3.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3932    0.2844    3.2215 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.5155   -0.1679    2.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9118   -2.0379    2.9225 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.1910   -5.4362    0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4873   -5.7355   -0.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4422   -4.1801   -0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544   -3.8580   -2.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0609   -2.5843   -3.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2838   -2.3342   -1.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3651   -1.7839   -2.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7399   -0.0764   -2.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1031   -0.7492   -1.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5299    1.6101   -0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1079    0.8138   -2.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5576    2.8660    0.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1016    4.4448    1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9068    6.0521   -1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8371   -1.5321    0.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8858   -0.2695    3.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8392   -1.6633    3.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1138    2.0147    2.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5224    4.3472    2.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0796    2.6802    3.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0
  6  5  1  0
  5  3  1  0
 30 31  1  0
  3  2  1  0
 32 24  1  0
  2  1  1  0
 32 33  1  0
 20 21  2  0
 28 30  1  0
  3  4  2  0
 24 23  1  0
  8  9  1  0
 24 25  2  0
 23 22  1  0
 12 14  2  0
 25 26  1  0
 14 16  1  0
 22 20  1  0
 16 18  2  0
 26 28  2  0
 18 10  1  0
 20  8  1  0
 10 11  2  0
 11 12  1  0
 26 27  1  0
 12 13  1  0
  8  7  1  0
 14 15  1  0
 30 32  2  0
 16 17  1  0
  7  6  1  0
 18 19  1  0
 10  9  1  0
 25 51  1  0
 27 52  1  0
 29 53  1  0
 23 49  1  0
 23 50  1  0
 22 48  1  0
  7 41  1  0
  7 42  1  0
  6 39  1  0
  6 40  1  0
  5 37  1  0
  5 38  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  9 43  1  0
  9 44  1  0
 11 45  1  0
 13 46  1  0
 15 47  1  0
M  END


  Mrv1652306202100483D          

 53 54  0  0  0  0            999 V2000
    1.8258   -4.9703   -0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0307   -4.4465   -1.5707 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1394   -3.4958   -1.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0087   -3.0874   -0.0370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6380   -2.9990   -2.3800 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6749   -1.9507   -1.9795 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0293   -0.6143   -1.6008 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9430    0.2103   -0.8106 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6742    1.2653   -1.5189 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7897    2.4721   -1.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2833    3.1773   -0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4394    4.2625   -0.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0917    4.9396    0.2056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1004    4.6947   -2.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7333    5.7789   -2.2414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5948    4.0358   -3.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0805    4.6891   -4.9846 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4427    2.9175   -3.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222    1.9966   -4.6362 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0932    0.1246    0.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8508    0.8643    1.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2789   -0.7662    1.2042 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0063   -0.6586    2.6198 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1745    0.2678    2.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0910    1.6537    2.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9433    2.5699    2.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6591    3.9040    2.8073 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2578    2.1436    3.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2135    3.1262    3.1001 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5574    0.7779    3.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3932    0.2844    3.2215 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.5155   -0.1679    2.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9118   -2.0379    2.9225 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.1910   -5.4362    0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4873   -5.7355   -0.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4422   -4.1801   -0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544   -3.8580   -2.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0609   -2.5843   -3.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2838   -2.3342   -1.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3651   -1.7839   -2.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7399   -0.0764   -2.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1031   -0.7492   -1.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5299    1.6101   -0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1079    0.8138   -2.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5576    2.8660    0.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1016    4.4448    1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9068    6.0521   -1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8371   -1.5321    0.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8858   -0.2695    3.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8392   -1.6633    3.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1138    2.0147    2.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5224    4.3472    2.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0796    2.6802    3.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0  0  0  0
  6  5  1  0  0  0  0
  5  3  1  0  0  0  0
 30 31  1  0  0  0  0
  3  2  1  0  0  0  0
 32 24  1  0  0  0  0
  2  1  1  0  0  0  0
 32 33  1  0  0  0  0
 20 21  2  0  0  0  0
 28 30  1  0  0  0  0
  3  4  2  0  0  0  0
 24 23  1  0  0  0  0
  8  9  1  0  0  0  0
 24 25  2  0  0  0  0
 23 22  1  0  0  0  0
 12 14  2  0  0  0  0
 25 26  1  0  0  0  0
 14 16  1  0  0  0  0
 22 20  1  0  0  0  0
 16 18  2  0  0  0  0
 26 28  2  0  0  0  0
 18 10  1  0  0  0  0
 20  8  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 26 27  1  0  0  0  0
 12 13  1  0  0  0  0
  8  7  1  0  0  0  0
 14 15  1  0  0  0  0
 30 32  2  0  0  0  0
 16 17  1  0  0  0  0
  7  6  1  0  0  0  0
 18 19  1  0  0  0  0
 10  9  1  0  0  0  0
 25 51  1  0  0  0  0
 27 52  1  0  0  0  0
 29 53  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 22 48  1  0  0  0  0
  7 41  1  0  0  0  0
  7 42  1  0  0  0  0
  6 39  1  0  0  0  0
  6 40  1  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
 11 45  1  0  0  0  0
 13 46  1  0  0  0  0
 15 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0031843

