NP-MRD: Showing NP-Card for Aspergillusol A (NP0008808)

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Record Information

Version

2.0

Created at

2020-12-09 06:18:25 UTC

Updated at

2021-07-15 17:01:28 UTC

NP-MRD ID

NP0008808

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aspergillusol A

Provided By

NPAtlas

Description

Aspergillusol A is found in Aspergillus and Aspergillus aculeatus. Aspergillusol A was first documented in 2009 (PMID: 19824618). Based on a literature review very few articles have been published on Aspergillusol A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106303D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242106303D          

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    1.2674   -2.3599    2.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5449   -0.6828    3.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5048   -1.6545    0.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0467    0.2956   -0.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3241    0.2671    1.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8736   -2.0061    2.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0680    0.7549   -0.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3889   -0.8891   -1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4840   -1.5151   -1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5487   -1.1095    0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0751    0.6157    1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2188    1.8234    0.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3135    3.0693   -1.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9681    0.8495   -3.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8475   -0.3571   -2.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8321    2.9618   -0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7093   -1.0703    1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7427    0.2294    2.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0128    2.0466    1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9010    3.1598   -0.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7153    1.6762   -4.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2109   -0.3990   -2.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3178   -1.5474   -0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3823   -4.1364    1.9414 H   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 13 22  2  0  0  0  0
 22 23  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  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
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 24 33  2  0  0  0  0
 33 34  1  0  0  0  0
 21 15  1  0  0  0  0
 32 26  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5 37  1  6  0  0  0
  6 38  1  0  0  0  0
  7 39  1  1  0  0  0
  8 40  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 23 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
 30 55  1  0  0  0  0
 31 56  1  0  0  0  0
 32 57  1  0  0  0  0
 34 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008808

> <DATABASE_NAME>
NP-MRD

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

> <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/b23-17+,24-18+/t19-,20+

> <INCHI_KEY>
BXRQJOBHKCDAJW-VYKMKSEPSA-N

> <FORMULA>
C22H24N2O10

> <MOLECULAR_WEIGHT>
476.438

> <EXACT_MASS>
476.143094981

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
46.71608834658338

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S)-2,3-dihydroxy-4-{[(2E)-2-(N-hydroxyimino)-3-(4-hydroxyphenyl)propanoyl]oxy}butyl (2E)-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>
198.69999999999996

> <JCHEM_REFRACTIVITY>
116.52260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.72e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 58 59  0  0  0  0  0  0  0  0999 V2000
    4.0381    0.3019    1.8525 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2678   -0.9077    0.9611 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8952    0.2597    0.5913 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9782   -1.6765    1.3571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5990   -0.1149   -0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0350   -0.4132   -0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9958   -1.6239   -0.1555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3777    0.1792   -0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5725   -0.6733   -0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8292    0.0557   -0.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4926    0.6691    0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6664    1.3270    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2095    1.4021   -1.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4066    2.0796   -1.4794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5391    0.7897   -2.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3612    0.1229   -2.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4999    1.4222   -0.9424 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6747    2.0770   -1.1579 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5946   -1.4645    1.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7330   -0.5572    1.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6670    0.1787    0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2733    1.4910    0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2167    2.1234   -0.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5505    1.4504   -1.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4868    2.1063   -3.2165 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9430    0.1409   -1.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0042   -0.5023   -0.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8334   -2.7233    2.1044 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1378   -3.1698    2.0590 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2674   -2.3599    2.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5449   -0.6828    3.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5048   -1.6545    0.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0467    0.2956   -0.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3241    0.2671    1.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8736   -2.0061    2.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0680    0.7549   -0.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3889   -0.8891   -1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4840   -1.5151   -1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5487   -1.1095    0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0751    0.6157    1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2188    1.8234    0.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3135    3.0693   -1.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9681    0.8495   -3.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8475   -0.3571   -2.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8321    2.9618   -0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7093   -1.0703    1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7427    0.2294    2.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0128    2.0466    1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9010    3.1598   -0.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7153    1.6762   -4.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2109   -0.3990   -2.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3178   -1.5474   -0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3823   -4.1364    1.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  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 22  2  0
 22 23  1  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
  4 35  1  0
  4 36  1  0
  5 37  1  6
  6 38  1  0
  7 39  1  1
  8 40  1  0
  9 41  1  0
  9 42  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
 23 50  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

