NP-MRD: Showing NP-Card for bis(4-hydroxy-3-(hydroxyimino)cyclohexa-1,5-diene-1-carbaldehyde); 6-(hydroxyimino)-4-(hydroxymethyl)cyclohexa-2,4-dien-1-ol (NP0311792)

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Record Information

Version

2.0

Created at

2022-09-11 08:02:12 UTC

Updated at

2022-09-11 08:02:12 UTC

NP-MRD ID

NP0311792

Secondary Accession Numbers

None

Natural Product Identification

Common Name

bis(4-hydroxy-3-(hydroxyimino)cyclohexa-1,5-diene-1-carbaldehyde); 6-(hydroxyimino)-4-(hydroxymethyl)cyclohexa-2,4-dien-1-ol

Description

Bis(4-hydroxy-3-(hydroxyimino)cyclohexa-1,5-diene-1-carbaldehyde); 6-(hydroxyimino)-4-(hydroxymethyl)cyclohexa-2,4-dien-1-ol belongs to the class of organic compounds known as ketoximes. These are organic compounds with the general formula RC(R')=NOH (R,R' = organyl). Based on a literature review very few articles have been published on bis(4-hydroxy-3-(hydroxyimino)cyclohexa-1,5-diene-1-carbaldehyde); 6-(hydroxyimino)-4-(hydroxymethyl)cyclohexa-2,4-dien-1-ol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112210022D          

 33 33  0  0  0  0            999 V2000
   -0.9743    1.9875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598    1.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547    0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547   -0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691   -0.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836   -0.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598   -0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598   -1.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743   -0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743    0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7693    1.9875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4838    1.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4838    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983   -0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9127   -0.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6272   -0.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4838   -0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4838   -1.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7693   -0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7693    0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743   -3.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598   -3.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598   -4.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547   -5.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547   -5.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691   -6.2625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836   -5.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598   -6.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598   -7.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743   -5.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743   -5.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  4  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  3 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  4  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 14 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  4  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 25 33  1  0  0  0  0
M  END

     RDKit          3D

 56 56  0  0  0  0  0  0  0  0999 V2000
    3.6600   -0.3604   -0.0895 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7175    0.4468   -0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3375    0.0288    0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3432    0.8854    0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0472    0.5032    0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9620    1.4071    0.2214 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6298    2.7389    0.1078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4171   -0.9094    0.3335 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2284   -1.2304   -0.7536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2542   -1.8160    0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9950   -1.4011    0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5630    2.3143    0.6076 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5835    1.1444    0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3345    0.4317    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1807    0.9972    0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0316    0.2493    0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1479    0.8324    0.4994 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1973    2.1180    0.9798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0932   -1.1159   -0.3202 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7245   -1.9643    0.6355 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2325   -1.6530   -0.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3177   -0.9374   -0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2123    0.4273   -0.6494 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4328    0.1004    0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0118   -0.1110    0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0406    0.6196    0.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3445    0.4067    0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2346    1.1889    0.7972 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8346    2.1444    1.6834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7756   -0.6271   -0.7257 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7431   -1.4754   -0.1828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6171   -1.3783   -1.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6211   -1.1401   -0.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9251    1.4983   -0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5836    1.9427   -0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7511    3.2757   -0.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9681   -1.0216    1.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7020   -0.9641   -1.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4065   -2.8862    0.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8044   -2.1376    0.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5027    0.6615   -0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1660    2.0039    0.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4215    2.8676    0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7099   -1.1456   -1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1362   -2.6827    0.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3163   -2.6952   -1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652   -1.4263   -0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1241    1.3951   -0.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267   -0.8231    0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010    0.9591    1.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2916    1.3914    1.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    3.0318    1.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3110   -0.1339   -1.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3930   -1.9949    0.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7943   -2.1959   -1.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3947   -1.7851   -1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 18 17  1  0
 17 16  2  0
 16 15  1  0
 15 14  2  0
 14 13  1  0
 13 12  2  0
 14 22  1  0
 22 21  2  0
 21 19  1  0
 19 20  1  0
  7  6  1  0
  6  5  2  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  2  1  2  0
  3 11  1  0
 11 10  2  0
 10  8  1  0
  8  9  1  0
 33 25  1  0
 19 16  1  0
  8  5  1  0
 23 48  1  0
 24 49  1  0
 24 50  1  0
 26 51  1  0
 29 52  1  0
 30 53  1  6
 31 54  1  0
 32 55  1  0
 33 56  1  0
 18 43  1  0
 15 42  1  0
 13 41  1  0
 22 47  1  0
 21 46  1  0
 19 44  1  6
 20 45  1  0
  7 36  1  0
  4 35  1  0
  2 34  1  0
 11 40  1  0
 10 39  1  0
  8 37  1  1
  9 38  1  0
M  END