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(O[H])C(Br)=C(Br)C(=C1[H])C([H])([H])N([H])C(=O)N(C([H])([H])C1=C([H])C(O[H])=C(O[H])C(Br)=C1Br)C([H])([H])C([H])([H])C([H])([H])C(=O)OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H20Br4N2O7/c1-33-13(29)3-2-4-26(8-10-6-12(28)19(31)17(24)15(10)22)20(32)25-7-9-5-11(27)18(30)16(23)14(9)21/h5-6,27-28,30-31H,2-4,7-8H2,1H3,(H,25,32)

> <INCHI_KEY>
BANXGRRNHYDBBM-UHFFFAOYSA-N

> <FORMULA>
C20H20Br4N2O7

> <MOLECULAR_WEIGHT>
720.003

> <EXACT_MASS>
715.800403

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
53.37877976168237

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 4-{[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]({[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]carbamoyl})amino}butanoate

> <ALOGPS_LOGP>
4.63

> <JCHEM_LOGP>
4.766441090333333

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.838840780615659

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.236928538243051

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6117316746490529

> <JCHEM_POLAR_SURFACE_AREA>
139.56

> <JCHEM_REFRACTIVITY>
135.78079999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 4-{[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]({[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]carbamoyl})amino}butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 53 54  0  0  0  0  0  0  0  0999 V2000
    1.8258   -4.9703   -0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0307   -4.4465   -1.5707 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1394   -3.4958   -1.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0087   -3.0874   -0.0370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6380   -2.9990   -2.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6749   -1.9507   -1.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0293   -0.6143   -1.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9430    0.2103   -0.8106 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6742    1.2653   -1.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7897    2.4721   -1.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2833    3.1773   -0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4394    4.2625   -0.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0917    4.9396    0.2056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1004    4.6947   -2.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7333    5.7789   -2.2414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5948    4.0358   -3.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0805    4.6891   -4.9846 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4427    2.9175   -3.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222    1.9966   -4.6362 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0932    0.1246    0.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8508    0.8643    1.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2789   -0.7662    1.2042 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0063   -0.6586    2.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1745    0.2678    2.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0910    1.6537    2.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9433    2.5699    2.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6591    3.9040    2.8073 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2578    2.1436    3.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2135    3.1262    3.1001 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5574    0.7779    3.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3932    0.2844    3.2215 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.5155   -0.1679    2.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9118   -2.0379    2.9225 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.1910   -5.4362    0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4873   -5.7355   -0.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4422   -4.1801   -0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544   -3.8580   -2.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0609   -2.5843   -3.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2838   -2.3342   -1.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3651   -1.7839   -2.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7399   -0.0764   -2.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1031   -0.7492   -1.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5299    1.6101   -0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1079    0.8138   -2.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5576    2.8660    0.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1016    4.4448    1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9068    6.0521   -1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8371   -1.5321    0.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8858   -0.2695    3.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8392   -1.6633    3.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1138    2.0147    2.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5224    4.3472    2.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0796    2.6802    3.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0
  6  5  1  0
  5  3  1  0
 30 31  1  0
  3  2  1  0
 32 24  1  0
  2  1  1  0
 32 33  1  0
 20 21  2  0
 28 30  1  0
  3  4  2  0
 24 23  1  0
  8  9  1  0
 24 25  2  0
 23 22  1  0
 12 14  2  0
 25 26  1  0
 14 16  1  0
 22 20  1  0
 16 18  2  0
 26 28  2  0
 18 10  1  0
 20  8  1  0
 10 11  2  0
 11 12  1  0
 26 27  1  0
 12 13  1  0
  8  7  1  0
 14 15  1  0
 30 32  2  0
 16 17  1  0
  7  6  1  0
 18 19  1  0
 10  9  1  0
 25 51  1  0
 27 52  1  0
 29 53  1  0
 23 49  1  0
 23 50  1  0
 22 48  1  0
  7 41  1  0
  7 42  1  0
  6 39  1  0
  6 40  1  0
  5 37  1  0
  5 38  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  9 43  1  0
  9 44  1  0
 11 45  1  0
 13 46  1  0
 15 47  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       1.826  -4.970  -0.505  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.031  -4.447  -1.571  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.139  -3.496  -1.182  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.009  -3.087  -0.037  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.638  -2.999  -2.380  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.675  -1.951  -1.980  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.029  -0.614  -1.601  0.00  0.00           C+0
HETATM    8  N   UNK     0      -1.943   0.210  -0.811  0.00  0.00           N+0
