MiMeDB: Showing metabocard for Colletotric acid (MMDBc0005515)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-14 23:05:28 UTC

Update Date

2025-10-07 16:05:01 UTC

Metabolite ID

MMDBc0005515

Metabolite Identification

Common Name

Colletotric acid

Description

Colletotric acid is a secondary metabolite belonging to the class of phytotoxins. It has been identified in the context of various fungal species, particularly within the genus Colletotrichum. This compound is notable for its role in the pathogenicity of certain fungi, where it is secreted alongside other metabolites during specific growth stages, as evidenced by studies highlighting its presence alongside colletotrichin and other phytotoxins (PMID:30824820 ). Additionally, colletotric acid has been isolated from liquid cultures of the endophytic fungus Colletotrichum gloeosporioides, which resides within the stem of Artemisia mongolica, indicating its potential ecological and biological significance (PMID:11087599 ). The compound is also mentioned in the context of other related metabolites, such as cercosporin and ferricrocin, underscoring its relevance in the study of fungal toxins (PMID:39800926 ). Overall, colletotric acid serves as an important subject of investigation in both chemistry and biology, particularly regarding its implications in plant-fungal interactions and the development of antifungal strategies.

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004151518502D          

 38 40  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  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
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
  6 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 25 35  1  0  0  0  0
 35 36  1  0  0  0  0
 21 37  2  0  0  0  0
  3 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END


  Mrv1533004151518502D          

 38 40  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  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
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
  6 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 25 35  1  0  0  0  0
 35 36  1  0  0  0  0
 21 37  2  0  0  0  0
  3 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0005515

> <DATABASE_NAME>
MIME

> <SMILES>
COC1=C(C)C(OC(=O)C2=C(C)C=C(O)C=C2O)=C(C)C(C(=O)OC2=CC(O)=C(C(O)=O)C(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

> <FORMULA>
C28H28O10

> <MOLECULAR_WEIGHT>
524.522

> <EXACT_MASS>
524.168247102

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
53.46775691096648

> <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

$$$$

HEADER    PROTEIN                                 15-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-15         0                                  
HETATM    1  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      12.003 -10.010   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   37                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
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                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   10   18                                                  
CONECT   18   17                                                            
CONECT   19    6   20   21                                                  
CONECT   20   19                                                            
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                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   33                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   29   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   25   36                                                  
CONECT   36   35                                                            
CONECT   37   21    3   38                                                  
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   80    0
END

Synonyms

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

Molecular Formula

C₂₈H₂₈O₁₀

Average Mass

524.522

Monoisotopic Mass

524.168247102

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(OC(=O)C2=C(C)C=C(O)C=C2O)=C(C)C(C(=O)OC2=CC(O)=C(C(O)=O)C(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

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pachydictyane and cneorubin diterpenoids. These are diterpenoids with a structure that is based either on the pachydictyane or the cneorubin skeleton. Pachydictyane is a bicyclic compound consisting of a guaiane skeleton that carries a prenyl group attached to the C12 carbon atom. Cneorubin is a tricyclic compound consisting of a cycloprop[e]azulene where the cyclopropane carries a methyl group and a 4-methylpentyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Pachydictyane and cneorubin diterpenoids

Alternative Parents

Substituents

Pachydictyane or cneorubin diterpenoid
Dicarboxylic acid or derivatives
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0031 g/L	ALOGPS
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	53.47 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-10	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (void)	2025-10-23	52.6
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (void)	2025-10-23	33.2
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	698.2
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	1021.9
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	1124.7
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	328.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	2777.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-23	97.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	349.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	583.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-23	155.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	172.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	230.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (void)	2025-10-23	37.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	224.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	249.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	584.1
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	2274.8
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	1621.1

