NP-MRD: Showing NP-Card for Colletotric acid (NP0007811)

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Record Information

Version

2.0

Created at

2020-12-09 05:15:38 UTC

Updated at

2021-07-15 16:58:37 UTC

NP-MRD ID

NP0007811

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Colletotric acid

Provided By

NPAtlas

Description

Colletotric acid is found in Colletotrichum gloeosporioides. Colletotric acid was first documented in 2000 (PMID: 11087599). Based on a literature review very few articles have been published on 4-[3-(2,4-dihydroxy-6-methylbenzoyloxy)-5-methoxy-2,4,6-trimethylbenzoyloxy]-6-hydroxy-2,3-dimethylbenzoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106043D          

 66 68  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242106043D          

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    7.6592    2.0270    0.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9368    1.8183   -1.4367 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399   -0.0206   -0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8858   -1.5372   -2.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6830   -0.1683    3.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8260    0.9359    2.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4215    1.1417    1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
  6 19  2  0  0  0  0
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 37  3  1  0  0  0  0
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 38 64  1  0  0  0  0
 38 65  1  0  0  0  0
 38 66  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007811

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C(O[H])C([H])=C(OC(=O)C2=C(C(OC([H])([H])[H])=C(C(OC(=O)C3=C(C([H])=C(O[H])C([H])=C3O[H])C([H])([H])[H])=C2C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C(=C1C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H28O10/c1-11-8-17(29)9-18(30)21(11)27(34)38-25-15(5)22(14(4)24(36-7)16(25)6)28(35)37-20-10-19(31)23(26(32)33)13(3)12(20)2/h8-10,29-31H,1-7H3,(H,32,33)

> <INCHI_KEY>
XCQZDTOTILKBSN-UHFFFAOYSA-N

> <FORMULA>
C28H28O10

> <MOLECULAR_WEIGHT>
524.522

> <EXACT_MASS>
524.168247102

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
55.24595486616955

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[3-(2,4-dihydroxy-6-methylbenzoyloxy)-5-methoxy-2,4,6-trimethylbenzoyloxy]-6-hydroxy-2,3-dimethylbenzoic acid

> <ALOGPS_LOGP>
4.38

> <JCHEM_LOGP>
8.265860654666668

> <ALOGPS_LOGS>
-5.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.650764520802813