HETATM    9  C   UNK     0      -2.674   1.265  -1.519  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.790   2.472  -1.802  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.283   3.177  -0.687  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.439   4.263  -0.858  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.092   4.940   0.206  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.100   4.695  -2.135  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.733   5.779  -2.241  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.595   4.036  -3.265  0.00  0.00           C+0
HETATM   17 Br   UNK     0      -0.081   4.689  -4.985  0.00  0.00          Br+0
HETATM   18  C   UNK     0      -1.443   2.918  -3.101  0.00  0.00           C+0
HETATM   19 Br   UNK     0      -2.122   1.997  -4.636  0.00  0.00          Br+0
HETATM   20  C   UNK     0      -2.093   0.125   0.563  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.851   0.864   1.190  0.00  0.00           O+0
HETATM   22  N   UNK     0      -1.279  -0.766   1.204  0.00  0.00           N+0
HETATM   23  C   UNK     0      -1.006  -0.659   2.620  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.175   0.268   2.839  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.091   1.654   2.828  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.943   2.570   2.898  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.659   3.904   2.807  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.258   2.144   3.024  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.213   3.126   3.100  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.557   0.778   3.056  0.00  0.00           C+0
HETATM   31 Br   UNK     0       4.393   0.284   3.221  0.00  0.00          Br+0
HETATM   32  C   UNK     0       1.516  -0.168   2.948  0.00  0.00           C+0
HETATM   33 Br   UNK     0       1.912  -2.038   2.922  0.00  0.00          Br+0
HETATM   34  H   UNK     0       1.191  -5.436   0.255  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.487  -5.736  -0.921  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.442  -4.180  -0.066  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.154  -3.858  -2.822  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.061  -2.584  -3.114  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.284  -2.334  -1.151  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.365  -1.784  -2.816  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.740  -0.076  -2.510  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.103  -0.749  -1.035  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.530   1.610  -0.925  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.108   0.814  -2.413  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.558   2.866   0.318  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.102   4.445   1.030  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.907   6.052  -1.318  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.837  -1.532   0.708  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.886  -0.270   3.147  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.839  -1.663   3.015  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.114   2.015   2.732  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.522   4.347   2.957  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.080   2.680   3.170  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    6    3   37   38                                             
CONECT    6    5    7   39   40                                             
CONECT    7    8    6   41   42                                             
CONECT    8    9   20    7                                                  
CONECT    9    8   10   43   44                                             
CONECT   10   18   11    9                                                  
CONECT   11   10   12   45                                                  
CONECT   12   14   11   13                                                  
CONECT   13   12   46                                                       
CONECT   14   12   16   15                                                  
CONECT   15   14   47                                                       
CONECT   16   14   18   17                                                  
CONECT   17   16                                                            
CONECT   18   16   10   19                                                  
CONECT   19   18                                                            
CONECT   20   21   22    8                                                  
CONECT   21   20                                                            
CONECT   22   23   20   48                                                  
CONECT   23   24   22   49   50                                             
CONECT   24   32   23   25                                                  
CONECT   25   24   26   51                                                  
CONECT   26   25   28   27                                                  
CONECT   27   26   52                                                       
CONECT   28   29   30   26                                                  
CONECT   29   28   53                                                       
CONECT   30   31   28   32                                                  
CONECT   31   30                                                            
CONECT   32   24   33   30                                                  
CONECT   33   32                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    5                                                            
CONECT   38    5                                                            
CONECT   39    6                                                            
CONECT   40    6                                                            
CONECT   41    7                                                            
CONECT   42    7                                                            
CONECT   43    9                                                            
CONECT   44    9                                                            
CONECT   45   11                                                            
CONECT   46   13                                                            
CONECT   47   15                                                            
CONECT   48   22                                                            
CONECT   49   23                                                            
CONECT   50   23                                                            
CONECT   51   25                                                            
CONECT   52   27                                                            
CONECT   53   29                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  108    0
END

