MiMeDB: Showing metabocard for Trichodermamide C (MMDBc0002824)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 21:02:57 UTC

Update Date

2022-08-31 06:19:53 UTC

Metabolite ID

MMDBc0002824

Metabolite Identification

Common Name

Trichodermamide C

Description

trichodermamide C belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). Based on a literature review very few articles have been published on trichodermamide C.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305142123022D          

 35 38  0  0  1  0            999 V2000
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
 10  4  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  8  2  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16 10  2  0  0  0  0
 17 14  2  0  0  0  0
 17 16  1  0  0  0  0
 18 13  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21  9  1  0  0  0  0
 21 15  1  0  0  0  0
 21 18  1  0  0  0  0
 22 11  2  0  0  0  0
 23  1  1  0  0  0  0
 23 12  1  0  0  0  0
 23 19  1  0  0  0  0
 13 24  1  1  0  0  0
 15 25  1  6  0  0  0
 26 19  2  0  0  0  0
 27 20  2  0  0  0  0
 21 28  1  1  0  0  0
 29  2  1  0  0  0  0
 29 14  1  0  0  0  0
 30  3  1  0  0  0  0
 30 17  1  0  0  0  0
 31 16  1  0  0  0  0
 31 20  1  0  0  0  0
 32 18  1  0  0  0  0
 32 22  1  0  0  0  0
 13 33  1  6  0  0  0
 15 34  1  1  0  0  0
 18 35  1  1  0  0  0
M  END


  Mrv1652305142123022D          

 35 38  0  0  1  0            999 V2000
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
 10  4  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  8  2  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16 10  2  0  0  0  0
 17 14  2  0  0  0  0
 17 16  1  0  0  0  0
 18 13  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21  9  1  0  0  0  0
 21 15  1  0  0  0  0
 21 18  1  0  0  0  0
 22 11  2  0  0  0  0
 23  1  1  0  0  0  0
 23 12  1  0  0  0  0
 23 19  1  0  0  0  0
 13 24  1  1  0  0  0
 15 25  1  6  0  0  0
 26 19  2  0  0  0  0
 27 20  2  0  0  0  0
 21 28  1  1  0  0  0
 29  2  1  0  0  0  0
 29 14  1  0  0  0  0
 30  3  1  0  0  0  0
 30 17  1  0  0  0  0
 31 16  1  0  0  0  0
 31 20  1  0  0  0  0
 32 18  1  0  0  0  0
 32 22  1  0  0  0  0
 13 33  1  6  0  0  0
 15 34  1  1  0  0  0
 18 35  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0002824

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]1(O)C=C[C@@]([H])(O)[C@@]2(O)CC(=NO[C@@]12[H])C(=O)N(C)C1=CC2=C(OC1=O)C(OC)=C(OC)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C21H22N2O9/c1-23(12-8-10-4-6-14(29-2)17(30-3)16(10)31-20(12)27)19(26)11-9-21(28)15(25)7-5-13(24)18(21)32-22-11/h4-8,13,15,18,24-25,28H,9H2,1-3H3/t13-,15-,18+,21+/m1/s1

> <INCHI_KEY>
PCMUPOUDXMFDRE-NYGSYELISA-N

> <FORMULA>
C21H22N2O9

> <MOLECULAR_WEIGHT>
446.412

> <EXACT_MASS>
446.132530296

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
43.580103345968

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4aS,5R,8R,8aS)-N-(7,8-dimethoxy-2-oxo-2H-chromen-3-yl)-4a,5,8-trihydroxy-N-methyl-4a,5,8,8a-tetrahydro-4H-1,2-benzoxazine-3-carboxamide

