NP-MRD: Showing NP-Card for Isoharzianic acid (NP0013045)

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Record Information

Version

2.0

Created at

2021-01-05 22:32:06 UTC

Updated at

2021-07-15 17:13:25 UTC

NP-MRD ID

NP0013045

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Isoharzianic acid

Provided By

NPAtlas

Description

Isoharzianic acid is also known as isoharzianate. Isoharzianic acid is found in Trichoderma sp. Isoharzianic acid was first documented in 2014 (PMID: 25006784). Based on a literature review very few articles have been published on Isoharzianic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242119323D          

 53 53  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242119323D          

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   -5.8742    0.4594    1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1105   -1.4666   -0.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7357    0.1074   -0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4933    0.0736   -1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3732   -1.5601    2.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4586   -2.4744    0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8591   -2.2481    1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7509    3.4536   -0.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8445    2.6803   -1.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1948    2.6972    0.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  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  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 10  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
  2 31  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7 37  1  0  0  0  0
  9 38  1  0  0  0  0
 13 39  1  6  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 16 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  1  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0013045

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H27NO6/c1-5-6-7-8-9-10-14(21)15-16(22)13(20(4)17(15)23)11-19(26,12(2)3)18(24)25/h7-10,12-13,21,26H,5-6,11H2,1-4H3,(H,24,25)/b8-7-,10-9+,15-14+/t13-,19+/m1/s1

> <INCHI_KEY>
FQSWTHMMNDRFAI-BSOCMFCZSA-N

> <FORMULA>
C19H27NO6

> <MOLECULAR_WEIGHT>
365.426

> <EXACT_MASS>
365.183837593

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
39.81900407359558

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-hydroxy-2-{[(2R,4E)-4-[(2E,4Z)-1-hydroxyocta-2,4-dien-1-ylidene]-1-methyl-3,5-dioxopyrrolidin-2-yl]methyl}-3-methylbutanoic acid

