NP-MRD: Showing NP-Card for 4,5,4'-trihydroxy-3,3'-iminodibenzoic acid (NP0041716)

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Record Information

Version

2.0

Created at

2021-06-20 23:34:00 UTC

Updated at

2021-06-30 00:16:23 UTC

NP-MRD ID

NP0041716

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,5,4'-trihydroxy-3,3'-iminodibenzoic acid

Provided By

JEOL Database JEOL Logo

Description

4,5,4'-Trihydroxy-3,3'-iminodibenzoic acid belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups. 4,5,4'-trihydroxy-3,3'-iminodibenzoic acid is found in Viscum album L. 4,5,4'-trihydroxy-3,3'-iminodibenzoic acid was first documented in 2012 (Amer, B., et al.). Based on a literature review very few articles have been published on 4,5,4'-trihydroxy-3,3'-iminodibenzoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101343D          

 33 34  0  0  0  0            999 V2000
   -3.3006   -3.4787    1.6815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4986   -4.3048    1.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3327   -5.4756    1.9276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6187   -4.1667    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7114   -5.1683   -0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0961   -4.9942   -1.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0094   -3.8214   -2.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8407   -3.6589   -3.1920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9212   -2.8078   -1.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0089   -1.6673   -2.6108 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2948   -0.3207   -2.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1573    0.2392   -1.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4510    1.5966   -0.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3210    2.2143    0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5535    3.3793    0.7851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091    1.3475    1.4592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8753    2.4145   -1.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9923    1.8678   -3.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3895    2.6118   -4.2243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7003    0.5220   -3.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8132    0.0057   -4.6317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7198   -2.9929   -0.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9683   -5.4277    2.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6236   -6.0835    0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8119   -5.7583   -1.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8237   -2.7052   -3.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1451   -1.8714   -3.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8035   -0.3743   -0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8799    1.8758    2.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0994    3.4618   -1.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5654    3.5212   -3.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1209    0.7608   -5.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4537   -2.2398   -0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
 12 13  2  0  0  0  0
  5  4  2  0  0  0  0
 13 17  1  0  0  0  0
  4 22  1  0  0  0  0
 22  9  2  0  0  0  0
 17 18  2  0  0  0  0
 13 14  1  0  0  0  0
 11 10  1  0  0  0  0
 14 16  1  0  0  0  0
 20 11  2  0  0  0  0
 14 15  2  0  0  0  0
 10  9  1  0  0  0  0
 20 21  1  0  0  0  0
 18 19  1  0  0  0  0
  9  7  1  0  0  0  0
  4  2  1  0  0  0  0
 11 12  1  0  0  0  0
  2  3  1  0  0  0  0
  7  6  2  0  0  0  0
  2  1  2  0  0  0  0
 18 20  1  0  0  0  0
  7  8  1  0  0  0  0
 17 30  1  0  0  0  0
 12 28  1  0  0  0  0
 10 27  1  0  0  0  0
  6 25  1  0  0  0  0
  5 24  1  0  0  0  0
 22 33  1  0  0  0  0
 16 29  1  0  0  0  0
 21 32  1  0  0  0  0
 19 31  1  0  0  0  0
  3 23  1  0  0  0  0
  8 26  1  0  0  0  0
M  END

     RDKit          3D

 33 34  0  0  0  0  0  0  0  0999 V2000
   -3.3006   -3.4787    1.6815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4986   -4.3048    1.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3327   -5.4756    1.9276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6187   -4.1667    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7114   -5.1683   -0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0961   -4.9942   -1.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0094   -3.8214   -2.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8407   -3.6589   -3.1920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9212   -2.8078   -1.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0089   -1.6673   -2.6108 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2948   -0.3207   -2.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1573    0.2392   -1.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4510    1.5966   -0.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3210    2.2143    0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5535    3.3793    0.7851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091    1.3475    1.4592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8753    2.4145   -1.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9923    1.8678   -3.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3895    2.6118   -4.2243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7003    0.5220   -3.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8132    0.0057   -4.6317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7198   -2.9929   -0.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9683   -5.4277    2.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6236   -6.0835    0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8119   -5.7583   -1.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8237   -2.7052   -3.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1451   -1.8714   -3.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8035   -0.3743   -0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8799    1.8758    2.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0994    3.4618   -1.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5654    3.5212   -3.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1209    0.7608   -5.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4537   -2.2398   -0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
 12 13  2  0
  5  4  2  0
 13 17  1  0
  4 22  1  0
 22  9  2  0
 17 18  2  0
 13 14  1  0
 11 10  1  0
 14 16  1  0
 20 11  2  0
 14 15  2  0
 10  9  1  0
 20 21  1  0
 18 19  1  0
  9  7  1  0
  4  2  1  0
 11 12  1  0
  2  3  1  0
  7  6  2  0
  2  1  2  0
 18 20  1  0
  7  8  1  0
 17 30  1  0
 12 28  1  0
 10 27  1  0
  6 25  1  0
  5 24  1  0
 22 33  1  0
 16 29  1  0
 21 32  1  0
 19 31  1  0
  3 23  1  0
  8 26  1  0
M  END


