NP-MRD: Showing NP-Card for Penicacid C (NP0010717)

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Record Information

Version

2.0

Created at

2021-01-05 20:08:28 UTC

Updated at

2021-07-15 17:06:53 UTC

NP-MRD ID

NP0010717

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Penicacid C

Provided By

NPAtlas

Description

Penicacid C belongs to the class of organic compounds known as phthalides. Phthalides are compounds containing a 3-hydrocarbylidene-2-benzofuran-1(3H)-one moiety,. Penicacid C is found in Penicillium. Based on a literature review very few articles have been published on Penicacid C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242107403D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242107403D          

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  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  9 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  6  0  0  0
 13 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  6  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 22 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010717

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])[C@]([H])(O[H])[C@](O[H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C1=C(O[H])C2=C(C(=C1OC([H])([H])[H])C([H])([H])[H])C([H])([H])OC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H22O9/c1-7-9-6-26-16(23)13(9)14(22)8(15(7)25-3)4-10(18)17(2,24)11(19)5-12(20)21/h10-11,18-19,22,24H,4-6H2,1-3H3,(H,20,21)/t10-,11+,17+/m1/s1

> <INCHI_KEY>
HACULPQANLUFJL-UHFFFAOYSA-N

> <FORMULA>
C17H22O9

> <MOLECULAR_WEIGHT>
370.354

> <EXACT_MASS>
370.126382288

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
36.05981347458127

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,4S,5R)-3,4,5-trihydroxy-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhexanoic acid

> <ALOGPS_LOGP>
-0.09

> <JCHEM_LOGP>
0.54611622

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.165234080359681

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.436869928970495

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3699684940030936

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
88.71149999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4S,5R)-3,4,5-trihydroxy-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 48 49  0  0  0  0  0  0  0  0999 V2000
   -1.1889    3.0573   -0.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4965    2.1439    0.4059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9781    0.8706    0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3729    0.7336    0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2621    1.9327    0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0025   -0.4954    0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2648   -1.6537    0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9009   -1.5447    0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1013   -2.6810    0.4587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2589   -0.2898    0.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2215   -0.3384    0.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9217   -0.3354   -0.8352 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6536    0.8065   -1.5484 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3896   -0.7047   -0.7776 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8551   -1.0465   -2.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5510   -1.8855   -0.0239 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1792    0.3587   -0.1369 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7121    0.5530    1.1739 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6474   -0.0052    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2952    1.1562    0.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2167    2.2903    0.1752 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9883    0.9930    1.8729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1826   -2.8067    0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8107   -3.9940    0.3692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4521   -2.2745    0.2893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4448   -0.8929    0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3131    2.6996   -1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1127    3.4035   -0.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7452    4.0389   -0.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9212    1.8620    1.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7316    2.8811    0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9114    1.8524   -0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5486   -3.5807    0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5195    0.5385    1.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5411   -1.2196    1.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4212   -1.2178   -1.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070    1.5603   -1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3098   -2.0569   -2.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5433   -0.2901   -2.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9675   -1.0621   -2.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1146   -2.6543   -0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1123    1.2980   -0.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0945   -0.1026    1.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7561   -0.9062    0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1592   -0.1757   -0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3718    0.0684    2.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9113   -0.4206    1.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8367   -0.4631   -0.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  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  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  1
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
  7 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 10  3  1  0
 26  6  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  5 31  1  0
  5 32  1  0
  9 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  6
 13 37  1  0
 15 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  6
 18 43  1  0
 19 44  1  0
 19 45  1  0
 22 46  1  0
 26 47  1  0
 26 48  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      -1.189   3.057  -0.568  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.496   2.144   0.406  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.978   0.871   0.390  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.373   0.734   0.333  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.262   1.933   0.281  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.003  -0.495   0.318  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.265  -1.654   0.361  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.901  -1.545   0.416  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.101  -2.681   0.459  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.259  -0.290   0.431  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.222  -0.338   0.469  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.922  -0.335  -0.835  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.654   0.807  -1.548  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.390  -0.705  -0.778  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.855  -1.046  -2.178  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.551  -1.886  -0.024  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.179   0.359  -0.137  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.712   0.553   1.174  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.647  -0.005   0.052  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.295   1.156   0.694  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.217   2.290   0.175  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.988   0.993   1.873  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.183  -2.807   0.342  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.811  -3.994   0.369  0.00  0.00           O+0
HETATM   25  O   UNK     0      -5.452  -2.275   0.289  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.445  -0.893   0.266  0.00  0.00           C+0
HETATM   27  H   UNK     0      -1.313   2.700  -1.628  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.113   3.404  -0.526  0.00  0.00           H+0
HETATM   29  H   UNK     0      -1.745   4.039  -0.438  0.00  0.00           H+0
HETATM   30  H   UNK     0      -4.921   1.862   1.190  0.00  0.00           H+0
HETATM   31  H   UNK     0      -3.732   2.881   0.284  0.00  0.00           H+0
HETATM   32  H   UNK     0      -4.911   1.852  -0.606  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.549  -3.581   0.447  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.520   0.539   1.125  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.541  -1.220   1.063  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.421  -1.218  -1.437  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.207   1.560  -1.237  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.310  -2.057  -2.256  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.543  -0.290  -2.604  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.968  -1.062  -2.863  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.115  -2.654  -0.476  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.112   1.298  -0.670  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.095  -0.103   1.806  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.756  -0.906   0.664  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.159  -0.176  -0.920  0.00  0.00           H+0
HETATM   46  H   UNK     0       6.372   0.068   2.069  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.911  -0.421   1.166  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.837  -0.463  -0.678  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4   30   31   32                                             
CONECT    6    4    7   26                                                  
CONECT    7    6    8   23                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8   33                                                       
CONECT   10    8   11    3                                                  
CONECT   11   10   12   34   35                                             
CONECT   12   11   13   14   36                                             
CONECT   13   12   37                                                       
CONECT   14   12   15   16   17                                             
CONECT   15   14   38   39   40                                             
CONECT   16   14   41                                                       
CONECT   17   14   18   19   42                                             
CONECT   18   17   43                                                       
CONECT   19   17   20   44   45                                             
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   46                                                       
CONECT   23    7   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25    6   47   48                                             
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    5                                                            
CONECT   31    5                                                            
CONECT   32    5                                                            
CONECT   33    9                                                            
CONECT   34   11                                                            
CONECT   35   11                                                            
CONECT   36   12                                                            
CONECT   37   13                                                            
CONECT   38   15                                                            
CONECT   39   15                                                            
CONECT   40   15                                                            
CONECT   41   16                                                            
CONECT   42   17                                                            
CONECT   43   18                                                            
CONECT   44   19                                                            
CONECT   45   19                                                            
CONECT   46   22                                                            
CONECT   47   26                                                            
CONECT   48   26                                                            
MASTER        0    0    0    0    0    0    0    0   48    0   98    0
END