  Mrv1652309112210022D          

 33 33  0  0  0  0            999 V2000
   -0.9743    1.9875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598    1.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547    0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547   -0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691   -0.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836   -0.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598   -0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598   -1.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743   -0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743    0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7693    1.9875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4838    1.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4838    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983   -0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9127   -0.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6272   -0.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4838   -0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4838   -1.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7693   -0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7693    0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743   -3.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598   -3.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598   -4.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547   -5.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547   -5.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691   -6.2625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836   -5.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598   -6.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598   -7.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743   -5.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743   -5.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  4  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  3 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  4  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 14 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  4  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 25 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0311792

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1=CC(=NO)C(O)C=C1.ON=C1C=C(C=O)C=CC1O.ON=C1C=C(C=O)C=CC1O

> <INCHI_IDENTIFIER>
InChI=1S/C7H9NO3.2C7H7NO3/c3*9-4-5-1-2-7(10)6(3-5)8-11/h1-3,7,9-11H,4H2;2*1-4,7,10-11H

> <INCHI_KEY>
HPNRUBVGFNLMMH-UHFFFAOYSA-N

> <FORMULA>
C21H23N3O9

> <MOLECULAR_WEIGHT>
461.427

> <EXACT_MASS>
461.143429333

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
14.191876299616212

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
bis(4-hydroxy-3-(hydroxyimino)cyclohexa-1,5-diene-1-carbaldehyde); 6-(hydroxyimino)-4-(hydroxymethyl)cyclohexa-2,4-dien-1-ol

> <JCHEM_LOGP>
-0.30514495866666663

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.132500810987619

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.323119364529576

> <JCHEM_PKA_STRONGEST_BASIC>
1.1062481476288992

> <JCHEM_POLAR_SURFACE_AREA>
69.89

> <JCHEM_REFRACTIVITY>
40.690999999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
bis(4-hydroxy-3-(hydroxyimino)cyclohexa-1,5-diene-1-carbaldehyde); 6-(hydroxyimino)-4-(hydroxymethyl)cyclohexa-2,4-dien-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  O   UNK     0      -1.819   3.710   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.485   2.940   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.485   1.400   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.849   0.630   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.849  -0.910   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       2.182  -1.680   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0       3.516  -0.910   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.485  -1.680   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.485  -3.220   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.819  -0.910   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.819   0.630   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.036   3.710   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.370   2.940   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.370   1.400   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.703   0.630   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.703  -0.910   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      11.037  -1.680   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0      12.371  -0.910   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.370  -1.680   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.370  -3.220   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       7.036  -0.910   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.036   0.630   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.819  -6.300   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.485  -7.070   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.485  -8.610   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.849  -9.380   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.849 -10.920   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       2.182 -11.690   0.000  0.00  0.00           N+0
HETATM   29  O   UNK     0       3.516 -10.920   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.485 -11.690   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.485 -13.230   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.819 -10.920   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.819  -9.380   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10    3                                                       
CONECT   12   13                                                            
CONECT   13   12   14                                                       
CONECT   14   13   15   22                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   14                                                       
CONECT   23   24                                                            
CONECT   24   23   25                                                       
CONECT   25   24   26   33                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   25                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₃N₃O₉

Average Mass

461.4270 Da

Monoisotopic Mass

461.14343 Da

IUPAC Name

bis(4-hydroxy-3-(hydroxyimino)cyclohexa-1,5-diene-1-carbaldehyde); 6-(hydroxyimino)-4-(hydroxymethyl)cyclohexa-2,4-dien-1-ol

