NP-MRD: Showing NP-Card for n-(6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexan-2-yl)-2,3-dihydroxybenzenecarboximidic acid (NP0166497)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-03 01:53:40 UTC

Updated at

2022-09-03 01:53:40 UTC

NP-MRD ID

NP0166497

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-(6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexan-2-yl)-2,3-dihydroxybenzenecarboximidic acid

Description

N-(6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexan-2-yl)-2,3-dihydroxybenzene-1-carboximidic acid belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. N-(6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexan-2-yl)-2,3-dihydroxybenzene-1-carboximidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241511062D          

 29 30  0  0  0  0            999 V2000
    8.5737   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  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
  9 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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
  3 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END

     RDKit          3D

 53 54  0  0  0  0  0  0  0  0999 V2000
   -4.0766   -2.8743   -0.5950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9348   -1.6087   -0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7052   -1.1948   -1.2506 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6749   -2.1878   -1.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4801   -1.4457   -2.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0878   -0.5183   -1.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5150   -1.2941    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1011   -0.4299    1.1812 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1594    0.6077    1.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    1.3441    2.7278 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3366    0.1590    0.6397 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5945   -0.1134    1.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469   -0.8780    2.2067 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8035    0.4590    0.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7245    1.3066   -0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8624    1.8817   -0.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0821    1.6252   -0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1454    0.7937    0.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3802    0.5315    1.2223 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0147    0.1985    1.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2130   -0.6020    2.3028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9955   -0.7172   -0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1703   -1.2956    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2503   -0.5550    0.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1976    0.8081    0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0676    1.4031    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0020    2.7899   -0.0934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9803    0.6487   -0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8883    1.3007   -0.8901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4671   -0.2071   -1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0977   -2.7853   -2.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4494   -2.8617   -0.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3467   -2.1298   -2.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8049   -0.8091   -3.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6188    0.2795   -0.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9591   -0.0188   -1.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -2.1312   -0.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4010   -1.7842    0.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4117   -1.0483    2.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6809    0.0757    2.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2090    1.3065    0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0606    1.6877    3.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1700    0.7699   -0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7569    1.5072   -0.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7872    2.5345   -1.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9999    2.0677   -0.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2184    0.9403    0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6648   -1.1364    2.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1855   -2.3948    0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1355   -1.0323    0.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0553    1.3757    0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7577    3.3836    0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7304    2.2681   -1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  0
  2 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 28 22  1  0
 20 14  1  0
 10 42  1  0
  9 40  1  0
  9 41  1  0
  8 39  1  1
  7 37  1  0
  7 38  1  0
  6 35  1  0
  6 36  1  0
  5 33  1  0
  5 34  1  0
  4 31  1  0
  4 32  1  0
  3 30  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 27 52  1  0
 29 53  1  0
 11 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 19 47  1  0
 21 48  1  0
M  END


  Mrv1533004241511062D          

 29 30  0  0  0  0            999 V2000
    8.5737   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  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
  9 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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
  3 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0166497

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC(CCCCNC(=O)C1=CC=CC(O)=C1O)NC(=O)C1=CC=CC(O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2O7/c23-11-12(22-20(29)14-7-4-9-16(25)18(14)27)5-1-2-10-21-19(28)13-6-3-8-15(24)17(13)26/h3-4,6-9,12,23-27H,1-2,5,10-11H2,(H,21,28)(H,22,29)

> <INCHI_KEY>
WNBVGSNESTZACV-UHFFFAOYSA-N

> <FORMULA>
C20H24N2O7

> <MOLECULAR_WEIGHT>
404.419

> <EXACT_MASS>
404.158351121

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
41.95241436398472

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{6-[(2,3-dihydroxyphenyl)formamido]-1-hydroxyhexan-2-yl}-2,3-dihydroxybenzamide

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
2.4008942549999994

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.608533657234958

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.006678157752589

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3404320292645844

> <JCHEM_POLAR_SURFACE_AREA>
159.35

> <JCHEM_REFRACTIVITY>
106.09429999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{6-[(2,3-dihydroxyphenyl)formamido]-1-hydroxyhexan-2-yl}-2,3-dihydroxybenzamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  O   UNK     0      16.004  -9.240   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       8.002 -12.320   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      16.004 -12.320   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      17.338 -10.010   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.005 -11.550   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      21.339 -12.320   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      20.005 -16.170   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      17.338 -14.630   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   19                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   11   18                                                  
CONECT   18   17                                                            
CONECT   19    3   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   22   29                                                  
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

View in JSmol

Synonyms

Value	Source
N-(6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexan-2-yl)-2,3-dihydroxybenzene-1-carboximidate	Generator

Chemical Formula

C₂₀H₂₄N₂O₇

Average Mass

404.4190 Da

Monoisotopic Mass

404.15835 Da

IUPAC Name

N-{6-[(2,3-dihydroxyphenyl)formamido]-1-hydroxyhexan-2-yl}-2,3-dihydroxybenzamide

Traditional Name

N-{6-[(2,3-dihydroxyphenyl)formamido]-1-hydroxyhexan-2-yl}-2,3-dihydroxybenzamide

CAS Registry Number

Not Available

SMILES

OCC(CCCCNC(=O)C1=CC=CC(O)=C1O)NC(=O)C1=CC=CC(O)=C1O

InChI Identifier

InChI=1S/C20H24N2O7/c23-11-12(22-20(29)14-7-4-9-16(25)18(14)27)5-1-2-10-21-19(28)13-6-3-8-15(24)17(13)26/h3-4,6-9,12,23-27H,1-2,5,10-11H2,(H,21,28)(H,22,29)

InChI Key

WNBVGSNESTZACV-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 catechols. Catechols are compounds containing a 1,2-benzenediol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Carboximidic acid
Carboximidic acid derivative
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Alcohol
Primary alcohol
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

salicylamides (CHEBI:31877 )

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	1.25	ALOGPS
logP	2.4	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	8.01	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	159.35 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	106.09 m³·mol⁻¹	ChemAxon
Polarizability	41.95 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

C12220

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

129086

PDB ID

Not Available

ChEBI ID

31877

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-(6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexan-2-yl)-2,3-dihydroxybenzenecarboximidic acid (NP0166497)

MOL for NP0166497 (n-(6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexan-2-yl)-2,3-dihydroxybenzenecarboximidic acid)

3D MOL for NP0166497 (n-(6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexan-2-yl)-2,3-dihydroxybenzenecarboximidic acid)

3D SDF for NP0166497 (n-(6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexan-2-yl)-2,3-dihydroxybenzenecarboximidic acid)

3D-SDF for NP0166497 (n-(6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexan-2-yl)-2,3-dihydroxybenzenecarboximidic acid)

PDB for NP0166497 (n-(6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexan-2-yl)-2,3-dihydroxybenzenecarboximidic acid)

3D PDB for NP0166497 (n-(6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexan-2-yl)-2,3-dihydroxybenzenecarboximidic acid)

SMILES for NP0166497 (n-(6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexan-2-yl)-2,3-dihydroxybenzenecarboximidic acid)

INCHI for NP0166497 (n-(6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexan-2-yl)-2,3-dihydroxybenzenecarboximidic acid)

Structure for NP0166497 (n-(6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexan-2-yl)-2,3-dihydroxybenzenecarboximidic acid)

3D Structure for NP0166497 (n-(6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexan-2-yl)-2,3-dihydroxybenzenecarboximidic acid)