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	Colletotric acid_TMS_1	COC1=C(C)C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C)C=C2O)=C(C)C(C(=O)OC2=CC(O)=C(C(=O)O)C(C)=C2C)=C1C	standard non polar	2025-10-23	2042.85
Gas Chromatography	Colletotric acid_TMS_2	COC1=C(C)C(OC(=O)C2=C(C)C=C(O)C=C2O[Si](C)(C)C)=C(C)C(C(=O)OC2=CC(O)=C(C(=O)O)C(C)=C2C)=C1C	standard non polar	2025-10-23	2537.66
Gas Chromatography	Colletotric acid_TMS_3	COC1=C(C)C(OC(=O)C2=C(C)C=C(O)C=C2O)=C(C)C(C(=O)OC2=CC(O[Si](C)(C)C)=C(C(=O)O)C(C)=C2C)=C1C	standard non polar	2025-10-23	1964.61
Gas Chromatography	Colletotric acid_TMS_4	COC1=C(C)C(OC(=O)C2=C(C)C=C(O)C=C2O)=C(C)C(C(=O)OC2=CC(O)=C(C(=O)O[Si](C)(C)C)C(C)=C2C)=C1C	standard non polar	2025-10-23	2078.4
Gas Chromatography	Colletotric acid_TMS_5	COC1=C(C)C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)=C(C)C(C(=O)OC2=CC(O)=C(C(=O)O)C(C)=C2C)=C1C	standard non polar	2025-10-23	2594.47
Gas Chromatography	Colletotric acid_TMS_6	COC1=C(C)C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C)C=C2O)=C(C)C(C(=O)OC2=CC(O[Si](C)(C)C)=C(C(=O)O)C(C)=C2C)=C1C	standard non polar	2025-10-23	1646.1
Gas Chromatography	Colletotric acid_TMS_7	COC1=C(C)C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C)C=C2O)=C(C)C(C(=O)OC2=CC(O)=C(C(=O)O[Si](C)(C)C)C(C)=C2C)=C1C	standard non polar	2025-10-23	2994.28
Gas Chromatography	Colletotric acid_TMS_8	COC1=C(C)C(OC(=O)C2=C(C)C=C(O)C=C2O[Si](C)(C)C)=C(C)C(C(=O)OC2=CC(O[Si](C)(C)C)=C(C(=O)O)C(C)=C2C)=C1C	standard non polar	2025-10-23	1575.57
Gas Chromatography	Colletotric acid_TMS_9	COC1=C(C)C(OC(=O)C2=C(C)C=C(O)C=C2O[Si](C)(C)C)=C(C)C(C(=O)OC2=CC(O)=C(C(=O)O[Si](C)(C)C)C(C)=C2C)=C1C	standard non polar	2025-10-23	2416.76
Gas Chromatography	Colletotric acid_TMS_10	COC1=C(C)C(OC(=O)C2=C(C)C=C(O)C=C2O)=C(C)C(C(=O)OC2=CC(O[Si](C)(C)C)=C(C(=O)O[Si](C)(C)C)C(C)=C2C)=C1C	standard non polar	2025-10-23	2845.0
Gas Chromatography	Colletotric acid_TMS_11	COC1=C(C)C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)=C(C)C(C(=O)OC2=CC(O[Si](C)(C)C)=C(C(=O)O)C(C)=C2C)=C1C	standard non polar	2025-10-23	1811.83
Gas Chromatography	Colletotric acid_TMS_12	COC1=C(C)C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)=C(C)C(C(=O)OC2=CC(O)=C(C(=O)O[Si](C)(C)C)C(C)=C2C)=C1C	standard non polar	2025-10-23	1593.23
Gas Chromatography	Colletotric acid_TMS_13	COC1=C(C)C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C)C=C2O)=C(C)C(C(=O)OC2=CC(O[Si](C)(C)C)=C(C(=O)O[Si](C)(C)C)C(C)=C2C)=C1C	standard non polar	2025-10-23	2107.98
Gas Chromatography	Colletotric acid_TMS_14	COC1=C(C)C(OC(=O)C2=C(C)C=C(O)C=C2O[Si](C)(C)C)=C(C)C(C(=O)OC2=CC(O[Si](C)(C)C)=C(C(=O)O[Si](C)(C)C)C(C)=C2C)=C1C	standard non polar	2025-10-23	2116.67
Gas Chromatography	Colletotric acid_TMS_15	COC1=C(C)C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)=C(C)C(C(=O)OC2=CC(O[Si](C)(C)C)=C(C(=O)O[Si](C)(C)C)C(C)=C2C)=C1C	standard non polar	2025-10-23	285.414
Gas Chromatography	Colletotric acid_TMS_1	COC1=C(C)C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C)C=C2O)=C(C)C(C(=O)OC2=CC(O)=C(C(=O)O)C(C)=C2C)=C1C	standard polar	2025-10-23	2734.92
Gas Chromatography	Colletotric acid_TMS_2	COC1=C(C)C(OC(=O)C2=C(C)C=C(O)C=C2O[Si](C)(C)C)=C(C)C(C(=O)OC2=CC(O)=C(C(=O)O)C(C)=C2C)=C1C	standard polar	2025-10-23	2099.32