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  O   UNK     0       4.038   0.302   1.853  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.231  -0.928   1.997  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.139  -1.731   2.189  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.789  -1.427   2.246  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.268  -0.908   0.961  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.895   0.260   0.591  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.221  -0.607   1.003  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.978  -1.677   1.357  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.599  -0.115  -0.367  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.892   0.321  -0.545  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.035  -0.413  -0.438  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.996  -1.624  -0.156  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.378   0.179  -0.648  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.572  -0.673  -0.516  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.829   0.056  -0.752  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.493   0.669   0.298  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.666   1.327   0.028  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.210   1.402  -1.237  0.00  0.00           C+0
HETATM   19  O   UNK     0     -10.407   2.080  -1.479  0.00  0.00           O+0
HETATM   20  C   UNK     0      -8.539   0.790  -2.260  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.361   0.123  -2.023  0.00  0.00           C+0
HETATM   22  N   UNK     0      -4.500   1.422  -0.942  0.00  0.00           N+0
HETATM   23  O   UNK     0      -5.675   2.077  -1.158  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.595  -1.464   1.959  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.733  -0.557   1.749  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.667   0.179   0.450  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.273   1.491   0.385  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.217   2.123  -0.842  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.551   1.450  -1.989  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.487   2.106  -3.216  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.943   0.141  -1.916  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.004  -0.502  -0.703  0.00  0.00           C+0
HETATM   33  N   UNK     0       5.833  -2.723   2.104  0.00  0.00           N+0
HETATM   34  O   UNK     0       7.138  -3.170   2.059  0.00  0.00           O+0
HETATM   35  H   UNK     0       1.267  -2.360   2.583  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.545  -0.683   3.052  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.505  -1.655   0.170  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.047   0.296  -0.388  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.324   0.267   1.701  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.874  -2.006   2.262  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.068   0.755  -0.673  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.389  -0.889  -1.151  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.484  -1.515  -1.254  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.549  -1.109   0.519  0.00  0.00           H+0
HETATM   45  H   UNK     0      -7.075   0.616   1.291  0.00  0.00           H+0
HETATM   46  H   UNK     0      -9.219   1.823   0.830  0.00  0.00           H+0
HETATM   47  H   UNK     0     -10.313   3.069  -1.712  0.00  0.00           H+0
HETATM   48  H   UNK     0      -8.968   0.850  -3.257  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.848  -0.357  -2.861  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.832   2.962  -0.665  0.00  0.00           H+0
HETATM   51  H   UNK     0       7.709  -1.070   1.849  0.00  0.00           H+0
HETATM   52  H   UNK     0       6.743   0.229   2.559  0.00  0.00           H+0
HETATM   53  H   UNK     0       6.013   2.047   1.287  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.901   3.160  -0.854  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.715   1.676  -4.085  0.00  0.00           H+0
HETATM   56  H   UNK     0       7.211  -0.399  -2.835  0.00  0.00           H+0
HETATM   57  H   UNK     0       7.318  -1.547  -0.648  0.00  0.00           H+0
HETATM   58  H   UNK     0       7.382  -4.136   1.941  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   24                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   35   36                                             
CONECT    5    4    6    7   37                                             
CONECT    6    5   38                                                       
CONECT    7    5    8    9   39                                             
CONECT    8    7   40                                                       
CONECT    9    7   10   41   42                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   22                                                  
CONECT   14   13   15   43   44                                             
CONECT   15   14   16   21                                                  
CONECT   16   15   17   45                                                  
CONECT   17   16   18   46                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   47                                                       
CONECT   20   18   21   48                                                  
CONECT   21   20   15   49                                                  
CONECT   22   13   23                                                       
CONECT   23   22   50                                                       
CONECT   24    2   25   33                                                  
CONECT   25   24   26   51   52                                             
CONECT   26   25   27   32                                                  
CONECT   27   26   28   53                                                  
CONECT   28   27   29   54                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29   55                                                       
CONECT   31   29   32   56                                                  
CONECT   32   31   26   57                                                  
CONECT   33   24   34                                                       
CONECT   34   33   58                                                       
CONECT   35    4                                                            
CONECT   36    4                                                            
CONECT   37    5                                                            
CONECT   38    6                                                            
CONECT   39    7                                                            
CONECT   40    8                                                            
CONECT   41    9                                                            
CONECT   42    9                                                            
CONECT   43   14                                                            
CONECT   44   14                                                            
CONECT   45   16                                                            
CONECT   46   17                                                            
CONECT   47   19                                                            
CONECT   48   20                                                            
CONECT   49   21                                                            
CONECT   50   23                                                            
CONECT   51   25                                                            
CONECT   52   25                                                            
CONECT   53   27                                                            
CONECT   54   28                                                            
CONECT   55   30                                                            
CONECT   56   31                                                            
CONECT   57   32                                                            
CONECT   58   34                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  118    0
END

