NP-MRD: Showing NP-Card for Coronafacic acid (NP0013508)

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Record Information

Version

2.0

Created at

2021-01-05 22:50:57 UTC

Updated at

2021-08-19 23:59:51 UTC

NP-MRD ID

NP0013508

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Coronafacic acid

Provided By

NPAtlas

Description

Coronafacic acid is also known as coronafacate. Coronafacic acid is found in Pseudomonas syringae and Streptomyces. Coronafacic acid was first documented in 2015 (PMID: 25423263). Based on a literature review very few articles have been published on Coronafacic acid (PMID: 34012085) (PMID: 33072470) (PMID: 31999008) (PMID: 29934297).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242119363D          

 31 32  0  0  0  0            999 V2000
    3.7628   -0.6624   -0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7931    0.4855   -0.0050 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5043    0.0939    0.6869 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6180    1.2810    0.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6873    1.1940    0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4220    2.4759    0.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8261    3.5674    0.7973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8048    2.4266    0.6835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3823   -0.0845    0.5972 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5866   -0.0352   -0.3265 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5760   -1.3196   -1.1287 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1972   -1.8488   -1.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7047   -2.6310   -1.8127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5603   -1.2426    0.2031 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8659   -0.9888   -0.1392 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3238   -1.5266   -0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6005   -0.3091   -0.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2362   -0.9080    0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5953    0.8033   -1.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2809    1.3566    0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7632   -0.2335    1.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1201    2.2688    0.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3840    3.1662    0.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8264   -0.2680    1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5528    0.0072    0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5437    0.8488   -1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2588   -2.0866   -0.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8715   -1.1210   -2.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6507   -2.0559    0.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9434   -0.7136   -1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4275   -1.9401    0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
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 14 29  1  1  0  0  0
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 15 31  1  0  0  0  0
M  END

     RDKit          3D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.7628   -0.6624   -0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7931    0.4855   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5043    0.0939    0.6869 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6180    1.2810    0.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6873    1.1940    0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4220    2.4759    0.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8261    3.5674    0.7973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8048    2.4266    0.6835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3823   -0.0845    0.5972 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.5953    0.8033   -1.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1201    2.2688    0.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3840    3.1662    0.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5437    0.8488   -1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2588   -2.0866   -0.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8715   -1.1210   -2.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4275   -1.9401    0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
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  6  7  2  0
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M  END


  Mrv1652306242119363D          

 31 32  0  0  0  0            999 V2000
    3.7628   -0.6624   -0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7931    0.4855   -0.0050 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5043    0.0939    0.6869 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6180    1.2810    0.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6873    1.1940    0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4220    2.4759    0.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8261    3.5674    0.7973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8048    2.4266    0.6835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3823   -0.0845    0.5972 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.1972   -1.8488   -1.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7047   -2.6310   -1.8127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5603   -1.2426    0.2031 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8659   -0.9888   -0.1392 C   0  0  1  0  0  0  0  0  0  0  0  0
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  5  6  1  0  0  0  0
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 15  3  1  0  0  0  0
 14  9  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
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 14 29  1  1  0  0  0
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 15 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0013508

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C([H])[C@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])[C@]2([H])C(=O)C([H])([H])C([H])([H])[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C12H16O3/c1-2-7-5-9-8(3-4-11(9)13)10(6-7)12(14)15/h6-9H,2-5H2,1H3,(H,14,15)/t7-,8+,9+/m1/s1

> <INCHI_KEY>
ONMAUQRMJXNSCG-VGMNWLOBSA-N

> <FORMULA>
C12H16O3

> <MOLECULAR_WEIGHT>
208.257

> <EXACT_MASS>
208.109944375

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
22.464815205991613

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydro-1H-indene-4-carboxylic acid

> <ALOGPS_LOGP>
2.11

> <JCHEM_LOGP>
2.1037623770000002

> <ALOGPS_LOGS>
-2.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.811747828000517

