NP-MRD: Showing NP-Card for 2,3-dihydroxy-4-{[2-(n-hydroxyimino)-3-(4-hydroxyphenyl)propanoyl]oxy}butyl 2-(n-hydroxyimino)-3-(4-hydroxyphenyl)propanoate (NP0161334)

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Record Information

Version

2.0

Created at

2022-09-02 19:28:52 UTC

Updated at

2022-09-02 19:28:52 UTC

NP-MRD ID

NP0161334

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,3-dihydroxy-4-{[2-(n-hydroxyimino)-3-(4-hydroxyphenyl)propanoyl]oxy}butyl 2-(n-hydroxyimino)-3-(4-hydroxyphenyl)propanoate

Description

2,3-Dihydroxy-4-{[2-(N-hydroxyimino)-3-(4-hydroxyphenyl)propanoyl]oxy}butyl 2-(N-hydroxyimino)-3-(4-hydroxyphenyl)propanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. 2,3-Dihydroxy-4-{[2-(N-hydroxyimino)-3-(4-hydroxyphenyl)propanoyl]oxy}butyl 2-(N-hydroxyimino)-3-(4-hydroxyphenyl)propanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004181502152D          

 34 35  0  0  0  0            999 V2000
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 N   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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -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
    5.0013   -5.3625    0.0000 O   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
    5.7158   -7.4250    0.0000 O   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
    7.1447   -6.6000    0.0000 O   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
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 O   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
   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
   12.1460   -7.8375    0.0000 O   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
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  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
  5 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  4  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 28 34  1  0  0  0  0
M  END

     RDKit          3D

 58 59  0  0  0  0  0  0  0  0999 V2000
    2.2610    0.7908    0.7492 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9347    0.3100   -0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2633   -0.2769   -1.2459 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8774   -0.3730   -1.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566   -1.1665   -0.1839 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8116   -2.4433   -0.2458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2598   -1.2299   -0.3860 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7046    0.0758   -0.3068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8760   -2.0520    0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2364   -2.1852    0.7244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1779   -1.2129    0.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8045   -0.0348    1.0884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5732   -1.6191    0.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6272   -0.6044    1.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5630    0.4218    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0718    0.1311   -1.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0401    1.0727   -2.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5026    2.3327   -2.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4853    3.2639   -3.0592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9985    2.6294   -0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0326    1.6726    0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9159   -2.8637    0.7182 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2411   -3.2160    0.7103 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3985    0.3546   -0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1726    0.9736    0.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227    0.8936    0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3675   -0.1993    1.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7231   -0.2325    0.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3625    0.7817    0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7416    0.7110   -0.0728 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6196    1.8602   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2540    1.9232   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0511   -0.1485   -1.1921 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -0.7474   -2.2678 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5842   -0.8316   -2.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3707    0.6216   -1.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5133   -0.7402    0.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0684   -2.7007   -1.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4033   -1.6507   -1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1832    0.5017    0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4535   -3.1015    0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4244   -1.7624    1.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6371   -1.0538    1.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4398   -0.1160    2.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5003   -0.8563   -1.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4289    0.8796   -3.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3000    3.8659   -3.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5749    3.6024   -0.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6415    1.9326    1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6236   -4.0539    1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8288    2.0392    0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9436    0.4564    1.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8611   -1.0027    1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3116   -1.0846    1.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4086    1.0952    0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1061    2.6746   -0.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6717    2.7637   -0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9377   -1.0718   -3.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 22  1  0
 22 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 13 11  1  0
 11 12  2  0
 11 10  1  0
 10  9  1  0
  9  7  1  0
  7  8  1  0
  7  5  1  0
  5  6  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  0
  2 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 24 33  2  0
 33 34  1  0
 21 15  1  0
 32 26  1  0
 23 50  1  0
 14 43  1  0
 14 44  1  0
 16 45  1  0
 17 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
  9 41  1  0
  9 42  1  0
  7 39  1  6
  8 40  1  0
  5 37  1  1
  6 38  1  0
  4 35  1  0
  4 36  1  0
 25 51  1  0
 25 52  1  0
 27 53  1  0
 28 54  1  0
 30 55  1  0
 31 56  1  0
 32 57  1  0
 34 58  1  0
M  END


  Mrv1533004181502152D          

 34 35  0  0  0  0            999 V2000
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 N   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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -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
    5.0013   -5.3625    0.0000 O   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
    5.7158   -7.4250    0.0000 O   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
    7.1447   -6.6000    0.0000 O   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
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 O   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
   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
   12.1460   -7.8375    0.0000 O   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
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  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
  5 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  4  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 28 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0161334

> <DATABASE_NAME>
NP-MRD

> <SMILES>
ON=C(CC1=CC=C(O)C=C1)C(=O)OCC(O)C(O)COC(=O)C(CC1=CC=C(O)C=C1)=NO

> <INCHI_IDENTIFIER>
InChI=1S/C22H24N2O10/c25-15-5-1-13(2-6-15)9-17(23-31)21(29)33-11-19(27)20(28)12-34-22(30)18(24-32)10-14-3-7-16(26)8-4-14/h1-8,19-20,25-28,31-32H,9-12H2

> <INCHI_KEY>
BXRQJOBHKCDAJW-UHFFFAOYSA-N

> <FORMULA>
C22H24N2O10

> <MOLECULAR_WEIGHT>
476.438

> <EXACT_MASS>
476.143094981

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
46.62052145653499

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-dihydroxy-4-{[2-(N-hydroxyimino)-3-(4-hydroxyphenyl)propanoyl]oxy}butyl 2-(N-hydroxyimino)-3-(4-hydroxyphenyl)propanoate