RDKit          3D

58 59  0  0  0  0  0  0  0  0999 V2000
    4.0381    0.3019    1.8525 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2311   -0.9280    1.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1386   -1.7314    2.1886 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7894   -1.4267    2.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2678   -0.9077    0.9611 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8952    0.2597    0.5913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2207   -0.6071    1.0030 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.0350   -0.4132   -0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9958   -1.6239   -0.1555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3777    0.1792   -0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5725   -0.6733   -0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8292    0.0557   -0.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6664    1.3270    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2095    1.4021   -1.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4066    2.0796   -1.4794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5391    0.7897   -2.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3612    0.1229   -2.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4999    1.4222   -0.9424 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6747    2.0770   -1.1579 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5946   -1.4645    1.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7330   -0.5572    1.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6670    0.1787    0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2733    1.4910    0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2167    2.1234   -0.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5505    1.4504   -1.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4868    2.1063   -3.2165 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9430    0.1409   -1.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0042   -0.5023   -0.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8334   -2.7233    2.1044 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1378   -3.1698    2.0590 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2674   -2.3599    2.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5449   -0.6828    3.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5048   -1.6545    0.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0467    0.2956   -0.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3241    0.2671    1.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8736   -2.0061    2.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0680    0.7549   -0.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3889   -0.8891   -1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4840   -1.5151   -1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5487   -1.1095    0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0751    0.6157    1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2188    1.8234    0.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3135    3.0693   -1.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9681    0.8495   -3.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8475   -0.3571   -2.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8321    2.9618   -0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7093   -1.0703    1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7427    0.2294    2.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0128    2.0466    1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9010    3.1598   -0.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7153    1.6762   -4.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2109   -0.3990   -2.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3178   -1.5474   -0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3823   -4.1364    1.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  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 22  2  0
 22 23  1  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
  4 35  1  0
  4 36  1  0
  5 37  1  6
  6 38  1  0
  7 39  1  1
  8 40  1  0
  9 41  1  0
  9 42  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
 23 50  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

View in JSmol View NMR Assignments

Synonyms

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

Chemical Formula

C₂₂H₂₄N₂O₁₀

Average Mass

476.4380 Da

Monoisotopic Mass

476.14309 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

O\N=C(/CC1=CC=C(O)C=C1)C(=O)OC[C@H](O)[C@H](O)COC(=O)C(\CC1=CC=C(O)C=C1)=N\O

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/b23-17+,24-18+/t19-,20+

InChI Key

BXRQJOBHKCDAJW-VYKMKSEPSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aspergillus	NPAtlas	19824618
Aspergillus aculeatus	Fungi	KNApSAcK

Chemical Taxonomy

Classification

Not classified

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	46.72 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

NPAtlas ID

NPA018352

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00047738

Chemspider ID

28287070

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Aspergillusol A

METLIN ID

Not Available

PubChem Compound

45101963

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ingavat N, Dobereiner J, Wiyakrutta S, Mahidol C, Ruchirawat S, Kittakoop P: Aspergillusol A, an alpha-glucosidase inhibitor from the marine-derived fungus Aspergillus aculeatus. J Nat Prod. 2009 Nov;72(11):2049-52. doi: 10.1021/np9003883. [PubMed:19824618 ]

Showing NP-Card for Aspergillusol A (NP0008808)

MOL for NP0008808 (Aspergillusol A)

3D MOL for NP0008808 (Aspergillusol A)

3D SDF for NP0008808 (Aspergillusol A)

3D-SDF for NP0008808 (Aspergillusol A)

PDB for NP0008808 (Aspergillusol A)

3D PDB for NP0008808 (Aspergillusol A)

SMILES for NP0008808 (Aspergillusol A)

INCHI for NP0008808 (Aspergillusol A)

Structure for NP0008808 (Aspergillusol A)

3D Structure for NP0008808 (Aspergillusol A)