NP-MRD: Showing NP-Card for Pestalic acid B (NP0016527)

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Record Information

Version

2.0

Created at

2021-01-06 01:29:04 UTC

Updated at

2021-07-15 17:22:57 UTC

NP-MRD ID

NP0016527

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pestalic acid B

Provided By

NPAtlas

Description

Pestalic acid B is also known as pestalate b. Pestalic acid B is found in Pestalotiopsis. Based on a literature review very few articles have been published on Pestalic acid B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242104153D          

 49 50  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242104153D          

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 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22  8  1  0  0  0  0
 14 12  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  1  0  0  0
 11 39  1  0  0  0  0
 12 40  1  1  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  6  0  0  0
 23 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0016527

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C(=C(/[H])C([H])([H])[C@]12O[C@@]1([H])[C@@]([H])(O[H])C([H])=C(\C([H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]2([H])O[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H26O5/c1-3-4-5-6-7-8-13-11-14(19)16-18(23-16,15(13)20)10-9-12(2)17(21)22/h7-9,11,14-16,19-20H,3-6,10H2,1-2H3,(H,21,22)/b8-7+,12-9+/t14-,15+,16-,18+/m0/s1

> <INCHI_KEY>
DZTHODQMFYKLTC-CJONYWBXSA-N

> <FORMULA>
C18H26O5

> <MOLECULAR_WEIGHT>
322.401

> <EXACT_MASS>
322.178023937

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
35.500444091598396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-4-[(1R,2R,5S,6S)-3-[(1E)-hept-1-en-1-yl]-2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid

