NP-MRD: Showing NP-Card for Aklanonic acid (NP0021299)

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Record Information

Version

2.0

Created at

2021-01-06 06:33:43 UTC

Updated at

2021-07-15 17:35:59 UTC

NP-MRD ID

NP0021299

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aklanonic acid

Provided By

NPAtlas

Description

91432-47-2 Is also known as aklanonic acid. Aklanonic acid is found in Streptomyces and Streptomyces strain ZIMET 43717. Aklanonic acid was first documented in 1985 (PMID: 3862658). Based on a literature review very few articles have been published on 91432-47-2.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242120423D          

 45 47  0  0  0  0            999 V2000
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    5.3677   -0.6223    0.8063 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.8053    0.9026   -0.8933 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5170    0.5033   -0.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4635   -0.0412   -0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7959   -0.9177    0.9462 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306242120423D          

 45 47  0  0  0  0            999 V2000
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    5.3677   -0.6223    0.8063 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0021299

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])C1=C(\C(O[H])=C(/[H])C(=O)C([H])([H])C([H])([H])[H])C(O[H])=C2C(=O)C3=C(O[H])C([H])=C([H])C([H])=C3C(=O)C2=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H16O8/c1-2-10(22)8-14(24)16-9(7-15(25)26)6-12-18(20(16)28)21(29)17-11(19(12)27)4-3-5-13(17)23/h3-6,8,23-24,28H,2,7H2,1H3,(H,25,26)/b14-8-

> <INCHI_KEY>
WTCFRKORYWVLAQ-ZSOIEALJSA-N

> <FORMULA>
C21H16O8

> <MOLECULAR_WEIGHT>
396.351

> <EXACT_MASS>
396.084517475

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
39.32241019113316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4,5-dihydroxy-3-[(1Z)-1-hydroxy-3-oxopent-1-en-1-yl]-9,10-dioxo-9,10-dihydroanthracen-2-yl}acetic acid

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
3.6887786353333327

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.188322724860051

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1253830903216895

> <JCHEM_PKA_STRONGEST_BASIC>
-5.4338134713075705

> <JCHEM_POLAR_SURFACE_AREA>
149.2

> <JCHEM_REFRACTIVITY>
103.49259999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aklanonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
    5.2838   -0.0677    2.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3677   -0.6223    0.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9026    0.2634   -0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8053    0.9026   -0.8933 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5170    0.5033   -0.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4635   -0.0412   -0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7959   -0.9177    0.9462 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0564    0.0855   -0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5803    0.6175   -1.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4315    1.0452   -2.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5738    1.2789   -3.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1123    2.3054   -3.9960 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5604    0.3578   -4.9902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8141    0.7290   -1.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6709    0.3205   -0.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2036   -0.2139    0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1460   -0.3341    0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7014   -0.8539    1.7338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1482   -0.6336    1.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7120   -1.1199    2.5484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5939   -0.5026    1.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4857   -0.8995    2.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1125   -1.4304    3.4655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8732   -0.7523    2.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3517   -0.2188    0.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4415    0.1669   -0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0669    0.0343    0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1206    0.4466   -0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5267    0.9381   -1.9652 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2823    0.2679    2.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5904    0.7973    2.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9300   -0.8419    2.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9007   -1.6299    0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4746   -0.8733    0.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3818    1.2100   -1.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5507   -1.8990    0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1324    0.2653   -3.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8645    2.0591   -2.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2274   -0.1713   -5.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2151    1.1292   -2.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4166   -1.2142    2.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2742   -1.6365    3.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5718   -1.0618    2.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4223   -0.1192    0.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7649    0.5911   -0.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  9 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 16 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 17  8  1  0
 27 21  1  0
 28 15  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  5 35  1  0
  7 36  1  0
 10 37  1  0
 10 38  1  0
 13 39  1  0
 14 40  1  0
 18 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  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  C   UNK     0       5.284  -0.068   2.187  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.368  -0.622   0.806  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.903   0.263  -0.252  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.805   0.903  -0.893  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.517   0.503  -0.663  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.463  -0.041  -0.123  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.796  -0.918   0.946  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.056   0.086  -0.427  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.580   0.618  -1.592  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.432   1.045  -2.729  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.574   1.279  -3.948  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.112   2.305  -3.996  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.560   0.358  -4.990  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.814   0.729  -1.727  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.671   0.321  -0.727  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.204  -0.214   0.445  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.146  -0.334   0.602  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.701  -0.854   1.734  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.148  -0.634   1.483  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.712  -1.120   2.548  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.594  -0.503   1.313  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.486  -0.900   2.293  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.112  -1.430   3.466  0.00  0.00           O+0
HETATM   24  C   UNK     0      -5.873  -0.752   2.080  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.352  -0.219   0.911  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.441   0.167  -0.044  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.067   0.034   0.136  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.121   0.447  -0.884  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.527   0.938  -1.965  0.00  0.00           O+0
HETATM   30  H   UNK     0       6.282   0.268   2.516  0.00  0.00           H+0
HETATM   31  H   UNK     0       4.590   0.797   2.216  0.00  0.00           H+0
HETATM   32  H   UNK     0       4.930  -0.842   2.903  0.00  0.00           H+0
HETATM   33  H   UNK     0       4.901  -1.630   0.716  0.00  0.00           H+0
HETATM   34  H   UNK     0       6.475  -0.873   0.635  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.382   1.210  -1.438  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.551  -1.899   0.852  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.132   0.265  -3.029  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.865   2.059  -2.527  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.227  -0.171  -5.279  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.215   1.129  -2.631  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.417  -1.214   2.575  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.274  -1.637   3.863  0.00  0.00           H+0
HETATM   43  H   UNK     0      -6.572  -1.062   2.843  0.00  0.00           H+0
HETATM   44  H   UNK     0      -7.422  -0.119   0.776  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.765   0.591  -0.979  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    1    3   33   34                                             
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   35                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6   36                                                       
CONECT    8    6    9   17                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11   37   38                                             
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   39                                                       
CONECT   14    9   15   40                                                  
CONECT   15   14   16   28                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16   18    8                                                  
CONECT   18   17   41                                                       
CONECT   19   16   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   27                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   42                                                       
CONECT   24   22   25   43                                                  
CONECT   25   24   26   44                                                  
CONECT   26   25   27   45                                                  
CONECT   27   26   28   21                                                  
CONECT   28   27   29   15                                                  
CONECT   29   28                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    2                                                            
CONECT   34    2                                                            
CONECT   35    5                                                            
CONECT   36    7                                                            
CONECT   37   10                                                            
CONECT   38   10                                                            
CONECT   39   13                                                            
CONECT   40   14                                                            
CONECT   41   18                                                            
CONECT   42   23                                                            
CONECT   43   24                                                            
CONECT   44   25                                                            
CONECT   45   26                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   94    0
END