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.615859380651863

> <JCHEM_PKA_STRONGEST_BASIC>
-7.423187386661452

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
56.434700000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
coronafacic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.7628   -0.6624   -0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7931    0.4855   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5043    0.0939    0.6869 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.5437    0.8488   -1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9434   -0.7136   -1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4275   -1.9401    0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  3  4  1  0
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 14 29  1  1
 15 30  1  0
 15 31  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       3.763  -0.662  -0.089  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.793   0.486  -0.005  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.504   0.094   0.687  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.618   1.281   0.722  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.687   1.194   0.680  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.422   2.476   0.725  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.826   3.567   0.797  0.00  0.00           O+0
HETATM    8  O   UNK     0      -2.805   2.427   0.684  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.382  -0.085   0.597  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.587  -0.035  -0.327  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.576  -1.320  -1.129  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.197  -1.849  -1.026  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.705  -2.631  -1.813  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.560  -1.243   0.203  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.866  -0.989  -0.139  0.00  0.00           C+0
HETATM   16  H   UNK     0       3.324  -1.527  -0.603  0.00  0.00           H+0
HETATM   17  H   UNK     0       4.601  -0.309  -0.759  0.00  0.00           H+0
HETATM   18  H   UNK     0       4.236  -0.908   0.885  0.00  0.00           H+0
HETATM   19  H   UNK     0       2.595   0.803  -1.070  0.00  0.00           H+0
HETATM   20  H   UNK     0       3.281   1.357   0.467  0.00  0.00           H+0
HETATM   21  H   UNK     0       1.763  -0.234   1.704  0.00  0.00           H+0
HETATM   22  H   UNK     0       1.120   2.269   0.788  0.00  0.00           H+0
HETATM   23  H   UNK     0      -3.384   3.166   0.296  0.00  0.00           H+0
HETATM   24  H   UNK     0      -1.826  -0.268   1.627  0.00  0.00           H+0
HETATM   25  H   UNK     0      -3.553   0.007   0.213  0.00  0.00           H+0
HETATM   26  H   UNK     0      -2.544   0.849  -1.007  0.00  0.00           H+0
HETATM   27  H   UNK     0      -3.259  -2.087  -0.719  0.00  0.00           H+0
HETATM   28  H   UNK     0      -2.872  -1.121  -2.186  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.651  -2.056   0.978  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.943  -0.714  -1.204  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.428  -1.940   0.022  0.00  0.00           H+0
CONECT    1    2   16   17   18                                             
CONECT    2    1    3   19   20                                             
CONECT    3    2    4   15   21                                             
CONECT    4    3    5   22                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6   23                                                       
CONECT    9    5   10   14   24                                             
CONECT   10    9   11   25   26                                             
CONECT   11   10   12   27   28                                             
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15    9   29                                             
CONECT   15   14    3   30   31                                             
CONECT   16    1                                                            
CONECT   17    1                                                            
CONECT   18    1                                                            
CONECT   19    2                                                            
CONECT   20    2                                                            
CONECT   21    3                                                            
CONECT   22    4                                                            
CONECT   23    8                                                            
CONECT   24    9                                                            
CONECT   25   10                                                            
CONECT   26   10                                                            
CONECT   27   11                                                            
CONECT   28   11                                                            
CONECT   29   14                                                            
CONECT   30   15                                                            
CONECT   31   15                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   64    0
END

RDKit          3D

31 32  0  0  0  0  0  0  0  0999 V2000
    3.7628   -0.6624   -0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7931    0.4855   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5043    0.0939    0.6869 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6180    1.2810    0.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6873    1.1940    0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4220    2.4759    0.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8261    3.5674    0.7973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8048    2.4266    0.6835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3823   -0.0845    0.5972 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5866   -0.0352   -0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5760   -1.3196   -1.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1972   -1.8488   -1.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7047   -2.6310   -1.8127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5603   -1.2426    0.2031 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8659   -0.9888   -0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3238   -1.5266   -0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6005   -0.3091   -0.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2362   -0.9080    0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5953    0.8033   -1.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2809    1.3566    0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7632   -0.2335    1.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1201    2.2688    0.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3840    3.1662    0.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8264   -0.2680    1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5528    0.0072    0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5437    0.8488   -1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2588   -2.0866   -0.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8715   -1.1210   -2.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6507   -2.0559    0.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9434   -0.7136   -1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4275   -1.9401    0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15  3  1  0
 14  9  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  1
  4 22  1  0
  8 23  1  0
  9 24  1  1
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 14 29  1  1
 15 30  1  0
 15 31  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Coronafacate	Generator
(3AS,6R,7as)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydro-1H-indene-4-carboxylate	Generator