> <ALOGPS_LOGP>
2.66

> <JCHEM_LOGP>
2.48179969

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.143824146602846

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3069245293390495

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3713229632423563

> <JCHEM_POLAR_SURFACE_AREA>
90.29

> <JCHEM_REFRACTIVITY>
89.14309999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-4-[(1R,2R,5S,6S)-3-[(1E)-hept-1-en-1-yl]-2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 49 50  0  0  0  0  0  0  0  0999 V2000
    7.5182    1.5567    0.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2005    0.9601    0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2314    0.9630    1.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8997    0.3875    1.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2165    1.1300   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8922    0.5345   -0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4027   -0.5180    0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1135   -1.1133   -0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2950   -2.1771    0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6108   -2.7610    0.3018 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3944   -3.6050   -0.8118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6763   -1.7532    0.0254 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0414   -1.6720   -1.3185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2499   -0.6039   -0.6670 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0264    0.7011   -0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3767    0.5732   -1.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4122    0.8832   -0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2177    1.3436    0.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7389    0.7467   -1.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9419    0.3591   -2.2505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8449    1.0690   -0.3027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7889   -0.5902   -1.0814 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6166   -1.2495   -2.3055 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6590    1.3377    1.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5464    2.6559    0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3787    1.1260    0.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8258    1.5593   -0.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3963   -0.0836   -0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1551    1.9852    1.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6818    0.3367    2.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2310    0.4111    1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0243   -0.6979    0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0516    2.1754    0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8876    1.0904   -0.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3459    1.0161   -1.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0188   -0.9518    1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3459   -2.5829    1.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9054   -3.4754    1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2611   -3.6489   -1.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4634   -1.6962    0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4507    1.3756   -1.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0033    1.2123    0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4596    0.2276   -2.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6192    2.2704    0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2109    1.5759    1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7943    0.5363    1.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0800    0.4413    0.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5468    0.4754   -1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035   -0.7365   -2.8832 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  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 14 22  1  0
 22 23  1  0
 22  8  1  0
 14 12  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  9 37  1  0
 10 38  1  1
 11 39  1  0
 12 40  1  1
 15 41  1  0
 15 42  1  0
 16 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 21 47  1  0
 22 48  1  6
 23 49  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       7.518   1.557   0.753  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.200   0.960   0.293  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.231   0.963   1.438  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.900   0.388   1.079  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.216   1.130  -0.027  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.892   0.535  -0.357  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.403  -0.518   0.265  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.114  -1.113  -0.042  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.295  -2.177   0.637  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.611  -2.761   0.302  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.394  -3.605  -0.812  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.676  -1.753   0.025  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.041  -1.672  -1.319  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.250  -0.604  -0.667  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.026   0.701  -0.690  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.377   0.573  -1.257  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.412   0.883  -0.498  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.218   1.344   0.876  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.739   0.747  -1.087  0.00  0.00           C+0
HETATM   20  O   UNK     0      -6.942   0.359  -2.251  0.00  0.00           O+0
HETATM   21  O   UNK     0      -7.845   1.069  -0.303  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.789  -0.590  -1.081  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.617  -1.250  -2.305  0.00  0.00           O+0
HETATM   24  H   UNK     0       7.659   1.338   1.848  0.00  0.00           H+0
HETATM   25  H   UNK     0       7.546   2.656   0.634  0.00  0.00           H+0
HETATM   26  H   UNK     0       8.379   1.126   0.230  0.00  0.00           H+0
HETATM   27  H   UNK     0       5.826   1.559  -0.569  0.00  0.00           H+0
HETATM   28  H   UNK     0       6.396  -0.084  -0.031  0.00  0.00           H+0
HETATM   29  H   UNK     0       5.155   1.985   1.847  0.00  0.00           H+0
HETATM   30  H   UNK     0       5.682   0.337   2.247  0.00  0.00           H+0
HETATM   31  H   UNK     0       3.231   0.411   1.961  0.00  0.00           H+0
HETATM   32  H   UNK     0       4.024  -0.698   0.821  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.052   2.175   0.254  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.888   1.090  -0.930  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.346   1.016  -1.147  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.019  -0.952   1.052  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.346  -2.583   1.412  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.905  -3.475   1.126  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.261  -3.649  -1.293  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.463  -1.696   0.806  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.451   1.376  -1.390  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.003   1.212   0.286  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.460   0.228  -2.280  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.619   2.270   0.961  0.00  0.00           H+0
HETATM   45  H   UNK     0      -6.211   1.576   1.313  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.794   0.536   1.543  0.00  0.00           H+0
HETATM   47  H   UNK     0      -8.080   0.441   0.466  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.547   0.475  -1.256  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.004  -0.737  -2.883  0.00  0.00           H+0
CONECT    1    2   24   25   26                                             
CONECT    2    1    3   27   28                                             
CONECT    3    2    4   29   30                                             
CONECT    4    3    5   31   32                                             
CONECT    5    4    6   33   34                                             
CONECT    6    5    7   35                                                  
CONECT    7    6    8   36                                                  
CONECT    8    7    9   22                                                  
CONECT    9    8   10   37                                                  
CONECT   10    9   11   12   38                                             
CONECT   11   10   39                                                       
CONECT   12   10   13   14   40                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   22   12                                             
CONECT   15   14   16   41   42                                             
CONECT   16   15   17   43                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   44   45   46                                             
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   47                                                       
CONECT   22   14   23    8   48                                             
CONECT   23   22   49                                                       
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    2                                                            
CONECT   28    2                                                            
CONECT   29    3                                                            
CONECT   30    3                                                            
CONECT   31    4                                                            
CONECT   32    4                                                            
CONECT   33    5                                                            
CONECT   34    5                                                            
CONECT   35    6                                                            
CONECT   36    7                                                            
CONECT   37    9                                                            
CONECT   38   10                                                            
CONECT   39   11                                                            
CONECT   40   12                                                            
CONECT   41   15                                                            
CONECT   42   15                                                            
CONECT   43   16                                                            
CONECT   44   18                                                            
CONECT   45   18                                                            
CONECT   46   18                                                            
CONECT   47   21                                                            
CONECT   48   22                                                            
CONECT   49   23                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  100    0
END