  Mrv1652306212101343D          

 33 34  0  0  0  0            999 V2000
   -3.3006   -3.4787    1.6815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4986   -4.3048    1.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3327   -5.4756    1.9276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6187   -4.1667    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7114   -5.1683   -0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0961   -4.9942   -1.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0094   -3.8214   -2.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8407   -3.6589   -3.1920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9212   -2.8078   -1.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0089   -1.6673   -2.6108 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2948   -0.3207   -2.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1573    0.2392   -1.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4510    1.5966   -0.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3210    2.2143    0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5535    3.3793    0.7851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091    1.3475    1.4592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8753    2.4145   -1.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9923    1.8678   -3.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3895    2.6118   -4.2243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7003    0.5220   -3.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8132    0.0057   -4.6317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7198   -2.9929   -0.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9683   -5.4277    2.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6236   -6.0835    0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8119   -5.7583   -1.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8237   -2.7052   -3.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1451   -1.8714   -3.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8035   -0.3743   -0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8799    1.8758    2.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0994    3.4618   -1.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5654    3.5212   -3.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1209    0.7608   -5.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4537   -2.2398   -0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
 12 13  2  0  0  0  0
  5  4  2  0  0  0  0
 13 17  1  0  0  0  0
  4 22  1  0  0  0  0
 22  9  2  0  0  0  0
 17 18  2  0  0  0  0
 13 14  1  0  0  0  0
 11 10  1  0  0  0  0
 14 16  1  0  0  0  0
 20 11  2  0  0  0  0
 14 15  2  0  0  0  0
 10  9  1  0  0  0  0
 20 21  1  0  0  0  0
 18 19  1  0  0  0  0
  9  7  1  0  0  0  0
  4  2  1  0  0  0  0
 11 12  1  0  0  0  0
  2  3  1  0  0  0  0
  7  6  2  0  0  0  0
  2  1  2  0  0  0  0
 18 20  1  0  0  0  0
  7  8  1  0  0  0  0
 17 30  1  0  0  0  0
 12 28  1  0  0  0  0
 10 27  1  0  0  0  0
  6 25  1  0  0  0  0
  5 24  1  0  0  0  0
 22 33  1  0  0  0  0
 16 29  1  0  0  0  0
 21 32  1  0  0  0  0
 19 31  1  0  0  0  0
  3 23  1  0  0  0  0
  8 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041716

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C([H])C([H])=C(O[H])C(N([H])C2=C(O[H])C(O[H])=C([H])C(=C2[H])C(=O)O[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C14H11NO7/c16-10-2-1-6(13(19)20)3-8(10)15-9-4-7(14(21)22)5-11(17)12(9)18/h1-5,15-18H,(H,19,20)(H,21,22)

> <INCHI_KEY>
SGWGZSCMNQNCEK-UHFFFAOYSA-N

> <FORMULA>
C14H11NO7

> <MOLECULAR_WEIGHT>
305.242

> <EXACT_MASS>
305.053551698

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
28.56194467741915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(5-carboxy-2-hydroxyphenyl)amino]-4,5-dihydroxybenzoic acid

