MiMeDB: Showing metabocard for (+)-homononactyl nonactate (MMDBc0010907)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 02:56:28 UTC

Update Date

2022-08-31 06:32:28 UTC

Metabolite ID

MMDBc0010907

Metabolite Identification

Common Name

(+)-homononactyl nonactate

Description

(+)-homononactyl nonactate belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups (+)-homononactyl nonactate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152104562D          

 36 37  0  0  1  0            999 V2000
    0.7615    2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3365    2.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8437    1.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904    0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    2.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7981    2.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2751    2.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9912    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0311    1.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5160    2.5812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5081    1.9137    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1904    1.3099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0470    1.7224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2106    2.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3819    1.7224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6876    2.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9049    1.7224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9930    2.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760    1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1805    3.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8135    2.4949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6575    3.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760    2.5474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6586    1.3869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356    1.3869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615    1.3099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8516    1.8275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0232    1.2463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049    0.8974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    2.1349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5063    1.2298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4251    0.8986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1369    2.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2130    2.1718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 12  2  1  0  0  0  0
 12 10  1  0  0  0  0
 13  3  1  1  0  0  0
 14  4  1  6  0  0  0
 15  5  1  0  0  0  0
 15 11  1  0  0  0  0
 16  6  1  0  0  0  0
 16 10  1  6  0  0  0
 17  7  1  0  0  0  0
 17 11  1  1  0  0  0
 18  8  1  0  0  0  0
 18 13  1  1  0  0  0
 19  9  1  0  0  0  0
 19 14  1  6  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 12 22  1  1  0  0  0
 23 20  2  0  0  0  0
 24 20  1  0  0  0  0
 25 21  2  0  0  0  0
 26 16  1  0  0  0  0
 26 19  1  0  0  0  0
 27 17  1  0  0  0  0
 27 18  1  0  0  0  0
 15 28  1  1  0  0  0
 28 21  1  0  0  0  0
 12 29  1  1  0  0  0
 13 30  1  6  0  0  0
 14 31  1  1  0  0  0
 15 32  1  1  0  0  0
 16 33  1  1  0  0  0
 17 34  1  6  0  0  0
 18 35  1  6  0  0  0
 19 36  1  1  0  0  0
M  END


  Mrv1652305152104562D          

 36 37  0  0  1  0            999 V2000
    0.7615    2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3365    2.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8437    1.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904    0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    2.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7981    2.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2751    2.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9912    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0311    1.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5160    2.5812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5081    1.9137    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1904    1.3099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0470    1.7224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2106    2.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3819    1.7224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6876    2.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9049    1.7224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9930    2.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760    1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1805    3.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8135    2.4949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6575    3.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760    2.5474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6586    1.3869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356    1.3869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615    1.3099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8516    1.8275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0232    1.2463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049    0.8974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    2.1349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5063    1.2298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4251    0.8986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1369    2.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2130    2.1718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 12  2  1  0  0  0  0
 12 10  1  0  0  0  0
 13  3  1  1  0  0  0
 14  4  1  6  0  0  0
 15  5  1  0  0  0  0
 15 11  1  0  0  0  0
 16  6  1  0  0  0  0
 16 10  1  6  0  0  0
 17  7  1  0  0  0  0
 17 11  1  1  0  0  0
 18  8  1  0  0  0  0
 18 13  1  1  0  0  0
 19  9  1  0  0  0  0
 19 14  1  6  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 12 22  1  1  0  0  0
 23 20  2  0  0  0  0
 24 20  1  0  0  0  0
 25 21  2  0  0  0  0
 26 16  1  0  0  0  0
 26 19  1  0  0  0  0
 27 17  1  0  0  0  0
 27 18  1  0  0  0  0
 15 28  1  1  0  0  0
 28 21  1  0  0  0  0
 12 29  1  1  0  0  0
 13 30  1  6  0  0  0
 14 31  1  1  0  0  0
 15 32  1  1  0  0  0
 16 33  1  1  0  0  0
 17 34  1  6  0  0  0
 18 35  1  6  0  0  0
 19 36  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0010907

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](C)(O)C[C@@]1([H])CC[C@]([H])(O1)[C@]([H])(C)C(=O)O[C@@]([H])(CC)C[C@]1([H])CC[C@@]([H])(O1)[C@@]([H])(C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H36O7/c1-5-15(11-17-7-8-18(27-17)13(3)20(23)24)28-21(25)14(4)19-9-6-16(26-19)10-12(2)22/h12-19,22H,5-11H2,1-4H3,(H,23,24)/t12-,13-,14+,15+,16-,17+,18-,19+/m1/s1

> <INCHI_KEY>
LAHVNDBOZVIZMO-AKSSTEKGSA-N

> <FORMULA>
C21H36O7

> <MOLECULAR_WEIGHT>
400.512

> <EXACT_MASS>
400.246103499

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
43.71478595248189

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-[(2R,5S)-5-[(2S)-2-{[(2S)-2-[(2S,5R)-5-[(2R)-2-hydroxypropyl]oxolan-2-yl]propanoyl]oxy}butyl]oxolan-2-yl]propanoic acid