RDKit          3D

45 47  0  0  0  0  0  0  0  0999 V2000
    5.2838   -0.0677    2.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3677   -0.6223    0.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9026    0.2634   -0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8053    0.9026   -0.8933 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5170    0.5033   -0.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4635   -0.0412   -0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7959   -0.9177    0.9462 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0564    0.0855   -0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5803    0.6175   -1.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4315    1.0452   -2.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5738    1.2789   -3.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1123    2.3054   -3.9960 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5604    0.3578   -4.9902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8141    0.7290   -1.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6709    0.3205   -0.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2036   -0.2139    0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1460   -0.3341    0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7014   -0.8539    1.7338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1482   -0.6336    1.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7120   -1.1199    2.5484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5939   -0.5026    1.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4857   -0.8995    2.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1125   -1.4304    3.4655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8732   -0.7523    2.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3517   -0.2188    0.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4415    0.1669   -0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0669    0.0343    0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1206    0.4466   -0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5267    0.9381   -1.9652 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2823    0.2679    2.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5904    0.7973    2.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9300   -0.8419    2.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9007   -1.6299    0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4746   -0.8733    0.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3818    1.2100   -1.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5507   -1.8990    0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1324    0.2653   -3.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8645    2.0591   -2.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2274   -0.1713   -5.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2151    1.1292   -2.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4166   -1.2142    2.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2742   -1.6365    3.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5718   -1.0618    2.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4223   -0.1192    0.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7649    0.5911   -0.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  9 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 16 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 17  8  1  0
 27 21  1  0
 28 15  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  5 35  1  0
  7 36  1  0
 10 37  1  0
 10 38  1  0
 13 39  1  0
 14 40  1  0
 18 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Aklanonic acid	MeSH
2-{4,5-dihydroxy-3-[(1Z)-1-hydroxy-3-oxopent-1-en-1-yl]-9,10-dioxo-9,10-dihydroanthracen-2-yl}acetate	Generator

Chemical Formula

C₂₁H₁₆O₈

Average Mass

396.3510 Da

Monoisotopic Mass

396.08452 Da

IUPAC Name

2-{4,5-dihydroxy-3-[(1Z)-1-hydroxy-3-oxopent-1-en-1-yl]-9,10-dioxo-9,10-dihydroanthracen-2-yl}acetic acid

Traditional Name

aklanonic acid

CAS Registry Number

Not Available

SMILES

CCC(=O)\C=C(/O)C1=C(CC(O)=O)C=C2C(=O)C3=C(C(O)=CC=C3)C(=O)C2=C1O

InChI Identifier

InChI=1S/C21H16O8/c1-2-10(22)8-14(24)16-9(7-15(25)26)6-12-18(20(16)28)21(29)17-11(19(12)27)4-3-5-13(17)23/h3-6,8,23-24,28H,2,7H2,1H3,(H,25,26)/b14-8-

InChI Key

WTCFRKORYWVLAQ-ZSOIEALJSA-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
Streptomyces	NPAtlas	3862658
Streptomyces strain ZIMET 43717	Bacteria	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	2.02	ALOGPS
logP	3.69	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	3.13	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	149.2 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	103.49 m³·mol⁻¹	ChemAxon
Polarizability	39.32 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

NPAtlas ID

NPA020876

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00017707

Chemspider ID

4445326

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5282120

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Eckardt K, Tresselt D, Schumann G, Ihn W, Wagner C: Isolation and chemical structure of aklanonic acid, an early intermediate in the biosynthesis of anthracyclines. J Antibiot (Tokyo). 1985 Aug;38(8):1034-9. doi: 10.7164/antibiotics.38.1034. [PubMed:3862658 ]

Showing NP-Card for Aklanonic acid (NP0021299)

MOL for NP0021299 (Aklanonic acid)

3D MOL for NP0021299 (Aklanonic acid)

3D SDF for NP0021299 (Aklanonic acid)

3D-SDF for NP0021299 (Aklanonic acid)

PDB for NP0021299 (Aklanonic acid)

3D PDB for NP0021299 (Aklanonic acid)

SMILES for NP0021299 (Aklanonic acid)

INCHI for NP0021299 (Aklanonic acid)

Structure for NP0021299 (Aklanonic acid)

3D Structure for NP0021299 (Aklanonic acid)