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
1.8176414423333331

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.255702765907672

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.626450332731521

> <JCHEM_PKA_STRONGEST_BASIC>
0.7247625265288802

> <JCHEM_POLAR_SURFACE_AREA>
147.32

> <JCHEM_REFRACTIVITY>
74.9993

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(5-carboxy-2-hydroxyphenyl)amino]-4,5-dihydroxybenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 33 34  0  0  0  0  0  0  0  0999 V2000
   -3.3006   -3.4787    1.6815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4986   -4.3048    1.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3327   -5.4756    1.9276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6187   -4.1667    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7114   -5.1683   -0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0961   -4.9942   -1.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0094   -3.8214   -2.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8407   -3.6589   -3.1920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9212   -2.8078   -1.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0089   -1.6673   -2.6108 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2948   -0.3207   -2.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1573    0.2392   -1.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4510    1.5966   -0.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3210    2.2143    0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5535    3.3793    0.7851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091    1.3475    1.4592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8753    2.4145   -1.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9923    1.8678   -3.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3895    2.6118   -4.2243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7003    0.5220   -3.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8132    0.0057   -4.6317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7198   -2.9929   -0.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9683   -5.4277    2.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6236   -6.0835    0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8119   -5.7583   -1.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8237   -2.7052   -3.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1451   -1.8714   -3.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8035   -0.3743   -0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8799    1.8758    2.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0994    3.4618   -1.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5654    3.5212   -3.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1209    0.7608   -5.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4537   -2.2398   -0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
 12 13  2  0
  5  4  2  0
 13 17  1  0
  4 22  1  0
 22  9  2  0
 17 18  2  0
 13 14  1  0
 11 10  1  0
 14 16  1  0
 20 11  2  0
 14 15  2  0
 10  9  1  0
 20 21  1  0
 18 19  1  0
  9  7  1  0
  4  2  1  0
 11 12  1  0
  2  3  1  0
  7  6  2  0
  2  1  2  0
 18 20  1  0
  7  8  1  0
 17 30  1  0
 12 28  1  0
 10 27  1  0
  6 25  1  0
  5 24  1  0
 22 33  1  0
 16 29  1  0
 21 32  1  0
 19 31  1  0
  3 23  1  0
  8 26  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  O   UNK     0      -3.301  -3.479   1.682  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.499  -4.305   1.287  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.333  -5.476   1.928  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.619  -4.167   0.102  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.711  -5.168  -0.268  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.096  -4.994  -1.391  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.009  -3.821  -2.131  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.841  -3.659  -3.192  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.921  -2.808  -1.795  0.00  0.00           C+0
HETATM   10  N   UNK     0      -1.009  -1.667  -2.611  0.00  0.00           N+0
HETATM   11  C   UNK     0      -1.295  -0.321  -2.319  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.157   0.239  -1.045  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.451   1.597  -0.822  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.321   2.214   0.520  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.554   3.379   0.785  0.00  0.00           O+0
HETATM   16  O   UNK     0      -0.909   1.347   1.459  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.875   2.414  -1.879  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.992   1.868  -3.148  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.389   2.612  -4.224  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.700   0.522  -3.363  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.813   0.006  -4.632  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.720  -2.993  -0.663  0.00  0.00           C+0
HETATM   23  H   UNK     0      -2.968  -5.428   2.672  0.00  0.00           H+0
HETATM   24  H   UNK     0      -0.624  -6.083   0.312  0.00  0.00           H+0
HETATM   25  H   UNK     0       0.812  -5.758  -1.680  0.00  0.00           H+0
HETATM   26  H   UNK     0       0.824  -2.705  -3.397  0.00  0.00           H+0
HETATM   27  H   UNK     0      -1.145  -1.871  -3.603  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.804  -0.374  -0.221  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.880   1.876   2.284  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.099   3.462  -1.696  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.565   3.521  -3.923  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.121   0.761  -5.174  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.454  -2.240  -0.385  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    4    3    1                                                  
CONECT    3    2   23                                                       
CONECT    4    5   22    2                                                  
CONECT    5    6    4   24                                                  
CONECT    6    5    7   25                                                  
CONECT    7    9    6    8                                                  
CONECT    8    7   26                                                       
CONECT    9   22   10    7                                                  
CONECT   10   11    9   27                                                  
CONECT   11   10   20   12                                                  
CONECT   12   13   11   28                                                  
CONECT   13   12   17   14                                                  
CONECT   14   13   16   15                                                  
CONECT   15   14                                                            
CONECT   16   14   29                                                       
CONECT   17   13   18   30                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   31                                                       
CONECT   20   11   21   18                                                  
CONECT   21   20   32                                                       
CONECT   22    4    9   33                                                  
CONECT   23    3                                                            
CONECT   24    5                                                            
CONECT   25    6                                                            
CONECT   26    8                                                            
CONECT   27   10                                                            
CONECT   28   12                                                            
CONECT   29   16                                                            
CONECT   30   17                                                            
CONECT   31   19                                                            
CONECT   32   21                                                            
CONECT   33   22                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   68    0
END