RDKit          3D

53 54  0  0  0  0  0  0  0  0999 V2000
    1.8258   -4.9703   -0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0307   -4.4465   -1.5707 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1394   -3.4958   -1.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0087   -3.0874   -0.0370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6380   -2.9990   -2.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6749   -1.9507   -1.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0293   -0.6143   -1.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9430    0.2103   -0.8106 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6742    1.2653   -1.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7897    2.4721   -1.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2833    3.1773   -0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4394    4.2625   -0.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0917    4.9396    0.2056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1004    4.6947   -2.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7333    5.7789   -2.2414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5948    4.0358   -3.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0805    4.6891   -4.9846 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4427    2.9175   -3.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222    1.9966   -4.6362 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0932    0.1246    0.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8508    0.8643    1.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2789   -0.7662    1.2042 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0063   -0.6586    2.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1745    0.2678    2.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0910    1.6537    2.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9433    2.5699    2.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6591    3.9040    2.8073 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2578    2.1436    3.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2135    3.1262    3.1001 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5574    0.7779    3.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3932    0.2844    3.2215 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.5155   -0.1679    2.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9118   -2.0379    2.9225 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.1910   -5.4362    0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4873   -5.7355   -0.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4422   -4.1801   -0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544   -3.8580   -2.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0609   -2.5843   -3.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2838   -2.3342   -1.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3651   -1.7839   -2.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7399   -0.0764   -2.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1031   -0.7492   -1.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5299    1.6101   -0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1079    0.8138   -2.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5576    2.8660    0.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1016    4.4448    1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9068    6.0521   -1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8371   -1.5321    0.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8858   -0.2695    3.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8392   -1.6633    3.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1138    2.0147    2.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5224    4.3472    2.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0796    2.6802    3.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0
  6  5  1  0
  5  3  1  0
 30 31  1  0
  3  2  1  0
 32 24  1  0
  2  1  1  0
 32 33  1  0
 20 21  2  0
 28 30  1  0
  3  4  2  0
 24 23  1  0
  8  9  1  0
 24 25  2  0
 23 22  1  0
 12 14  2  0
 25 26  1  0
 14 16  1  0
 22 20  1  0
 16 18  2  0
 26 28  2  0
 18 10  1  0
 20  8  1  0
 10 11  2  0
 11 12  1  0
 26 27  1  0
 12 13  1  0
  8  7  1  0
 14 15  1  0
 30 32  2  0
 16 17  1  0
  7  6  1  0
 18 19  1  0
 10  9  1  0
 25 51  1  0
 27 52  1  0
 29 53  1  0
 23 49  1  0
 23 50  1  0
 22 48  1  0
  7 41  1  0
  7 42  1  0
  6 39  1  0
  6 40  1  0
  5 37  1  0
  5 38  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  9 43  1  0
  9 44  1  0
 11 45  1  0
 13 46  1  0
 15 47  1  0
M  END