Chemical Formula

C₁₂H₁₆O₃

Average Mass

208.2570 Da

Monoisotopic Mass

208.10994 Da

IUPAC Name

(3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydro-1H-indene-4-carboxylic acid

Traditional Name

coronafacic acid

CAS Registry Number

Not Available

SMILES

CC[C@@H]1C[C@H]2[C@H](CCC2=O)C(=C1)C(O)=O

InChI Identifier

InChI=1S/C12H16O3/c1-2-7-5-9-8(3-4-11(9)13)10(6-7)12(14)15/h6-9H,2-5H2,1H3,(H,14,15)/t7-,8+,9+/m1/s1

InChI Key

ONMAUQRMJXNSCG-VGMNWLOBSA-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
Pseudomonas syringae	LOTUS Database	35616633
Streptomyces	NPAtlas	25423263

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	375.40 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	1922 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	1.850 (est)	The Good Scents Company Information System

Predicted Properties

Property	Value	Source
logP	2.11	ALOGPS
logP	2.1	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	4.62	ChemAxon
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	56.43 m³·mol⁻¹	ChemAxon
Polarizability	22.46 Å³	ChemAxon
Number of Rings	2	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

NPA013714

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

102905

KEGG Compound ID

C15765

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

114969

PDB ID

Not Available

ChEBI ID

80089

Good Scents ID

rw1441801

References

General References

Fyans JK, Altowairish MS, Li Y, Bignell DR: Characterization of the Coronatine-Like Phytotoxins Produced by the Common Scab Pathogen Streptomyces scabies. Mol Plant Microbe Interact. 2015 Apr;28(4):443-54. doi: 10.1094/MPMI-09-14-0255-R. [PubMed:25423263 ]
Winn M, Rowlinson M, Wang F, Bering L, Francis D, Levy C, Micklefield J: Discovery, characterization and engineering of ligases for amide synthesis. Nature. 2021 May;593(7859):391-398. doi: 10.1038/s41586-021-03447-w. Epub 2021 May 19. [PubMed:34012085 ]
Watanabe R, Kato N, Hayashi K, Tozawa S, Ogura Y, Kuwahara S, Ueda M: Stereoselective Syntheses of all the Possible Stereoisomers of Coronafacic Acid. ChemistryOpen. 2020 Oct 9;9(10):1008-1017. doi: 10.1002/open.202000210. eCollection 2020 Oct. [PubMed:33072470 ]
Kato N, Miyagawa S, Nomoto H, Nakayama M, Iwashita M, Ueda M: A scalable synthesis of (+)-coronafacic acid. Chirality. 2020 Apr;32(4):423-430. doi: 10.1002/chir.23172. Epub 2020 Jan 30. [PubMed:31999008 ]
Ishimaru Y, Hayashi K, Suzuki T, Fukaki H, Prusinska J, Meester C, Quareshy M, Egoshi S, Matsuura H, Takahashi K, Kato N, Kombrink E, Napier RM, Hayashi KI, Ueda M: Jasmonic Acid Inhibits Auxin-Induced Lateral Rooting Independently of the CORONATINE INSENSITIVE1 Receptor. Plant Physiol. 2018 Aug;177(4):1704-1716. doi: 10.1104/pp.18.00357. Epub 2018 Jun 22. [PubMed:29934297 ]

Showing NP-Card for Coronafacic acid (NP0013508)

MOL for NP0013508 (Coronafacic acid)

3D MOL for NP0013508 (Coronafacic acid)

3D SDF for NP0013508 (Coronafacic acid)

3D-SDF for NP0013508 (Coronafacic acid)

PDB for NP0013508 (Coronafacic acid)

3D PDB for NP0013508 (Coronafacic acid)

SMILES for NP0013508 (Coronafacic acid)

INCHI for NP0013508 (Coronafacic acid)

Structure for NP0013508 (Coronafacic acid)

3D Structure for NP0013508 (Coronafacic acid)