NP-MRD: Showing NP-Card for Sorbicillamine D (NP0012226)

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Record Information

Version

2.0

Created at

2021-01-05 21:40:23 UTC

Updated at

2021-07-15 17:11:11 UTC

NP-MRD ID

NP0012226

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sorbicillamine D

Provided By

NPAtlas

Description

CHEMBL3093406 belongs to the class of organic compounds known as m-quinonimines. These are quinonimines in which the imine groups are in a meta-relationship. Sorbicillamine D is found in Penicillium sp. F23-2. Based on a literature review very few articles have been published on CHEMBL3093406.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117033D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242117033D          

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    0.7124    0.0066    3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5136   -1.5486    4.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6994   -1.8191    1.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2826   -3.7720   -1.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2751   -0.2177   -4.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6290    1.3557   -4.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4032   -1.7409    3.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9235   -1.2997    2.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8867   -1.6861   -0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9646   -0.3270    2.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 36  8  1  0  0  0  0
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  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  2 41  1  0  0  0  0
  3 42  1  0  0  0  0
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 35 70  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0012226

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O\C(\C(\[H])=C(/[H])C([H])=C([H])C([H])([H])[H])=C1/C(=O)[C@@]2(C([H])([H])[H])[C@@]3([H])\C(=C(\O[H])/C(/[H])=C(\[H])/C(/[H])=C(\[H])C([H])([H])[H])C(O[H])=C(C(=O)[C@]3(O[C@@]2(O[H])[C@@](O[H])(C1=N[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H33NO8/c1-7-9-11-13-16(30)18-20(32)15(3)23(33)26(5)21(18)25(4)24(34)19(17(31)14-12-10-8-2)22(29)27(6,35)28(25,36)37-26/h7-14,21,29-32,35-36H,1-6H3/b9-7+,10-8+,13-11+,14-12+,18-16+,19-17-,29-22-/t21-,25-,26+,27+,28-/m1/s1

> <INCHI_KEY>
KLXXKWOLJFCOEV-PHNJQOCSSA-N

> <FORMULA>
C28H33NO8

> <MOLECULAR_WEIGHT>
511.571

> <EXACT_MASS>
511.220617027

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
54.9549062346987

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4Z,6S,7R,9S,13Z)-6,7,12-trihydroxy-4-[(2E)-1-hydroxyhexa-2,4-dien-1-ylidene]-13-[(2E,4E)-1-hydroxyhexa-2,4-dien-1-ylidene]-5-imino-2,6,9,11-tetramethyl-8-oxatricyclo[7.4.0.0^{2,7}]tridec-11-ene-3,10-dione

