MiMeDB: Showing metabocard for Trichoderone A (MMDBc0017042)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 07:31:21 UTC

Update Date

2025-10-07 16:06:37 UTC

Metabolite ID

MMDBc0017042

Metabolite Identification

Common Name

Trichoderone A

Description

Trichoderone A is a tetracyclic metabolite belonging to the class of polyketides. Its chemical structure features a complex arrangement of carbon rings, which is characteristic of many natural products derived from fungal sources. The synthesis of Trichoderone A has been achieved through a biomimetic approach, highlighting the intricate pathways involved in its formation (PMID:34291937 ). This compound is synthesized from a precursor that mimics the natural biosynthetic route, demonstrating the potential for synthetic chemistry to replicate biological processes. Trichoderone A is involved in various biochemical pathways, although specific biological functions are not detailed here. The formal synthesis of Trichoderone A further underscores its significance in chemical research, as it allows for a deeper understanding of its structure and potential applications (PMID:34291937 ). Overall, Trichoderone A exemplifies the intersection of natural product chemistry and synthetic methodologies, contributing to the broader field of metabolite research.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152109312D          

 31 35  0  0  1  0            999 V2000
    0.5532    3.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8597    3.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3136    0.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1156    0.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1248   -0.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3603    0.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4377    1.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6698    0.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8439    2.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6214    2.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0319    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2847    0.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0915    3.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8863    0.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9217    0.9980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0259    2.1973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7200    1.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7926    2.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5997    1.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4545    1.8038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9716    2.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3888    0.7066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8001    2.1739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2541    2.1431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1389    2.9912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4010    3.5850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9781    3.7884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4868    1.3255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7807    0.1852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4774    1.5068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9822    1.1696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13 11  1  0  0  0  0
 14  3  1  0  0  0  0
 14  8  1  0  0  0  0
 15  4  1  0  0  0  0
 16  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 12  2  0  0  0  0
 18 10  1  0  0  0  0
 19 14  2  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 15  1  0  0  0  0
 22  5  1  1  0  0  0
 22 12  1  0  0  0  0
 22 15  1  0  0  0  0
 23 11  1  6  0  0  0
 23 20  1  0  0  0  0
 24 17  1  0  0  0  0
 24 18  1  0  0  0  0
 24 20  1  0  0  0  0
 24 21  1  1  0  0  0
 25 21  2  0  0  0  0
 25 23  1  0  0  0  0
 26 18  2  0  0  0  0
 27 21  1  0  0  0  0
 28 22  1  0  0  0  0
 28 23  1  0  0  0  0
 15 29  1  1  0  0  0
 16 30  1  1  0  0  0
 20 31  1  1  0  0  0
M  END


  Mrv1652305152109312D          

 31 35  0  0  1  0            999 V2000
    0.5532    3.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8597    3.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3136    0.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1156    0.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1248   -0.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3603    0.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4377    1.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6698    0.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8439    2.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6214    2.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0319    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2847    0.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0915    3.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8863    0.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9217    0.9980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0259    2.1973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7200    1.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7926    2.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5997    1.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4545    1.8038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9716    2.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3888    0.7066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8001    2.1739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2541    2.1431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1389    2.9912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4010    3.5850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9781    3.7884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4868    1.3255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7807    0.1852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4774    1.5068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9822    1.1696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13 11  1  0  0  0  0
 14  3  1  0  0  0  0
 14  8  1  0  0  0  0
 15  4  1  0  0  0  0
 16  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 12  2  0  0  0  0
 18 10  1  0  0  0  0
 19 14  2  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 15  1  0  0  0  0
 22  5  1  1  0  0  0
 22 12  1  0  0  0  0
 22 15  1  0  0  0  0
 23 11  1  6  0  0  0
 23 20  1  0  0  0  0
 24 17  1  0  0  0  0
 24 18  1  0  0  0  0
 24 20  1  0  0  0  0
 24 21  1  1  0  0  0
 25 21  2  0  0  0  0
 25 23  1  0  0  0  0
 26 18  2  0  0  0  0
 27 21  1  0  0  0  0
 28 22  1  0  0  0  0
 28 23  1  0  0  0  0
 15 29  1  1  0  0  0
 16 30  1  1  0  0  0
 20 31  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0017042

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]1(C)[C@]2([H])[C@@]3(CC(C)C)O[C@]1(C)C=C1C4=C(C)CCCC[C@@]4([H])CC(=O)[C@@]21C(O)=N3