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
2.042925934333333

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.563405544518847

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.690688812567939

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0193036659581112

> <JCHEM_POLAR_SURFACE_AREA>
115.13999999999999

> <JCHEM_REFRACTIVITY>
99.8201

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-hydroxy-2-{[(2R,4E)-4-[(2E,4Z)-1-hydroxyocta-2,4-dien-1-ylidene]-1-methyl-3,5-dioxopyrrolidin-2-yl]methyl}-3-methylbutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 53 53  0  0  0  0  0  0  0  0999 V2000
    8.9165    0.4553    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7529   -0.0846    0.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7442   -0.7799    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2736    0.2255   -0.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0162    0.5741   -1.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365    0.0524   -0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6686    0.4669   -0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6045   -0.0790    0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9197   -1.0379    1.3469 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585    0.2996    0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8049   -0.1875    1.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8833   -0.6084    2.1694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9650   -0.0405    0.0421 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2535   -0.2035    0.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4278   -0.2207   -0.1350 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6001    0.9002   -0.8781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3496   -1.3745   -1.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1899   -2.5475   -0.7079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4497   -1.1875   -2.4845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7353   -0.4279    0.6363 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8357   -0.4183   -0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8052   -1.7369    1.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6998    1.3346   -0.3652 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4507    2.5428   -0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2534    1.2887   -0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3388    1.9754   -1.5012 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8458    0.2141    0.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9552    0.0660   -0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8992    1.5818    0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2474    0.7130    1.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0910   -0.8490    1.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9793   -1.2785    0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2671   -1.5716   -0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0461    0.6707   -1.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7618    1.3349   -1.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0947   -0.6937    0.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4943    1.2055   -1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4672   -1.9504    1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643   -0.7780   -0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4152    0.6118    1.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1624   -1.1328    1.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2003    1.5300   -0.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7380   -0.5769   -2.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8742    0.4594    1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1105   -1.4666   -0.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7357    0.1074   -0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4933    0.0736   -1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3732   -1.5601    2.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4586   -2.4744    0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8591   -2.2481    1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7509    3.4536   -0.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8445    2.6803   -1.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1948    2.6972    0.3239 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
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  2  0
 17 19  1  0
 15 20  1  0
 20 21  1  0
 20 22  1  0
 13 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 25 10  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
  9 38  1  0
 13 39  1  6
 14 40  1  0
 14 41  1  0
 16 42  1  0
 19 43  1  0
 20 44  1  1
 21 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 22 50  1  0
 24 51  1  0
 24 52  1  0
 24 53  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       8.916   0.455   0.158  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.753  -0.085   0.925  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.744  -0.780   0.019  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.274   0.226  -0.947  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.016   0.574  -1.043  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.937   0.052  -0.252  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.669   0.467  -0.417  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.605  -0.079   0.396  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.920  -1.038   1.347  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.359   0.300   0.265  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.805  -0.188   1.037  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.883  -0.608   2.169  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.965  -0.041   0.042  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.253  -0.204   0.754  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.428  -0.221  -0.135  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.600   0.900  -0.878  0.00  0.00           O+0
HETATM   17  C   UNK     0      -4.350  -1.375  -1.114  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.190  -2.547  -0.708  0.00  0.00           O+0
HETATM   19  O   UNK     0      -4.450  -1.188  -2.485  0.00  0.00           O+0
HETATM   20  C   UNK     0      -5.735  -0.428   0.636  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.836  -0.418  -0.427  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.805  -1.737   1.342  0.00  0.00           C+0
HETATM   23  N   UNK     0      -1.700   1.335  -0.365  0.00  0.00           N+0
HETATM   24  C   UNK     0      -2.451   2.543  -0.491  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.253   1.289  -0.642  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.339   1.975  -1.501  0.00  0.00           O+0
HETATM   27  H   UNK     0       9.846   0.214   0.715  0.00  0.00           H+0
HETATM   28  H   UNK     0       8.955   0.066  -0.892  0.00  0.00           H+0
HETATM   29  H   UNK     0       8.899   1.582   0.100  0.00  0.00           H+0
HETATM   30  H   UNK     0       7.247   0.713   1.478  0.00  0.00           H+0
HETATM   31  H   UNK     0       8.091  -0.849   1.649  0.00  0.00           H+0
HETATM   32  H   UNK     0       5.979  -1.278   0.597  0.00  0.00           H+0
HETATM   33  H   UNK     0       7.267  -1.572  -0.593  0.00  0.00           H+0
HETATM   34  H   UNK     0       7.046   0.671  -1.588  0.00  0.00           H+0
HETATM   35  H   UNK     0       4.762   1.335  -1.796  0.00  0.00           H+0
HETATM   36  H   UNK     0       4.095  -0.694   0.507  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.494   1.206  -1.165  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.467  -1.950   1.229  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.764  -0.778  -0.745  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.415   0.612   1.516  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.162  -1.133   1.383  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.200   1.530  -0.417  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.738  -0.577  -2.911  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.874   0.459   1.273  0.00  0.00           H+0
HETATM   45  H   UNK     0      -7.111  -1.467  -0.716  0.00  0.00           H+0
HETATM   46  H   UNK     0      -7.736   0.107  -0.036  0.00  0.00           H+0
HETATM   47  H   UNK     0      -6.493   0.074  -1.361  0.00  0.00           H+0
HETATM   48  H   UNK     0      -6.373  -1.560   2.302  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.459  -2.474   0.789  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.859  -2.248   1.510  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.751   3.454  -0.364  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.845   2.680  -1.514  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.195   2.697   0.324  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    1    3   30   31                                             
CONECT    3    2    4   32   33                                             
CONECT    4    3    5   34                                                  
CONECT    5    4    6   35                                                  
CONECT    6    5    7   36                                                  
CONECT    7    6    8   37                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8   38                                                       
CONECT   10    8   11   25                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   23   39                                             
CONECT   14   13   15   40   41                                             
CONECT   15   14   16   17   20                                             
CONECT   16   15   42                                                       
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   43                                                       
CONECT   20   15   21   22   44                                             
CONECT   21   20   45   46   47                                             
CONECT   22   20   48   49   50                                             
CONECT   23   13   24   25                                                  
CONECT   24   23   51   52   53                                             
CONECT   25   23   26   10                                                  
CONECT   26   25                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    2                                                            
CONECT   31    2                                                            
CONECT   32    3                                                            
CONECT   33    3                                                            
CONECT   34    4                                                            
CONECT   35    5                                                            
CONECT   36    6                                                            
CONECT   37    7                                                            
CONECT   38    9                                                            
CONECT   39   13                                                            
CONECT   40   14                                                            
CONECT   41   14                                                            
CONECT   42   16                                                            
CONECT   43   19                                                            
CONECT   44   20                                                            
CONECT   45   21                                                            
CONECT   46   21                                                            
CONECT   47   21                                                            
CONECT   48   22                                                            
CONECT   49   22                                                            
CONECT   50   22                                                            
CONECT   51   24                                                            
CONECT   52   24                                                            
CONECT   53   24                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  106    0
END