View in JSmol

Synonyms

Value	Source
Methyl 4-{[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]({[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-C-hydroxycarbonimidoyl})amino}butanoic acid	Generator

Chemical Formula

C₂₀H₂₀Br₄N₂O₇

Average Mass

720.0030 Da

Monoisotopic Mass

715.80040 Da

IUPAC Name

methyl 4-{[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]({[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]carbamoyl})amino}butanoate

Traditional Name

methyl 4-{[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]({[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]carbamoyl})amino}butanoate

CAS Registry Number

Not Available

SMILES

[H]OC1=C(O[H])C(Br)=C(Br)C(=C1[H])C([H])([H])N([H])C(=O)N(C([H])([H])C1=C([H])C(O[H])=C(O[H])C(Br)=C1Br)C([H])([H])C([H])([H])C([H])([H])C(=O)OC([H])([H])[H]

InChI Identifier

InChI=1S/C20H20Br4N2O7/c1-33-13(29)3-2-4-26(8-10-6-12(28)19(31)17(24)15(10)22)20(32)25-7-9-5-11(27)18(30)16(23)14(9)21/h5-6,27-28,30-31H,2-4,7-8H2,1H3,(H,25,32)

InChI Key

BANXGRRNHYDBBM-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Rhodomela confervoides	JEOL database	Ma, M., et al, J. Nat. Prod. 69, 206 (2006)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

3-bromophenol
2-halophenol
2-bromophenol
3-halophenol
4-halophenol
4-bromophenol
Catechol
Fatty acid ester
Halobenzene
Fatty acid methyl ester
Bromobenzene
1-hydroxy-2-unsubstituted benzenoid
Fatty acyl
Monocyclic benzene moiety
Aryl halide
Aryl bromide
Methyl ester
Carboxylic acid ester
Urea
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organobromide
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organohalogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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
logP	4.63	ALOGPS
logP	4.77	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	7.24	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	139.56 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	135.78 m³·mol⁻¹	ChemAxon
Polarizability	53.38 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

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

9846860

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11672129

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ma, M., et al. (2006). Ma, M., et al, J. Nat. Prod. 69, 206 (2006). J. Nat. Prod..

Showing NP-Card for methyl N,N'-bis-(2,3-dibromo-4,5-dihydroxybenzyl)-gamma-ureidobutyrate (NP0031843)

MOL for NP0031843 (methyl N,N'-bis-(2,3-dibromo-4,5-dihydroxybenzyl)-gamma-ureidobutyrate)

3D MOL for NP0031843 (methyl N,N'-bis-(2,3-dibromo-4,5-dihydroxybenzyl)-gamma-ureidobutyrate)

3D SDF for NP0031843 (methyl N,N'-bis-(2,3-dibromo-4,5-dihydroxybenzyl)-gamma-ureidobutyrate)

3D-SDF for NP0031843 (methyl N,N'-bis-(2,3-dibromo-4,5-dihydroxybenzyl)-gamma-ureidobutyrate)

PDB for NP0031843 (methyl N,N'-bis-(2,3-dibromo-4,5-dihydroxybenzyl)-gamma-ureidobutyrate)

3D PDB for NP0031843 (methyl N,N'-bis-(2,3-dibromo-4,5-dihydroxybenzyl)-gamma-ureidobutyrate)

SMILES for NP0031843 (methyl N,N'-bis-(2,3-dibromo-4,5-dihydroxybenzyl)-gamma-ureidobutyrate)

INCHI for NP0031843 (methyl N,N'-bis-(2,3-dibromo-4,5-dihydroxybenzyl)-gamma-ureidobutyrate)

Structure for NP0031843 (methyl N,N'-bis-(2,3-dibromo-4,5-dihydroxybenzyl)-gamma-ureidobutyrate)

3D Structure for NP0031843 (methyl N,N'-bis-(2,3-dibromo-4,5-dihydroxybenzyl)-gamma-ureidobutyrate)