> <INCHI_IDENTIFIER>
InChI=1S/C24H33NO3/c1-13(2)11-23-20-15(4)22(5,28-23)12-17-19-14(3)8-6-7-9-16(19)10-18(26)24(17,20)21(27)25-23/h12-13,15-16,20H,6-11H2,1-5H3,(H,25,27)/t15-,16+,20-,22-,23-,24-/m1/s1

> <INCHI_KEY>
CFVDPKHKEWPBHC-JDYAXKMBSA-N

> <FORMULA>
C24H33NO3

> <MOLECULAR_WEIGHT>
383.532

> <EXACT_MASS>
383.246043927

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
31.186122015644294

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,10S,13S,16R,17S,18R)-14-hydroxy-1,5,18-trimethyl-16-(2-methylpropyl)-19-oxa-15-azapentacyclo[14.2.1.0^{3,13}.0^{4,10}.0^{13,17}]nonadeca-2,4,14-trien-12-one

> <ALOGPS_LOGP>
4.49

> <JCHEM_LOGP>
4.765138359333333

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.526135342764846

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.967054787678818

> <JCHEM_PKA_STRONGEST_BASIC>
-0.429477180858569

> <JCHEM_POLAR_SURFACE_AREA>
58.89

> <JCHEM_REFRACTIVITY>
110.28859999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,10S,13S,16R,17S,18R)-14-hydroxy-1,5,18-trimethyl-16-(2-methylpropyl)-19-oxa-15-azapentacyclo[14.2.1.0^{3,13}.0^{4,10}.0^{13,17}]nonadeca-2,4,14-trien-12-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0       1.033   7.103   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.605   6.704   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.185   0.230   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.216   1.535   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.100  -0.140   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.006   1.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.150   3.233   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.717   0.857   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.042   4.302   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.760   5.435   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.060   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.265   1.235   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.171   6.142   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.254   1.339   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.720   1.863   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.515   4.102   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.077   2.658   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.213   5.337   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.719   2.783   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.715   3.367   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.680   5.532   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.592   1.319   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.494   4.058   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.208   4.000   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       2.126   5.584   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0       4.482   6.692   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       3.692   7.072   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.909   2.474   0.000  0.00  0.00           O+0
HETATM   29  H   UNK     0       1.457   0.346   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0       8.358   2.813   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       3.700   2.183   0.000  0.00  0.00           H+0
CONECT    1   13                                                            
CONECT    2   13                                                            
CONECT    3   14                                                            
CONECT    4   15                                                            
CONECT    5   22                                                            
CONECT    6    7    8                                                       
CONECT    7    6    9                                                       
CONECT    8    6   14                                                       
CONECT    9    7   16                                                       
CONECT   10   16   18                                                       
CONECT   11   13   23                                                       
CONECT   12   17   22                                                       
CONECT   13    1    2   11                                                  
CONECT   14    3    8   19                                                  
CONECT   15    4   20   22   29                                             
CONECT   16    9   10   19   30                                             
CONECT   17   12   19   24                                                  
CONECT   18   10   24   26                                                  
CONECT   19   14   16   17                                                  
CONECT   20   15   23   24   31                                             
CONECT   21   24   25   27                                                  
CONECT   22    5   12   15   28                                             
CONECT   23   11   20   25   28                                             
CONECT   24   17   18   20   21                                             
CONECT   25   21   23                                                       
CONECT   26   18                                                            
CONECT   27   21                                                            
CONECT   28   22   23                                                       
CONECT   29   15                                                            
CONECT   30   16                                                            
CONECT   31   20                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

Synonyms

Not Available

Molecular Formula

C₂₄H₃₃NO₃

Average Mass

383.532

Monoisotopic Mass

383.246043927

IUPAC Name

(1S,10S,13S,16R,17S,18R)-14-hydroxy-1,5,18-trimethyl-16-(2-methylpropyl)-19-oxa-15-azapentacyclo[14.2.1.0^{3,13}.0^{4,10}.0^{13,17}]nonadeca-2,4,14-trien-12-one

Traditional Name

(1S,10S,13S,16R,17S,18R)-14-hydroxy-1,5,18-trimethyl-16-(2-methylpropyl)-19-oxa-15-azapentacyclo[14.2.1.0^{3,13}.0^{4,10}.0^{13,17}]nonadeca-2,4,14-trien-12-one