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
2.018750553154847

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.008255921089201

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.961585148648115

> <JCHEM_PKA_STRONGEST_BASIC>
6.01024670095407

> <JCHEM_POLAR_SURFACE_AREA>
168.36999999999998

> <JCHEM_REFRACTIVITY>
156.2313

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4Z,6S,7R,9S,13Z)-6,7,12-trihydroxy-4-[(2E)-1-hydroxyhexa-2,4-dien-1-ylidene]-13-[(2E,4E)-1-hydroxyhexa-2,4-dien-1-ylidene]-5-imino-2,6,9,11-tetramethyl-8-oxatricyclo[7.4.0.0^{2,7}]tridec-11-ene-3,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 70 72  0  0  0  0  0  0  0  0999 V2000
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    7.5208    1.8962    0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0093    1.4610    0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7655    0.7639    2.6470 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.9830    2.0560 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7668   -1.0198    3.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2508   -1.3222    1.0105 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.5941   -3.1259   -1.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3800   -1.1640   -2.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3458    0.2822   -4.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1115   -0.0414    3.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4032   -1.7409    3.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9235   -1.2997    2.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8867   -1.6861   -0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0498    1.2131    1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6976    0.9812    2.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9646   -0.3270    2.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  1
 11 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
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 26 28  1  0
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 29 30  1  0
 30 31  2  0
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 25 33  1  0
 33 34  1  0
 34 35  1  1
 34 36  1  0
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 36  8  1  0
 34 14  1  0
 33 17  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  3 42  1  0
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  5 44  1  0
  7 45  1  0
 10 46  1  0
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 32 66  1  0
 33 67  1  1
 35 68  1  0
 35 69  1  0
 35 70  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       8.825   2.296  -0.066  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.521   1.896   0.440  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.337   1.951   0.043  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.035   2.014  -0.399  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.009   1.461   0.344  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.655   1.532  -0.143  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.326   2.185  -1.344  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.665   0.978   0.534  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.946   0.299   1.793  0.00  0.00           C+0
HETATM   10  N   UNK     0       2.765   0.764   2.647  0.00  0.00           N+0
HETATM   11  C   UNK     0       1.238  -0.983   2.056  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.767  -1.020   3.468  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.279  -1.963   1.938  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.251  -1.322   1.010  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.633  -2.342   1.291  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.865  -1.696  -0.209  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.138  -1.724  -1.148  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.594  -3.126  -1.420  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.380  -1.164  -2.413  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.528  -1.606  -2.766  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.283  -0.199  -3.230  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.346   0.282  -4.489  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.446   0.271  -2.847  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.110   1.211  -3.625  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.053  -0.204  -1.573  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.362   0.031  -1.400  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.090   0.678  -2.349  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.043  -0.405  -0.188  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.354  -0.201   0.039  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.970  -0.659   1.281  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.250  -0.477   1.530  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.914  -0.919   2.760  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.301  -0.904  -0.572  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.576  -0.131   0.487  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.420   0.426   1.606  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.297   0.954   0.018  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.122   1.809  -0.786  0.00  0.00           O+0
HETATM   38  H   UNK     0       8.816   3.173  -0.740  0.00  0.00           H+0
HETATM   39  H   UNK     0       9.301   1.435  -0.588  0.00  0.00           H+0
HETATM   40  H   UNK     0       9.474   2.507   0.835  0.00  0.00           H+0
HETATM   41  H   UNK     0       7.491   1.399   1.492  0.00  0.00           H+0
HETATM   42  H   UNK     0       6.807   2.645  -1.110  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.650   2.466  -1.297  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.358   1.004   1.236  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.880   3.105  -1.234  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.059   0.420   3.537  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.712   0.007   3.922  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.514  -1.549   4.095  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.180  -1.578   3.610  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.699  -1.819   1.049  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.294  -2.217   1.969  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.071  -3.594  -0.543  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.319  -3.134  -2.289  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.283  -3.772  -1.746  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.275  -0.218  -4.763  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.629   1.356  -4.282  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.414   0.307  -5.315  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.204   2.190  -3.388  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.073   0.543  -2.536  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.577  -0.957   0.626  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.941   0.292  -0.716  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.399  -1.131   2.053  0.00  0.00           H+0
HETATM   63  H   UNK     0      -7.819   0.027   0.761  0.00  0.00           H+0
HETATM   64  H   UNK     0      -8.111  -0.041   3.442  0.00  0.00           H+0
HETATM   65  H   UNK     0      -7.403  -1.741   3.280  0.00  0.00           H+0
HETATM   66  H   UNK     0      -8.924  -1.300   2.481  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.887  -1.686  -0.012  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.050   1.213   1.134  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.698   0.981   2.265  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.965  -0.327   2.173  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    1    3   41                                                  
CONECT    3    2    4   42                                                  
CONECT    4    3    5   43                                                  
CONECT    5    4    6   44                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6   45                                                       
CONECT    8    6    9   36                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   46                                                       
CONECT   11    9   12   13   14                                             
CONECT   12   11   47   48   49                                             
CONECT   13   11   50                                                       
CONECT   14   11   15   16   34                                             
CONECT   15   14   51                                                       
CONECT   16   14   17                                                       
CONECT   17   16   18   19   33                                             
CONECT   18   17   52   53   54                                             
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21   55   56   57                                             
CONECT   23   21   24   25                                                  
CONECT   24   23   58                                                       
CONECT   25   23   26   33                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   59                                                       
CONECT   28   26   29   60                                                  
CONECT   29   28   30   61                                                  
CONECT   30   29   31   62                                                  
CONECT   31   30   32   63                                                  
CONECT   32   31   64   65   66                                             
CONECT   33   25   34   17   67                                             
CONECT   34   33   35   36   14                                             
CONECT   35   34   68   69   70                                             
CONECT   36   34   37    8                                                  
CONECT   37   36                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    2                                                            
CONECT   42    3                                                            
CONECT   43    4                                                            
CONECT   44    5                                                            
CONECT   45    7                                                            
CONECT   46   10                                                            
CONECT   47   12                                                            
CONECT   48   12                                                            
CONECT   49   12                                                            
CONECT   50   13                                                            
CONECT   51   15                                                            
CONECT   52   18                                                            
CONECT   53   18                                                            
CONECT   54   18                                                            
CONECT   55   22                                                            
CONECT   56   22                                                            
CONECT   57   22                                                            
CONECT   58   24                                                            
CONECT   59   27                                                            
CONECT   60   28                                                            
CONECT   61   29                                                            
CONECT   62   30                                                            
CONECT   63   31                                                            
CONECT   64   32                                                            
CONECT   65   32                                                            
CONECT   66   32                                                            
CONECT   67   33                                                            
CONECT   68   35                                                            
CONECT   69   35                                                            
CONECT   70   35                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  144    0
END