> <ALOGPS_LOGP>
1.13

> <JCHEM_LOGP>
2.538516426

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.931185524077088

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.329137080169751

> <JCHEM_PKA_STRONGEST_BASIC>
-2.513622183507787

> <JCHEM_POLAR_SURFACE_AREA>
198.7

> <JCHEM_REFRACTIVITY>
116.5226

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydroxy-4-{[2-(N-hydroxyimino)-3-(4-hydroxyphenyl)propanoyl]oxy}butyl 2-(N-hydroxyimino)-3-(4-hydroxyphenyl)propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-15         0                                  
HETATM    1  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM    2  N   UNK     0       4.001 -10.010   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.669 -13.860   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      13.337 -12.320   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      14.670 -10.010   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      16.004 -13.860   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0      14.670 -14.630   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      20.005 -11.550   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      21.339 -12.320   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      22.673 -14.630   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10    5                                                       
CONECT   12    3   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28                                                       
CONECT   28   27   29   34                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   28                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   70    0
END

View in JSmol

Synonyms

Value	Source
2,3-Dihydroxy-4-{[2-(N-hydroxyimino)-3-(4-hydroxyphenyl)propanoyl]oxy}butyl 2-(N-hydroxyimino)-3-(4-hydroxyphenyl)propanoic acid	Generator

Chemical Formula

C₂₂H₂₄N₂O₁₀

Average Mass

476.4380 Da

Monoisotopic Mass

476.14309 Da

IUPAC Name

2,3-dihydroxy-4-{[2-(N-hydroxyimino)-3-(4-hydroxyphenyl)propanoyl]oxy}butyl 2-(N-hydroxyimino)-3-(4-hydroxyphenyl)propanoate

Traditional Name

2,3-dihydroxy-4-{[2-(N-hydroxyimino)-3-(4-hydroxyphenyl)propanoyl]oxy}butyl 2-(N-hydroxyimino)-3-(4-hydroxyphenyl)propanoate

CAS Registry Number

Not Available

SMILES

ON=C(CC1=CC=C(O)C=C1)C(=O)OCC(O)C(O)COC(=O)C(CC1=CC=C(O)C=C1)=NO

InChI Identifier

InChI=1S/C22H24N2O10/c25-15-5-1-13(2-6-15)9-17(23-31)21(29)33-11-19(27)20(28)12-34-22(30)18(24-32)10-14-3-7-16(26)8-4-14/h1-8,19-20,25-28,31-32H,9-12H2

InChI Key

BXRQJOBHKCDAJW-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 fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Ketoxime
1,2-diol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Oxime
Alcohol
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Organonitrogen compound
Organooxygen 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	1.13	ALOGPS
logP	2.54	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	4.33	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	198.7 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	116.52 m³·mol⁻¹	ChemAxon
Polarizability	46.62 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	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

75079967

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2,3-dihydroxy-4-{[2-(n-hydroxyimino)-3-(4-hydroxyphenyl)propanoyl]oxy}butyl 2-(n-hydroxyimino)-3-(4-hydroxyphenyl)propanoate (NP0161334)

MOL for NP0161334 (2,3-dihydroxy-4-{[2-(n-hydroxyimino)-3-(4-hydroxyphenyl)propanoyl]oxy}butyl 2-(n-hydroxyimino)-3-(4-hydroxyphenyl)propanoate)

3D MOL for NP0161334 (2,3-dihydroxy-4-{[2-(n-hydroxyimino)-3-(4-hydroxyphenyl)propanoyl]oxy}butyl 2-(n-hydroxyimino)-3-(4-hydroxyphenyl)propanoate)

3D SDF for NP0161334 (2,3-dihydroxy-4-{[2-(n-hydroxyimino)-3-(4-hydroxyphenyl)propanoyl]oxy}butyl 2-(n-hydroxyimino)-3-(4-hydroxyphenyl)propanoate)

3D-SDF for NP0161334 (2,3-dihydroxy-4-{[2-(n-hydroxyimino)-3-(4-hydroxyphenyl)propanoyl]oxy}butyl 2-(n-hydroxyimino)-3-(4-hydroxyphenyl)propanoate)

PDB for NP0161334 (2,3-dihydroxy-4-{[2-(n-hydroxyimino)-3-(4-hydroxyphenyl)propanoyl]oxy}butyl 2-(n-hydroxyimino)-3-(4-hydroxyphenyl)propanoate)

3D PDB for NP0161334 (2,3-dihydroxy-4-{[2-(n-hydroxyimino)-3-(4-hydroxyphenyl)propanoyl]oxy}butyl 2-(n-hydroxyimino)-3-(4-hydroxyphenyl)propanoate)

SMILES for NP0161334 (2,3-dihydroxy-4-{[2-(n-hydroxyimino)-3-(4-hydroxyphenyl)propanoyl]oxy}butyl 2-(n-hydroxyimino)-3-(4-hydroxyphenyl)propanoate)

INCHI for NP0161334 (2,3-dihydroxy-4-{[2-(n-hydroxyimino)-3-(4-hydroxyphenyl)propanoyl]oxy}butyl 2-(n-hydroxyimino)-3-(4-hydroxyphenyl)propanoate)

Structure for NP0161334 (2,3-dihydroxy-4-{[2-(n-hydroxyimino)-3-(4-hydroxyphenyl)propanoyl]oxy}butyl 2-(n-hydroxyimino)-3-(4-hydroxyphenyl)propanoate)

3D Structure for NP0161334 (2,3-dihydroxy-4-{[2-(n-hydroxyimino)-3-(4-hydroxyphenyl)propanoyl]oxy}butyl 2-(n-hydroxyimino)-3-(4-hydroxyphenyl)propanoate)