CAS Registry Number

Not Available

SMILES

[H][C@@]1(C)[C@]2([H])[C@@]3(CC(C)C)O[C@]1(C)C=C1C4=C(C)CCCC[C@@]4([H])CC(=O)[C@@]21C(O)=N3

InChI Identifier

InChI=1S/C24H33NO3/c1-13(2)11-23-20-15(4)22(5,28-23)12-17-19-14(3)8-6-7-9-16(19)10-18(26)24(17,20)21(27)25-23/h12-13,15-16,20H,6-11H2,1-5H3,(H,25,27)/t15-,16+,20-,22-,23-,24-/m1/s1

InChI Key

CFVDPKHKEWPBHC-JDYAXKMBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as azaspirodecane derivatives. These are organic compounds containing a spirodecane moiety with at least one nitrogen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azaspirodecane derivatives

Sub Class

Not Available

Direct Parent

Azaspirodecane derivatives

Alternative Parents

Substituents

Azaspirodecane
Isoindolone
Isoindoline
Isoindole or derivatives
Pyrrolidone
2-pyrrolidone
Oxolane
Pyrrolidine
Carboxamide group
Ketone
Lactam
Secondary carboxylic acid amide
Carboxylic acid derivative
Oxacycle
Azacycle
Organonitrogen compound
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.012 g/L	ALOGPS
logP	4.49	ALOGPS
logP	4.77	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	3.97	ChemAxon
pKa (Strongest Basic)	-0.43	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	58.89 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	110.29 m³·mol⁻¹	ChemAxon
Polarizability	31.19 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-09	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	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	55.5
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	31.7
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	579.3
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	841.1
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	783.5
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	355.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	3117.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-23	79.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	329.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	688.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	367.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	177.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	219.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (void)	2025-10-23	8.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	251.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	174.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	482.2
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	1617.9
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	1406.7

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	Trichoderone A_TMS_1	CC1=C2C3=C[C@@]4(C)O[C@@]5(CC(C)C)N=C(O[Si](C)(C)C)[C@]3(C(=O)C[C@@H]2CCCC1)[C@@H]5[C@H]4C	standard non polar	2025-10-23	1197.42
Gas Chromatography	Trichoderone A_TMS_2	CC1=C2C3=C[C@@]4(C)O[C@@]5(CC(C)C)N=C(O)[C@]3(C(O[Si](C)(C)C)=C[C@@H]2CCCC1)[C@@H]5[C@H]4C	standard non polar	2025-10-23	1079.65
Gas Chromatography	Trichoderone A_TMS_3	CC1=C2C3=C[C@@]4(C)O[C@@]5(CC(C)C)N=C(O[Si](C)(C)C)[C@]3(C(O[Si](C)(C)C)=C[C@@H]2CCCC1)[C@@H]5[C@H]4C	standard non polar	2025-10-23	1795.68
Gas Chromatography	Trichoderone A_TMS_1	CC1=C2C3=C[C@@]4(C)O[C@@]5(CC(C)C)N=C(O[Si](C)(C)C)[C@]3(C(=O)C[C@@H]2CCCC1)[C@@H]5[C@H]4C	standard polar	2025-10-23	2541.72
Gas Chromatography	Trichoderone A_TMS_2	CC1=C2C3=C[C@@]4(C)O[C@@]5(CC(C)C)N=C(O)[C@]3(C(O[Si](C)(C)C)=C[C@@H]2CCCC1)[C@@H]5[C@H]4C	standard polar	2025-10-23	2353.62
Gas Chromatography	Trichoderone A_TMS_3	CC1=C2C3=C[C@@]4(C)O[C@@]5(CC(C)C)N=C(O[Si](C)(C)C)[C@]3(C(O[Si](C)(C)C)=C[C@@H]2CCCC1)[C@@H]5[C@H]4C	standard polar	2025-10-23	1919.58

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

57413333

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 Trichoderone A (MMDBc0017042)

MOL for #<Metabolite:0x00007f9ac8917c50>

3D MOL for #<Metabolite:0x00007f9ac8917c50>

3D SDF for #<Metabolite:0x00007f9ac8917c50>

3D-SDF for #<Metabolite:0x00007f9ac8917c50>

PDB for #<Metabolite:0x00007f9ac8917c50>

3D PDB for #<Metabolite:0x00007f9ac8917c50>

SMILES for #<Metabolite:0x00007f9ac8917c50>

INCHI for #<Metabolite:0x00007f9ac8917c50>

Structure for #<Metabolite:0x00007f9ac8917c50>

3D Structure for #<Metabolite:0x00007f9ac8917c50>