Traditional Name

bis(4-hydroxy-3-(hydroxyimino)cyclohexa-1,5-diene-1-carbaldehyde); 6-(hydroxyimino)-4-(hydroxymethyl)cyclohexa-2,4-dien-1-ol

CAS Registry Number

Not Available

SMILES

OCC1=CC(=NO)C(O)C=C1.ON=C1C=C(C=O)C=CC1O.ON=C1C=C(C=O)C=CC1O

InChI Identifier

InChI=1S/C7H9NO3.2C7H7NO3/c3*9-4-5-1-2-7(10)6(3-5)8-11/h1-3,7,9-11H,4H2;2*1-4,7,10-11H

InChI Key

HPNRUBVGFNLMMH-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 ketoximes. These are organic compounds with the general formula RC(R')=NOH (R,R' = organyl).

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Oximes

Direct Parent

Ketoximes

Alternative Parents

Substituents

Ketoxime
Secondary alcohol
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Aldehyde
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Not Available

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	-0.31	ChemAxon
pKa (Strongest Acidic)	10.32	ChemAxon
pKa (Strongest Basic)	1.11	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	69.89 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	40.69 m³·mol⁻¹	ChemAxon
Polarizability	14.19 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

163192564

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for bis(4-hydroxy-3-(hydroxyimino)cyclohexa-1,5-diene-1-carbaldehyde); 6-(hydroxyimino)-4-(hydroxymethyl)cyclohexa-2,4-dien-1-ol (NP0311792)

MOL for NP0311792 (bis(4-hydroxy-3-(hydroxyimino)cyclohexa-1,5-diene-1-carbaldehyde); 6-(hydroxyimino)-4-(hydroxymethyl)cyclohexa-2,4-dien-1-ol)

3D MOL for NP0311792 (bis(4-hydroxy-3-(hydroxyimino)cyclohexa-1,5-diene-1-carbaldehyde); 6-(hydroxyimino)-4-(hydroxymethyl)cyclohexa-2,4-dien-1-ol)

3D SDF for NP0311792 (bis(4-hydroxy-3-(hydroxyimino)cyclohexa-1,5-diene-1-carbaldehyde); 6-(hydroxyimino)-4-(hydroxymethyl)cyclohexa-2,4-dien-1-ol)

3D-SDF for NP0311792 (bis(4-hydroxy-3-(hydroxyimino)cyclohexa-1,5-diene-1-carbaldehyde); 6-(hydroxyimino)-4-(hydroxymethyl)cyclohexa-2,4-dien-1-ol)

PDB for NP0311792 (bis(4-hydroxy-3-(hydroxyimino)cyclohexa-1,5-diene-1-carbaldehyde); 6-(hydroxyimino)-4-(hydroxymethyl)cyclohexa-2,4-dien-1-ol)

3D PDB for NP0311792 (bis(4-hydroxy-3-(hydroxyimino)cyclohexa-1,5-diene-1-carbaldehyde); 6-(hydroxyimino)-4-(hydroxymethyl)cyclohexa-2,4-dien-1-ol)

SMILES for NP0311792 (bis(4-hydroxy-3-(hydroxyimino)cyclohexa-1,5-diene-1-carbaldehyde); 6-(hydroxyimino)-4-(hydroxymethyl)cyclohexa-2,4-dien-1-ol)

INCHI for NP0311792 (bis(4-hydroxy-3-(hydroxyimino)cyclohexa-1,5-diene-1-carbaldehyde); 6-(hydroxyimino)-4-(hydroxymethyl)cyclohexa-2,4-dien-1-ol)

Structure for NP0311792 (bis(4-hydroxy-3-(hydroxyimino)cyclohexa-1,5-diene-1-carbaldehyde); 6-(hydroxyimino)-4-(hydroxymethyl)cyclohexa-2,4-dien-1-ol)

3D Structure for NP0311792 (bis(4-hydroxy-3-(hydroxyimino)cyclohexa-1,5-diene-1-carbaldehyde); 6-(hydroxyimino)-4-(hydroxymethyl)cyclohexa-2,4-dien-1-ol)