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
2.575585752333332

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.579930921097137

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.224880379523189

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5451382151129502

> <JCHEM_POLAR_SURFACE_AREA>
102.29000000000002

> <JCHEM_REFRACTIVITY>
102.6896

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2R,5S)-5-[(2S)-2-{[(2S)-2-[(2S,5R)-5-[(2R)-2-hydroxypropyl]oxolan-2-yl]propanoyl]oxy}butyl]oxolan-2-yl]propanoic acid

> <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       1.421   5.525   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.828   4.657   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.175   2.165   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.089   0.905   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.088   4.755   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.090   5.067   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.741   4.747   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.247   5.067   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.583   4.747   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.391   3.572   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.246   2.445   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.297   4.818   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.548   3.572   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.089   2.445   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.088   3.215   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.860   3.733   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.580   3.215   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.017   3.733   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.423   3.215   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.454   4.818   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.755   3.215   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.670   6.225   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -8.985   4.657   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -6.827   6.225   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.755   4.755   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.829   2.589   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -3.986   2.589   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.421   2.445   0.000  0.00  0.00           O+0
HETATM   29  H   UNK     0      10.923   3.411   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0      -5.643   2.326   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       5.423   1.675   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.246   3.985   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0       8.412   2.296   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.660   1.677   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0      -5.856   5.025   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       4.131   4.054   0.000  0.00  0.00           H+0
CONECT    1    5                                                            
CONECT    2   12                                                            
CONECT    3   13                                                            
CONECT    4   14                                                            
CONECT    5    1   15                                                       
CONECT    6    9   16                                                       
CONECT    7    8   17                                                       
CONECT    8    7   18                                                       
CONECT    9    6   19                                                       
CONECT   10   12   16                                                       
CONECT   11   15   17                                                       
CONECT   12    2   10   22   29                                             
CONECT   13    3   18   20   30                                             
CONECT   14    4   19   21   31                                             
CONECT   15    5   11   28   32                                             
CONECT   16    6   10   26   33                                             
CONECT   17    7   11   27   34                                             
CONECT   18    8   13   27   35                                             
CONECT   19    9   14   26   36                                             
CONECT   20   13   23   24                                                  
CONECT   21   14   25   28                                                  
CONECT   22   12                                                            
CONECT   23   20                                                            
CONECT   24   20                                                            
CONECT   25   21                                                            
CONECT   26   16   19                                                       
CONECT   27   17   18                                                       
CONECT   28   15   21                                                       
CONECT   29   12                                                            
CONECT   30   13                                                            
CONECT   31   14                                                            
CONECT   32   15                                                            
CONECT   33   16                                                            
CONECT   34   17                                                            
CONECT   35   18                                                            
CONECT   36   19                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   74    0
END

Synonyms

Value	Source
(+)-Homononactyl nonactic acid	Generator

Molecular Formula

C₂₁H₃₆O₇

Average Mass

400.512

Monoisotopic Mass

400.246103499

IUPAC Name

(2R)-2-[(2R,5S)-5-[(2S)-2-{[(2S)-2-[(2S,5R)-5-[(2R)-2-hydroxypropyl]oxolan-2-yl]propanoyl]oxy}butyl]oxolan-2-yl]propanoic acid

Traditional Name

(2R)-2-[(2R,5S)-5-[(2S)-2-{[(2S)-2-[(2S,5R)-5-[(2R)-2-hydroxypropyl]oxolan-2-yl]propanoyl]oxy}butyl]oxolan-2-yl]propanoic acid

CAS Registry Number

Not Available

SMILES

[H][C@](C)(O)C[C@@]1([H])CC[C@]([H])(O1)[C@]([H])(C)C(=O)O[C@@]([H])(CC)C[C@]1([H])CC[C@@]([H])(O1)[C@@]([H])(C)C(O)=O

InChI Identifier

InChI=1S/C21H36O7/c1-5-15(11-17-7-8-18(27-17)13(3)20(23)24)28-21(25)14(4)19-9-6-16(26-19)10-12(2)22/h12-19,22H,5-11H2,1-4H3,(H,23,24)/t12-,13-,14+,15+,16-,17+,18-,19+/m1/s1

InChI Key

LAHVNDBOZVIZMO-AKSSTEKGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Dicarboxylic acids and derivatives

Direct Parent

Dicarboxylic acids and derivatives

Alternative Parents

Substituents

Dicarboxylic acid or derivatives
Tetrahydrofuran
Carboxylic acid ester
Secondary alcohol
Carboxylic acid
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Organic oxide
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.13 g/L	ALOGPS
logP	2.4	ALOGPS
logP	2.58	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	4.22	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.29 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	102.69 m³·mol⁻¹	ChemAxon
Polarizability	43.71 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

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
Bacteria	Firmicutes	1		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

78437507

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585994

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 (+)-homononactyl nonactate (MMDBc0010907)

MOL for #<Metabolite:0x00007fdb39202198>

3D MOL for #<Metabolite:0x00007fdb39202198>

3D SDF for #<Metabolite:0x00007fdb39202198>

3D-SDF for #<Metabolite:0x00007fdb39202198>

PDB for #<Metabolite:0x00007fdb39202198>

3D PDB for #<Metabolite:0x00007fdb39202198>

SMILES for #<Metabolite:0x00007fdb39202198>

INCHI for #<Metabolite:0x00007fdb39202198>

Structure for #<Metabolite:0x00007fdb39202198>

3D Structure for #<Metabolite:0x00007fdb39202198>