MiMeDB: Showing metabocard for Gibberellin A24 (MMDBc0015557)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 06:21:46 UTC

Update Date

2022-08-31 06:39:29 UTC

MiMeDB ID

MMDBc0015557

Metabolite Identification

Common Name

Gibberellin A24

Description

Gibberellin A24, also known as GA24, belongs to the class of organic compounds known as c20-gibberellin 6-carboxylic acids. These are c20-gibberellins with a carboxyl group at the 6-position. Thus, gibberellin A24 is considered to be an isoprenoid. Based on a literature review a small amount of articles have been published on Gibberellin A24.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305012019582D          

 27 30  0  0  1  0            999 V2000
    9.8071   -6.4545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3733   -7.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3733   -6.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0948   -6.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8071   -7.2778    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0948   -7.6941    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8071   -8.2010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0262   -5.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4349   -5.0506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4323   -8.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5610   -9.0644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6411   -7.9169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3966   -8.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5916   -7.5337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5374   -6.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8282   -5.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5915   -5.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5967   -6.1952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3120   -5.4924    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8952   -6.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4472   -6.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0717   -6.8699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2390   -6.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3371   -6.9783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8470   -8.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2953   -8.9316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6541   -8.4893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  5  7  1  1  0  0  0
  3  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  3  1  0  0  0  0
  9  8  2  0  0  0  0
  1  8  1  6  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
  6 10  1  6  0  0  0
  6 13  1  1  0  0  0
  5 14  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 15  1  6  0  0  0
 19 15  1  6  0  0  0
 21 23  2  0  0  0  0
 14 22  1  0  0  0  0
  1 18  1  0  0  0  0
 18 24  1  1  0  0  0
 14 25  1  1  0  0  0
 25 27  1  0  0  0  0
 25 26  2  0  0  0  0
M  END


  Mrv1652305012019582D          

 27 30  0  0  1  0            999 V2000
    9.8071   -6.4545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3733   -7.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3733   -6.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0948   -6.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8071   -7.2778    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0948   -7.6941    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8071   -8.2010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0262   -5.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4349   -5.0506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4323   -8.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5610   -9.0644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6411   -7.9169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3966   -8.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5916   -7.5337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5374   -6.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8282   -5.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5915   -5.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5967   -6.1952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3120   -5.4924    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8952   -6.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4472   -6.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0717   -6.8699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2390   -6.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3371   -6.9783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8470   -8.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2953   -8.9316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6541   -8.4893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  5  7  1  1  0  0  0
  3  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  3  1  0  0  0  0
  9  8  2  0  0  0  0
  1  8  1  6  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
  6 10  1  6  0  0  0
  6 13  1  1  0  0  0
  5 14  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 15  1  6  0  0  0
 19 15  1  6  0  0  0
 21 23  2  0  0  0  0
 14 22  1  0  0  0  0
  1 18  1  0  0  0  0
 18 24  1  1  0  0  0
 14 25  1  1  0  0  0
 25 27  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0015557

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@@]1([H])[C@]2(CCC[C@@]1(C)C(O)=O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14-,15-,18-,19-,20+/m1/s1

> <INCHI_KEY>
QQRSSHFHXYSOMF-CXXOJBQZSA-N

> <FORMULA>
C20H26O5

> <MOLECULAR_WEIGHT>
346.423

> <EXACT_MASS>
346.178023937

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
36.247578680802455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,3S,4R,8R,9R,12R)-8-formyl-4-methyl-13-methylidenetetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadecane-2,4-dicarboxylic acid