RDKit          3D

70 72  0  0  0  0  0  0  0  0999 V2000
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    7.5208    1.8962    0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0349    2.0140   -0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0093    1.4610    0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9463    0.2986    1.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7655    0.7639    2.6470 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.9830    2.0560 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7668   -1.0198    3.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2790   -1.9626    1.9381 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2508   -1.3222    1.0105 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6329   -2.3416    1.2910 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8650   -1.6958   -0.2092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1379   -1.7243   -1.1478 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.8073    2.6453   -1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5136   -1.5486    4.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4032   -1.7409    3.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9646   -0.3270    2.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
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 11 13  1  1
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 14 15  1  1
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 16 17  1  0
 17 18  1  6
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 31 32  1  0
 25 33  1  0
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 34 35  1  1
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 36 37  2  0
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  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  3 42  1  0
  4 43  1  0
  5 44  1  0
  7 45  1  0
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 18 52  1  0
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 35 68  1  0
 35 69  1  0
 35 70  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₈H₃₃NO₈

Average Mass

511.5710 Da

Monoisotopic Mass

511.22062 Da

IUPAC Name

(1R,2R,4Z,6S,7R,9S,13Z)-6,7,12-trihydroxy-4-[(2E)-1-hydroxyhexa-2,4-dien-1-ylidene]-13-[(2E,4E)-1-hydroxyhexa-2,4-dien-1-ylidene]-5-imino-2,6,9,11-tetramethyl-8-oxatricyclo[7.4.0.0^{2,7}]tridec-11-ene-3,10-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

C\C=C\C=C\C(\O)=C1/[C@H]2[C@](C)(O[C@]3(O)[C@@]2(C)C(=O)\C(=C(/O)\C=C\C=C\C)C(=N)[C@]3(C)O)C(=O)C(C)=C1O

InChI Identifier

InChI=1S/C28H33NO8/c1-7-9-11-13-16(30)18-20(32)15(3)23(33)26(5)21(18)25(4)24(34)19(17(31)14-12-10-8-2)22(29)27(6,35)28(25,36)37-26/h7-14,21,29-32,35-36H,1-6H3/b9-7+,10-8+,13-11+,14-12+,18-16+,19-17-,29-22?/t21-,25-,26+,27+,28-/m1/s1

InChI Key

KLXXKWOLJFCOEV-PHNJQOCSSA-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
Penicillium sp. F23-2	NPAtlas	24215398

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as m-quinonimines. These are quinonimines in which the imine groups are in a meta-relationship.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Quinonimines

Direct Parent

M-quinonimines

Alternative Parents

Substituents

M-quinonimine
Cyclohexenone
Vinylogous acid
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Ketone
Ketimine
Hemiacetal
Oxacycle
Organoheterocyclic compound
Polyol
Enol
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Imine
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.95	ALOGPS
logP	2.02	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	4.96	ChemAxon
pKa (Strongest Basic)	6.01	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	168.37 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	156.23 m³·mol⁻¹	ChemAxon
Polarizability	54.95 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA012634

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

136224190

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Sorbicillamine D (NP0012226)

MOL for NP0012226 (Sorbicillamine D)

3D MOL for NP0012226 (Sorbicillamine D)

3D SDF for NP0012226 (Sorbicillamine D)

3D-SDF for NP0012226 (Sorbicillamine D)

PDB for NP0012226 (Sorbicillamine D)

3D PDB for NP0012226 (Sorbicillamine D)

SMILES for NP0012226 (Sorbicillamine D)

INCHI for NP0012226 (Sorbicillamine D)

Structure for NP0012226 (Sorbicillamine D)

3D Structure for NP0012226 (Sorbicillamine D)