Gas Chromatography	Colletotric acid_TMS_3	COC1=C(C)C(OC(=O)C2=C(C)C=C(O)C=C2O)=C(C)C(C(=O)OC2=CC(O[Si](C)(C)C)=C(C(=O)O)C(C)=C2C)=C1C	standard polar	2025-10-23	2252.82
Gas Chromatography	Colletotric acid_TMS_4	COC1=C(C)C(OC(=O)C2=C(C)C=C(O)C=C2O)=C(C)C(C(=O)OC2=CC(O)=C(C(=O)O[Si](C)(C)C)C(C)=C2C)=C1C	standard polar	2025-10-23	3179.4
Gas Chromatography	Colletotric acid_TMS_5	COC1=C(C)C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)=C(C)C(C(=O)OC2=CC(O)=C(C(=O)O)C(C)=C2C)=C1C	standard polar	2025-10-23	2143.38
Gas Chromatography	Colletotric acid_TMS_6	COC1=C(C)C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C)C=C2O)=C(C)C(C(=O)OC2=CC(O[Si](C)(C)C)=C(C(=O)O)C(C)=C2C)=C1C	standard polar	2025-10-23	3423.99
Gas Chromatography	Colletotric acid_TMS_7	COC1=C(C)C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C)C=C2O)=C(C)C(C(=O)OC2=CC(O)=C(C(=O)O[Si](C)(C)C)C(C)=C2C)=C1C	standard polar	2025-10-23	1504.39
Gas Chromatography	Colletotric acid_TMS_8	COC1=C(C)C(OC(=O)C2=C(C)C=C(O)C=C2O[Si](C)(C)C)=C(C)C(C(=O)OC2=CC(O[Si](C)(C)C)=C(C(=O)O)C(C)=C2C)=C1C	standard polar	2025-10-23	836.462
Gas Chromatography	Colletotric acid_TMS_9	COC1=C(C)C(OC(=O)C2=C(C)C=C(O)C=C2O[Si](C)(C)C)=C(C)C(C(=O)OC2=CC(O)=C(C(=O)O[Si](C)(C)C)C(C)=C2C)=C1C	standard polar	2025-10-23	2420.01
Gas Chromatography	Colletotric acid_TMS_10	COC1=C(C)C(OC(=O)C2=C(C)C=C(O)C=C2O)=C(C)C(C(=O)OC2=CC(O[Si](C)(C)C)=C(C(=O)O[Si](C)(C)C)C(C)=C2C)=C1C	standard polar	2025-10-23	1769.0
Gas Chromatography	Colletotric acid_TMS_11	COC1=C(C)C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)=C(C)C(C(=O)OC2=CC(O[Si](C)(C)C)=C(C(=O)O)C(C)=C2C)=C1C	standard polar	2025-10-23	2000.53
Gas Chromatography	Colletotric acid_TMS_12	COC1=C(C)C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)=C(C)C(C(=O)OC2=CC(O)=C(C(=O)O[Si](C)(C)C)C(C)=C2C)=C1C	standard polar	2025-10-23	1989.36
Gas Chromatography	Colletotric acid_TMS_13	COC1=C(C)C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C)C=C2O)=C(C)C(C(=O)OC2=CC(O[Si](C)(C)C)=C(C(=O)O[Si](C)(C)C)C(C)=C2C)=C1C	standard polar	2025-10-23	1208.16
Gas Chromatography	Colletotric acid_TMS_14	COC1=C(C)C(OC(=O)C2=C(C)C=C(O)C=C2O[Si](C)(C)C)=C(C)C(C(=O)OC2=CC(O[Si](C)(C)C)=C(C(=O)O[Si](C)(C)C)C(C)=C2C)=C1C	standard polar	2025-10-23	2937.79
Gas Chromatography	Colletotric acid_TMS_15	COC1=C(C)C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)=C(C)C(C(=O)OC2=CC(O[Si](C)(C)C)=C(C(=O)O[Si](C)(C)C)C(C)=C2C)=C1C	standard polar	2025-10-23	2623.74

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces	Metabolic reconstruction

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB 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

9984290

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Colletotric acid (MMDBc0005515)

MOL for #<Metabolite:0x00005643225fb570>

3D MOL for #<Metabolite:0x00005643225fb570>

3D SDF for #<Metabolite:0x00005643225fb570>

3D-SDF for #<Metabolite:0x00005643225fb570>

PDB for #<Metabolite:0x00005643225fb570>

3D PDB for #<Metabolite:0x00005643225fb570>

SMILES for #<Metabolite:0x00005643225fb570>

INCHI for #<Metabolite:0x00005643225fb570>

Structure for #<Metabolite:0x00005643225fb570>

3D Structure for #<Metabolite:0x00005643225fb570>