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.841449848580231

> <JCHEM_PKA_STRONGEST_BASIC>
-4.006429703610142

> <JCHEM_POLAR_SURFACE_AREA>
159.82

> <JCHEM_REFRACTIVITY>
139.57309999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[3-(2,4-dihydroxy-6-methylbenzoyloxy)-5-methoxy-2,4,6-trimethylbenzoyloxy]-6-hydroxy-2,3-dimethylbenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 66 68  0  0  0  0  0  0  0  0999 V2000
    0.7678   -4.8724   -1.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0343    0.4522    1.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5757   -0.5186    2.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2230    1.1332    1.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7238    0.3497    1.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6830   -0.1683    3.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8053    3.5956    1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4215    1.1417    1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2437    2.0866   -0.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4793   -1.9557   -2.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5686   -3.4996   -2.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  6 19  2  0
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 37  3  1  0
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 38 65  1  0
 38 66  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       0.768  -4.872  -1.764  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.662  -3.617  -2.373  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.686  -2.414  -1.683  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.879  -1.752  -1.444  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.144  -2.334  -1.930  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.926  -0.559  -0.763  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.120   0.067  -0.544  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.953  -0.086   0.514  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.600  -0.900   1.413  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.207   0.650   0.622  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.034   0.452   1.743  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.576  -0.519   2.780  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.223   1.133   1.873  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.659   2.027   0.933  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.876   2.707   1.092  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.882   2.241  -0.164  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.661   1.552  -0.312  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.937   1.818  -1.437  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.740  -0.021  -0.311  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.739   1.264   0.428  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.479  -0.658  -0.533  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.723  -0.045  -0.032  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.714   1.040   0.591  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.956  -0.646  -0.232  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.095  -0.029   0.259  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.587  -0.275   1.523  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.724   0.350   1.992  0.00  0.00           C+0
HETATM   28  O   UNK     0      -6.235   0.112   3.269  0.00  0.00           O+0
HETATM   29  C   UNK     0      -6.395   1.257   1.165  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.590   1.913   1.661  0.00  0.00           C+0
HETATM   31  O   UNK     0      -8.011   1.664   2.818  0.00  0.00           O+0
HETATM   32  O   UNK     0      -8.305   2.819   0.901  0.00  0.00           O+0
HETATM   33  C   UNK     0      -5.921   1.519  -0.103  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.611   2.482  -1.018  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.769   0.864  -0.535  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.265   1.146  -1.891  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.499  -1.839  -1.211  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.785  -2.561  -1.473  0.00  0.00           C+0
HETATM   39  H   UNK     0       0.054  -5.610  -2.205  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.534  -4.751  -0.684  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.789  -5.267  -1.935  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.986  -3.027  -2.774  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.576  -2.960  -1.103  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.886  -1.537  -2.164  0.00  0.00           H+0
HETATM   45  H   UNK     0       6.382  -0.520   3.581  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.553  -1.562   2.420  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.683  -0.168   3.300  0.00  0.00           H+0
HETATM   48  H   UNK     0       7.826   0.936   2.771  0.00  0.00           H+0
HETATM   49  H   UNK     0       8.805   3.596   1.586  0.00  0.00           H+0
HETATM   50  H   UNK     0       7.210   2.941  -0.913  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.108   1.536  -1.822  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.422   1.142   1.500  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.244   2.087  -0.095  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.816   1.589   0.522  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.064  -0.982   2.168  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.759  -0.540   3.872  0.00  0.00           H+0
HETATM   57  H   UNK     0      -8.758   3.590   1.353  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.579   3.484  -0.524  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.022   2.575  -1.963  0.00  0.00           H+0
HETATM   60  H   UNK     0      -7.639   2.186  -1.245  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.955   2.196  -2.026  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.418   0.477  -2.145  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.045   0.933  -2.677  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.198  -2.833  -0.480  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.479  -1.956  -2.096  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.569  -3.500  -2.048  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   37                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4   42   43   44                                             
CONECT    6    4    7   19                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   17                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11   45   46   47                                             
CONECT   13   11   14   48                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   49                                                       
CONECT   16   14   17   50                                                  
CONECT   17   16   18   10                                                  
CONECT   18   17   51                                                       
CONECT   19    6   20   21                                                  
CONECT   20   19   52   53   54                                             
CONECT   21   19   22   37                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   35                                                  
CONECT   26   25   27   55                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   56                                                       
CONECT   29   27   30   33                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   57                                                       
CONECT   33   29   34   35                                                  
CONECT   34   33   58   59   60                                             
CONECT   35   33   36   25                                                  
CONECT   36   35   61   62   63                                             
CONECT   37   21   38    3                                                  
CONECT   38   37   64   65   66                                             
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    5                                                            
CONECT   43    5                                                            
CONECT   44    5                                                            
CONECT   45   12                                                            
CONECT   46   12                                                            
CONECT   47   12                                                            
CONECT   48   13                                                            
CONECT   49   15                                                            
CONECT   50   16                                                            
CONECT   51   18                                                            
CONECT   52   20                                                            
CONECT   53   20                                                            
CONECT   54   20                                                            
CONECT   55   26                                                            
CONECT   56   28                                                            
CONECT   57   32                                                            
CONECT   58   34                                                            
CONECT   59   34                                                            
CONECT   60   34                                                            
CONECT   61   36                                                            
CONECT   62   36                                                            
CONECT   63   36                                                            
CONECT   64   38                                                            
CONECT   65   38                                                            
CONECT   66   38                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  136    0
END