RDKit          3D

33 34  0  0  0  0  0  0  0  0999 V2000
   -3.3006   -3.4787    1.6815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4986   -4.3048    1.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3327   -5.4756    1.9276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6187   -4.1667    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7114   -5.1683   -0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0961   -4.9942   -1.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0094   -3.8214   -2.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8407   -3.6589   -3.1920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9212   -2.8078   -1.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0089   -1.6673   -2.6108 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2948   -0.3207   -2.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1573    0.2392   -1.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4510    1.5966   -0.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3210    2.2143    0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5535    3.3793    0.7851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091    1.3475    1.4592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8753    2.4145   -1.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9923    1.8678   -3.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3895    2.6118   -4.2243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7003    0.5220   -3.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8132    0.0057   -4.6317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7198   -2.9929   -0.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9683   -5.4277    2.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6236   -6.0835    0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8119   -5.7583   -1.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8237   -2.7052   -3.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1451   -1.8714   -3.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8035   -0.3743   -0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8799    1.8758    2.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0994    3.4618   -1.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5654    3.5212   -3.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1209    0.7608   -5.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4537   -2.2398   -0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
 12 13  2  0
  5  4  2  0
 13 17  1  0
  4 22  1  0
 22  9  2  0
 17 18  2  0
 13 14  1  0
 11 10  1  0
 14 16  1  0
 20 11  2  0
 14 15  2  0
 10  9  1  0
 20 21  1  0
 18 19  1  0
  9  7  1  0
  4  2  1  0
 11 12  1  0
  2  3  1  0
  7  6  2  0
  2  1  2  0
 18 20  1  0
  7  8  1  0
 17 30  1  0
 12 28  1  0
 10 27  1  0
  6 25  1  0
  5 24  1  0
 22 33  1  0
 16 29  1  0
 21 32  1  0
 19 31  1  0
  3 23  1  0
  8 26  1  0
M  END

View in JSmol

Synonyms

Value	Source
4,5,4'-Trihydroxy-3,3'-iminodibenzoate	Generator

Chemical Formula

C₁₄H₁₁NO₇

Average Mass

305.2420 Da

Monoisotopic Mass

305.05355 Da

IUPAC Name

3-[(5-carboxy-2-hydroxyphenyl)amino]-4,5-dihydroxybenzoic acid

Traditional Name

3-[(5-carboxy-2-hydroxyphenyl)amino]-4,5-dihydroxybenzoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C1=C([H])C([H])=C(O[H])C(N([H])C2=C(O[H])C(O[H])=C([H])C(=C2[H])C(=O)O[H])=C1[H]

InChI Identifier

InChI=1S/C14H11NO7/c16-10-2-1-6(13(19)20)3-8(10)15-9-4-7(14(21)22)5-11(17)12(9)18/h1-5,15-18H,(H,19,20)(H,21,22)

InChI Key

SGWGZSCMNQNCEK-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-D6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-D6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-D6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-D6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-D6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-D6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-D6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-D6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-D6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-D6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-D6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-D6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-D6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-D6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-D6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-D6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-D6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-D6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-D6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-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
Viscum album	JEOL database	Amer, B., et al, Phytochem. Lett. 5, 677 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Hydroxybenzoic acid derivatives

Alternative Parents

Substituents

Dihydroxybenzoic acid
Hydroxybenzoic acid
Aminobenzoic acid
Aminobenzoic acid or derivatives
Benzoic acid
Catechol
M-aminophenol
O-aminophenol
Aminophenol
Benzoyl
Aniline or substituted anilines
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Dicarboxylic acid or derivatives
Amino acid or derivatives
Amino acid
Carboxylic acid derivative
Carboxylic acid
Secondary amine
Amine
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen 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	2.49	ALOGPS
logP	1.82	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	4.63	ChemAxon
pKa (Strongest Basic)	0.72	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	147.32 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	75 m³·mol⁻¹	ChemAxon
Polarizability	28.56 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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

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

155818992

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Amer, B., et al. (2012). Amer, B., et al, Phytochem. Lett. 5, 677 (2012). Phytochem..

Showing NP-Card for 4,5,4'-trihydroxy-3,3'-iminodibenzoic acid (NP0041716)

MOL for NP0041716 (4,5,4'-trihydroxy-3,3'-iminodibenzoic acid )

3D MOL for NP0041716 (4,5,4'-trihydroxy-3,3'-iminodibenzoic acid )

3D SDF for NP0041716 (4,5,4'-trihydroxy-3,3'-iminodibenzoic acid )

3D-SDF for NP0041716 (4,5,4'-trihydroxy-3,3'-iminodibenzoic acid )

PDB for NP0041716 (4,5,4'-trihydroxy-3,3'-iminodibenzoic acid )

3D PDB for NP0041716 (4,5,4'-trihydroxy-3,3'-iminodibenzoic acid )

SMILES for NP0041716 (4,5,4'-trihydroxy-3,3'-iminodibenzoic acid )

INCHI for NP0041716 (4,5,4'-trihydroxy-3,3'-iminodibenzoic acid )

Structure for NP0041716 (4,5,4'-trihydroxy-3,3'-iminodibenzoic acid )

3D Structure for NP0041716 (4,5,4'-trihydroxy-3,3'-iminodibenzoic acid )