> <ALOGPS_LOGP>
0.78

> <JCHEM_LOGP>
-0.31024188333333325

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.659373277923649

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.443217538340573

> <JCHEM_PKA_STRONGEST_BASIC>
-0.23175777169435074

> <JCHEM_POLAR_SURFACE_AREA>
147.34999999999997

> <JCHEM_REFRACTIVITY>
110.02759999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4aS,5R,8R,8aS)-N-(7,8-dimethoxy-2-oxochromen-3-yl)-4a,5,8-trihydroxy-N-methyl-4,5,8,8a-tetrahydro-1,2-benzoxazine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 14-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-21         0                                  
HETATM    1  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       4.001   3.850   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0       6.668   2.310   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.334   0.770   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   33  H   UNK     0       1.334   5.390   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.334   0.770   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.667   3.080   0.000  0.00  0.00           H+0
CONECT    1   23                                                            
CONECT    2   29                                                            
CONECT    3   30                                                            
CONECT    4    6   10                                                       
CONECT    5    7   13                                                       
CONECT    6    4   14                                                       
CONECT    7    5   15                                                       
CONECT    8   10   12                                                       
CONECT    9   11   21                                                       
CONECT   10    4    8   16                                                  
CONECT   11    9   19   22                                                  
CONECT   12    8   20   23                                                  
CONECT   13    5   18   24   33                                             
CONECT   14    6   17   29                                                  
CONECT   15    7   21   25   34                                             
CONECT   16   10   17   31                                                  
CONECT   17   14   16   30                                                  
CONECT   18   13   21   32   35                                             
CONECT   19   11   23   26                                                  
CONECT   20   12   27   31                                                  
CONECT   21    9   15   18   28                                             
CONECT   22   11   32                                                       
CONECT   23    1   12   19                                                  
CONECT   24   13                                                            
CONECT   25   15                                                            
CONECT   26   19                                                            
CONECT   27   20                                                            
CONECT   28   21                                                            
CONECT   29    2   14                                                       
CONECT   30    3   17                                                       
CONECT   31   16   20                                                       
CONECT   32   18   22                                                       
CONECT   33   13                                                            
CONECT   34   15                                                            
CONECT   35   18                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

Synonyms

Not Available

Molecular Formula

C₂₁H₂₂N₂O₉

Average Mass

446.412

Monoisotopic Mass

446.132530296

IUPAC Name

(4aS,5R,8R,8aS)-N-(7,8-dimethoxy-2-oxo-2H-chromen-3-yl)-4a,5,8-trihydroxy-N-methyl-4a,5,8,8a-tetrahydro-4H-1,2-benzoxazine-3-carboxamide

Traditional Name

(4aS,5R,8R,8aS)-N-(7,8-dimethoxy-2-oxochromen-3-yl)-4a,5,8-trihydroxy-N-methyl-4,5,8,8a-tetrahydro-1,2-benzoxazine-3-carboxamide

CAS Registry Number

Not Available

SMILES

[H][C@@]1(O)C=C[C@@]([H])(O)[C@@]2(O)CC(=NO[C@@]12[H])C(=O)N(C)C1=CC2=C(OC1=O)C(OC)=C(OC)C=C2

InChI Identifier

InChI=1S/C21H22N2O9/c1-23(12-8-10-4-6-14(29-2)17(30-3)16(10)31-20(12)27)19(26)11-9-21(28)15(25)7-5-13(24)18(21)32-22-11/h4-8,13,15,18,24-25,28H,9H2,1-3H3/t13-,15-,18+,21+/m1/s1

InChI Key

PCMUPOUDXMFDRE-NYGSYELISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Not Available

Direct Parent

Coumarins and derivatives

Alternative Parents

Substituents

Coumarin
Benzopyran
Benzoxazine
1-benzopyran
Anisole
Phenol ether
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Tertiary alcohol
Tertiary carboxylic acid amide
Lactone
Secondary alcohol
Oxime ether
Carboxamide group
Oxacycle
Carboxylic acid derivative
Azacycle
Ether
Organoheterocyclic compound
Polyol
Organic nitrogen compound
Alcohol
Carbonyl group
Organic oxygen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.31 g/L	ALOGPS
logP	0.78	ALOGPS
logP	-0.31	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	12.44	ChemAxon
pKa (Strongest Basic)	-0.23	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	147.35 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	110.03 m³·mol⁻¹	ChemAxon
Polarizability	43.58 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

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

Metabolic Reactions

Not Available

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

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

23316458

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25067253

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

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 Trichodermamide C (MMDBc0002824)

MOL for #<Metabolite:0x00007fdafa658bf0>

3D MOL for #<Metabolite:0x00007fdafa658bf0>

3D SDF for #<Metabolite:0x00007fdafa658bf0>

3D-SDF for #<Metabolite:0x00007fdafa658bf0>

PDB for #<Metabolite:0x00007fdafa658bf0>

3D PDB for #<Metabolite:0x00007fdafa658bf0>

SMILES for #<Metabolite:0x00007fdafa658bf0>

INCHI for #<Metabolite:0x00007fdafa658bf0>

Structure for #<Metabolite:0x00007fdafa658bf0>

3D Structure for #<Metabolite:0x00007fdafa658bf0>