RDKit          3D

49 50  0  0  0  0  0  0  0  0999 V2000
    7.5182    1.5567    0.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2005    0.9601    0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2314    0.9630    1.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8997    0.3875    1.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2165    1.1300   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8922    0.5345   -0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4027   -0.5180    0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1135   -1.1133   -0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2950   -2.1771    0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6108   -2.7610    0.3018 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3944   -3.6050   -0.8118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6763   -1.7532    0.0254 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0414   -1.6720   -1.3185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2499   -0.6039   -0.6670 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0264    0.7011   -0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3767    0.5732   -1.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4122    0.8832   -0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2177    1.3436    0.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7389    0.7467   -1.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9419    0.3591   -2.2505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8449    1.0690   -0.3027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7889   -0.5902   -1.0814 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6166   -1.2495   -2.3055 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6590    1.3377    1.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5464    2.6559    0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3787    1.1260    0.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8258    1.5593   -0.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3963   -0.0836   -0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1551    1.9852    1.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6818    0.3367    2.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2310    0.4111    1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0243   -0.6979    0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0516    2.1754    0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8876    1.0904   -0.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3459    1.0161   -1.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0188   -0.9518    1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3459   -2.5829    1.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9054   -3.4754    1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2611   -3.6489   -1.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4634   -1.6962    0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4507    1.3756   -1.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0033    1.2123    0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4596    0.2276   -2.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6192    2.2704    0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2109    1.5759    1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7943    0.5363    1.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0800    0.4413    0.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5468    0.4754   -1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035   -0.7365   -2.8832 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  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 14 22  1  0
 22 23  1  0
 22  8  1  0
 14 12  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  9 37  1  0
 10 38  1  1
 11 39  1  0
 12 40  1  1
 15 41  1  0
 15 42  1  0
 16 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 21 47  1  0
 22 48  1  6
 23 49  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Pestalate b	Generator
(2E)-4-[(1R,2R,5S,6S)-3-[(1E)-Hept-1-en-1-yl]-2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoate	Generator

Chemical Formula

C₁₈H₂₆O₅

Average Mass

322.4010 Da

Monoisotopic Mass

322.17802 Da

IUPAC Name

(2E)-4-[(1R,2R,5S,6S)-3-[(1E)-hept-1-en-1-yl]-2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid

Traditional Name

(2E)-4-[(1R,2R,5S,6S)-3-[(1E)-hept-1-en-1-yl]-2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid

CAS Registry Number

Not Available

SMILES

CCCCC\C=C\C1=C[C@H](O)[C@@H]2O[C@]2(C\C=C(/C)C(O)=O)[C@@H]1O

InChI Identifier

InChI=1S/C18H26O5/c1-3-4-5-6-7-8-13-11-14(19)16-18(23-16,15(13)20)10-9-12(2)17(21)22/h7-9,11,14-16,19-20H,3-6,10H2,1-2H3,(H,21,22)/b8-7+,12-9+/t14-,15+,16-,18+/m0/s1

InChI Key

DZTHODQMFYKLTC-CJONYWBXSA-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
Pestalotiopsis	NPAtlas	28463686

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	2.66	ALOGPS
logP	2.48	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	4.31	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	90.29 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	89.14 m³·mol⁻¹	ChemAxon
Polarizability	35.5 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

NPA023571

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78442157

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139590830

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Pestalic acid B (NP0016527)

MOL for NP0016527 (Pestalic acid B)

3D MOL for NP0016527 (Pestalic acid B)

3D SDF for NP0016527 (Pestalic acid B)

3D-SDF for NP0016527 (Pestalic acid B)

PDB for NP0016527 (Pestalic acid B)

3D PDB for NP0016527 (Pestalic acid B)

SMILES for NP0016527 (Pestalic acid B)

INCHI for NP0016527 (Pestalic acid B)

Structure for NP0016527 (Pestalic acid B)

3D Structure for NP0016527 (Pestalic acid B)