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
2.6190829593333342

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.705963558455753

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.032364572695151

> <JCHEM_PKA_STRONGEST_BASIC>
-7.111053982327899

> <JCHEM_POLAR_SURFACE_AREA>
91.67

> <JCHEM_REFRACTIVITY>
89.79429999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3S,4R,8R,9R,12R)-8-formyl-4-methyl-13-methylidenetetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadecane-2,4-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 01-MAY-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-MAY-20         0                                  
HETATM    1  C   UNK     0      18.307 -12.048   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.630 -13.585   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.630 -12.048   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.977 -11.271   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.307 -13.585   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.977 -14.362   0.000  0.00  0.00           C+0
HETATM    7  H   UNK     0      18.307 -15.309   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0      18.716 -10.538   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      17.612  -9.428   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      15.740 -15.354   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      15.981 -16.920   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      14.263 -14.778   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      17.540 -16.158   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.771 -14.063   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.536 -11.269   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.213 -10.087   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.637  -9.502   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      19.781 -11.564   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.982 -10.252   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      22.204 -12.916   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      23.235 -11.772   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.667 -12.824   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      24.713 -12.204   0.000  0.00  0.00           C+0
HETATM   24  H   UNK     0      19.296 -13.026   0.000  0.00  0.00           H+0
HETATM   25  C   UNK     0      20.248 -15.527   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      19.218 -16.672   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      21.754 -15.847   0.000  0.00  0.00           O+0
CONECT    1    4    5    8   18                                             
CONECT    2    6    3                                                       
CONECT    3    4    2                                                       
CONECT    4    1    3                                                       
CONECT    5    1    6    7   14                                             
CONECT    6    5    2   10   13                                             
CONECT    7    5                                                            
CONECT    8    9    1                                                       
CONECT    9    8                                                            
CONECT   10   11   12    6                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    6                                                            
CONECT   14    5   22   25                                                  
CONECT   15   22   19                                                       
CONECT   16   17   18                                                       
CONECT   17   16   19                                                       
CONECT   18   16   22    1   24                                             
CONECT   19   17   21   15                                                  
CONECT   20   21   22                                                       
CONECT   21   19   20   23                                                  
CONECT   22   18   20   15   14                                             
CONECT   23   21                                                            
CONECT   24   18                                                            
CONECT   25   14   27   26                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

Synonyms

Value	Source
GA24	ChEBI
Gibberellin 24	ChEBI
GA24 CPD	MeSH
Gibberellin a(24)	MeSH
Gibberellin A24	HMDB

Chemical Formula

C₂₀H₂₆O₅

Average Molecular Weight

346.423

Monoisotopic Molecular Weight

346.178023937

IUPAC Name

(1R,2S,3S,4R,8R,9R,12R)-8-formyl-4-methyl-13-methylidenetetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadecane-2,4-dicarboxylic acid

Traditional Name

(1R,2S,3S,4R,8R,9R,12R)-8-formyl-4-methyl-13-methylidenetetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadecane-2,4-dicarboxylic acid

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@@]1([H])[C@]2(CCC[C@@]1(C)C(O)=O)C=O

InChI Identifier

InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14-,15-,18-,19-,20+/m1/s1

InChI Key

QQRSSHFHXYSOMF-CXXOJBQZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as c20-gibberellin 6-carboxylic acids. These are c20-gibberellins with a carboxyl group at the 6-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

C20-gibberellin 6-carboxylic acids

Alternative Parents

Substituents

Gibberellane-6-carboxylic acid
Dicarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

dicarboxylic acid (CHEBI:32906 )
aldehyde (CHEBI:32906 )
C20-gibberellin (CHEBI:32906 )
Gibberellins (C11861 )
Gibberellins (LMPR0104170018 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.27 g/L	ALOGPS
logP	2.51	ALOGPS
logP	2.62	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	4.03	ChemAxon
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	91.67 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	89.79 m³·mol⁻¹	ChemAxon
Polarizability	36.25 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

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 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
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		Spectrum

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

Proteins

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Data Source	Reference

Microbial Sources

Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Fungi	Ascomycota	7	Human Feces	Metabolic reconstruction;

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details

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

391668

KEGG Compound ID

C11861

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

443454

PDB ID

Not Available

ChEBI ID

32906

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 Gibberellin A24 (MMDBc0015557)

MOL for #<Metabolite:0x00007f08f8342cb0>

3D MOL for #<Metabolite:0x00007f08f8342cb0>

3D SDF for #<Metabolite:0x00007f08f8342cb0>

3D-SDF for #<Metabolite:0x00007f08f8342cb0>

PDB for #<Metabolite:0x00007f08f8342cb0>

3D PDB for #<Metabolite:0x00007f08f8342cb0>

SMILES for #<Metabolite:0x00007f08f8342cb0>

INCHI for #<Metabolite:0x00007f08f8342cb0>

Structure for #<Metabolite:0x00007f08f8342cb0>

3D Structure for #<Metabolite:0x00007f08f8342cb0>