RDKit          3D

66 68  0  0  0  0  0  0  0  0999 V2000
    0.7678   -4.8724   -1.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6624   -3.6171   -2.3726 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6001   -0.9000    1.4130 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2066    0.6498    0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0343    0.4522    1.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5757   -0.5186    2.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2230    1.1332    1.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7688    0.8635   -0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7851   -2.5605   -1.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6830   -0.1683    3.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8260    0.9359    2.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8053    3.5956    1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1976   -2.8330   -0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4793   -1.9557   -2.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5686   -3.4996   -2.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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  1 39  1  0
  1 40  1  0
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 36 62  1  0
 36 63  1  0
 38 64  1  0
 38 65  1  0
 38 66  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
4-[3-(2,4-Dihydroxy-6-methylbenzoyloxy)-5-methoxy-2,4,6-trimethylbenzoyloxy]-6-hydroxy-2,3-dimethylbenzoate	Generator
Colletotrate	Generator

Chemical Formula

C₂₈H₂₈O₁₀

Average Mass

524.5220 Da

Monoisotopic Mass

524.16825 Da

IUPAC Name

4-[3-(2,4-dihydroxy-6-methylbenzoyloxy)-5-methoxy-2,4,6-trimethylbenzoyloxy]-6-hydroxy-2,3-dimethylbenzoic acid

Traditional Name

4-[3-(2,4-dihydroxy-6-methylbenzoyloxy)-5-methoxy-2,4,6-trimethylbenzoyloxy]-6-hydroxy-2,3-dimethylbenzoic acid

CAS Registry Number

Not Available

SMILES

COC1=C(C)C(C(=O)OC2=C(C)C(C)=C(C(O)=O)C(O)=C2)=C(C)C(OC(=O)C2=C(O)C=C(O)C=C2C)=C1C

InChI Identifier

InChI=1S/C28H28O10/c1-11-8-17(29)9-18(30)21(11)27(34)38-25-15(5)22(14(4)24(36-7)16(25)6)28(35)37-20-10-19(31)23(26(32)33)13(3)12(20)2/h8-10,29-31H,1-7H3,(H,32,33)

InChI Key

XCQZDTOTILKBSN-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
Colletotrichum gloeosporioides	NPAtlas	11087599

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Depsides and depsidones

Sub Class

Not Available

Direct Parent

Depsides and depsidones

Alternative Parents

Substituents

Depside backbone
P-hydroxybenzoic acid ester
O-hydroxybenzoic acid ester
Dihydroxybenzoic acid
M-methoxybenzoic acid or derivatives
Benzoate ester
Hydroxybenzoic acid
Phenol ester
Salicylic acid or derivatives
Salicylic acid
Benzoic acid or derivatives
Benzoic acid
Anisole
Phenoxy compound
Benzoyl
O-xylene
Xylene
M-cresol
P-cresol
Phenol ether
Resorcinol
Methoxybenzene
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Toluene
Phenol
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Carboxylic acid ester
Ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	4.38	ALOGPS
logP	8.27	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	2.84	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	159.82 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	139.57 m³·mol⁻¹	ChemAxon
Polarizability	55.25 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	Yes	ChemAxon

External Links

NPAtlas ID

NPA004846

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8159880

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9984290

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zou WX, Meng JC, Lu H, Chen GX, Shi GX, Zhang TY, Tan RX: Metabolites of Colletotrichum gloeosporioides, an endophytic fungus in Artemisia mongolica. J Nat Prod. 2000 Nov;63(11):1529-30. doi: 10.1021/np000204t. [PubMed:11087599 ]

Showing NP-Card for Colletotric acid (NP0007811)

MOL for NP0007811 (Colletotric acid)

3D MOL for NP0007811 (Colletotric acid)

3D SDF for NP0007811 (Colletotric acid)

3D-SDF for NP0007811 (Colletotric acid)

PDB for NP0007811 (Colletotric acid)

3D PDB for NP0007811 (Colletotric acid)

SMILES for NP0007811 (Colletotric acid)

INCHI for NP0007811 (Colletotric acid)

Structure for NP0007811 (Colletotric acid)

3D Structure for NP0007811 (Colletotric acid)