RDKit          3D

53 53  0  0  0  0  0  0  0  0999 V2000
    8.9165    0.4553    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7529   -0.0846    0.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7442   -0.7799    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9365    0.0524   -0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6686    0.4669   -0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6045   -0.0790    0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9197   -1.0379    1.3469 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1899   -2.5475   -0.7079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4497   -1.1875   -2.4845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7353   -0.4279    0.6363 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8357   -0.4183   -0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8052   -1.7369    1.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6998    1.3346   -0.3652 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4507    2.5428   -0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2534    1.2887   -0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3388    1.9754   -1.5012 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8458    0.2141    0.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9552    0.0660   -0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8992    1.5818    0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2474    0.7130    1.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0910   -0.8490    1.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9793   -1.2785    0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2671   -1.5716   -0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0461    0.6707   -1.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7618    1.3349   -1.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0947   -0.6937    0.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4943    1.2055   -1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4672   -1.9504    1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643   -0.7780   -0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4152    0.6118    1.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1624   -1.1328    1.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2003    1.5300   -0.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7380   -0.5769   -2.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8742    0.4594    1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1105   -1.4666   -0.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7357    0.1074   -0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4933    0.0736   -1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3732   -1.5601    2.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4586   -2.4744    0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8591   -2.2481    1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7509    3.4536   -0.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8445    2.6803   -1.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1948    2.6972    0.3239 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
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 13 23  1  0
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  1 28  1  0
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  2 31  1  0
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 24 52  1  0
 24 53  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Isoharzianate	Generator
2-Hydroxy-2-{[(2R)-4-(1-hydroxyocta-2,4-dien-1-ylidene)-1-methyl-3,5-dioxopyrrolidin-2-yl]methyl}-3-methylbutanoate	Generator

Chemical Formula

C₁₉H₂₇NO₆

Average Mass

365.4260 Da

Monoisotopic Mass

365.18384 Da

IUPAC Name

(2S)-2-hydroxy-2-{[(2R,4E)-4-[(2E,4Z)-1-hydroxyocta-2,4-dien-1-ylidene]-1-methyl-3,5-dioxopyrrolidin-2-yl]methyl}-3-methylbutanoic acid

Traditional Name

(2S)-2-hydroxy-2-{[(2R,4E)-4-[(2E,4Z)-1-hydroxyocta-2,4-dien-1-ylidene]-1-methyl-3,5-dioxopyrrolidin-2-yl]methyl}-3-methylbutanoic acid

CAS Registry Number

Not Available

SMILES

CCCC=CC=CC(O)=C1C(=O)[C@@H](CC(O)(C(C)C)C(O)=O)N(C)C1=O

InChI Identifier

InChI=1S/C19H27NO6/c1-5-6-7-8-9-10-14(21)15-16(22)13(20(4)17(15)23)11-19(26,12(2)3)18(24)25/h7-10,12-13,21,26H,5-6,11H2,1-4H3,(H,24,25)/t13-,19?/m1/s1

InChI Key

FQSWTHMMNDRFAI-BSOCMFCZSA-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
Trichoderma sp.	NPAtlas	25006784

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	1.88	ALOGPS
logP	2.04	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	3.69	ChemAxon
pKa (Strongest Basic)	-1	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	115.14 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	99.82 m³·mol⁻¹	ChemAxon
Polarizability	39.82 Å³	ChemAxon
Number of Rings	1	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

NPA004394

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

139584312

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Vinale F, Manganiello G, Nigro M, Mazzei P, Piccolo A, Pascale A, Ruocco M, Marra R, Lombardi N, Lanzuise S, Varlese R, Cavallo P, Lorito M, Woo SL: A novel fungal metabolite with beneficial properties for agricultural applications. Molecules. 2014 Jul 8;19(7):9760-72. doi: 10.3390/molecules19079760. [PubMed:25006784 ]

Showing NP-Card for Isoharzianic acid (NP0013045)

MOL for NP0013045 (Isoharzianic acid)

3D MOL for NP0013045 (Isoharzianic acid)

3D SDF for NP0013045 (Isoharzianic acid)

3D-SDF for NP0013045 (Isoharzianic acid)

PDB for NP0013045 (Isoharzianic acid)

3D PDB for NP0013045 (Isoharzianic acid)

SMILES for NP0013045 (Isoharzianic acid)

INCHI for NP0013045 (Isoharzianic acid)

Structure for NP0013045 (Isoharzianic acid)

3D Structure for NP0013045 (Isoharzianic acid)