RDKit          3D

48 49  0  0  0  0  0  0  0  0999 V2000
   -1.1889    3.0573   -0.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4965    2.1439    0.4059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9781    0.8706    0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3729    0.7336    0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2621    1.9327    0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0025   -0.4954    0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2648   -1.6537    0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9009   -1.5447    0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1013   -2.6810    0.4587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2589   -0.2898    0.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2215   -0.3384    0.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9217   -0.3354   -0.8352 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6536    0.8065   -1.5484 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3896   -0.7047   -0.7776 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8551   -1.0465   -2.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5510   -1.8855   -0.0239 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1792    0.3587   -0.1369 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7121    0.5530    1.1739 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6474   -0.0052    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2952    1.1562    0.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2167    2.2903    0.1752 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9883    0.9930    1.8729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1826   -2.8067    0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8107   -3.9940    0.3692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4521   -2.2745    0.2893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4448   -0.8929    0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3131    2.6996   -1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1127    3.4035   -0.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7452    4.0389   -0.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9212    1.8620    1.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7316    2.8811    0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9114    1.8524   -0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5486   -3.5807    0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5195    0.5385    1.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5411   -1.2196    1.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4212   -1.2178   -1.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070    1.5603   -1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3098   -2.0569   -2.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5433   -0.2901   -2.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9675   -1.0621   -2.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1146   -2.6543   -0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1123    1.2980   -0.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0945   -0.1026    1.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7561   -0.9062    0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1592   -0.1757   -0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3718    0.0684    2.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9113   -0.4206    1.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8367   -0.4631   -0.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  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  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  1
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
  7 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 10  3  1  0
 26  6  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  5 31  1  0
  5 32  1  0
  9 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  6
 13 37  1  0
 15 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  6
 18 43  1  0
 19 44  1  0
 19 45  1  0
 22 46  1  0
 26 47  1  0
 26 48  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2',3'-Dihydroxy-4'-hydroxy-mpa	MeSH
3,4,5-Trihydroxy-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhexanoate	Generator

Chemical Formula

C₁₇H₂₂O₉

Average Mass

370.3540 Da

Monoisotopic Mass

370.12638 Da

IUPAC Name

(3S,4S,5R)-3,4,5-trihydroxy-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhexanoic acid

Traditional Name

(3S,4S,5R)-3,4,5-trihydroxy-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhexanoic acid

CAS Registry Number

Not Available

SMILES

COC1=C(C)C2=C(C(=O)OC2)C(O)=C1CC(O)C(C)(O)C(O)CC(O)=O

InChI Identifier

InChI=1S/C17H22O9/c1-7-9-6-26-16(23)13(9)14(22)8(15(7)25-3)4-10(18)17(2,24)11(19)5-12(20)21/h10-11,18-19,22,24H,4-6H2,1-3H3,(H,20,21)

InChI Key

HACULPQANLUFJL-UHFFFAOYSA-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	NPAtlas	22464133

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phthalides. Phthalides are compounds containing a 3-hydrocarbylidene-2-benzofuran-1(3H)-one moiety,.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isocoumarans

Sub Class

Isobenzofuranones

Direct Parent

Phthalides

Alternative Parents

Substituents

Phthalide
Medium-chain hydroxy acid
Anisole
Phenol ether
Medium-chain fatty acid
Alkyl aryl ether
Hydroxy fatty acid
Beta-hydroxy acid
Phenol
Branched fatty acid
Heterocyclic fatty acid
Methyl-branched fatty acid
Fatty acyl
Hydroxy acid
Benzenoid
Fatty acid
Tertiary alcohol
Vinylogous acid
Carboxylic acid ester
Secondary alcohol
Lactone
Polyol
Ether
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	-0.09	ALOGPS
logP	0.55	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	3.44	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	153.75 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	88.71 m³·mol⁻¹	ChemAxon
Polarizability	36.06 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

NPA017799

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28499557

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

59053798

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Penicacid C (NP0010717)

MOL for NP0010717 (Penicacid C)

3D MOL for NP0010717 (Penicacid C)

3D SDF for NP0010717 (Penicacid C)

3D-SDF for NP0010717 (Penicacid C)

PDB for NP0010717 (Penicacid C)

3D PDB for NP0010717 (Penicacid C)

SMILES for NP0010717 (Penicacid C)

INCHI for NP0010717 (Penicacid C)

Structure for NP0010717 (Penicacid C)

3D Structure for NP0010717 (Penicacid C)