MiMeDB: Showing metabocard for preaustinoid A3 (MMDBc0056262)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:21:03 UTC

Update Date

2022-08-12 20:09:39 UTC

Metabolite ID

MMDBc0056262

Metabolite Identification

Common Name

preaustinoid A3

Description

Preaustinoid A3 belongs to the class of organic compounds known as dihydropyranones. Dihydropyranones are compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond. Based on a literature review a small amount of articles have been published on Preaustinoid A3.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222212D          

 33 36  0  0  1  0            999 V2000
    3.8312    1.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7297    0.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0850   -0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1067   -0.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5109    2.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4742   -0.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0394    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4116   -2.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2078    1.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4089    1.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1675   -0.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9664   -0.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055    1.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6099    0.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0085    0.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8110    0.7387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7855    0.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8922    1.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0766   -0.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9711   -1.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7653   -0.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6107    1.6783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5898   -0.0561    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6710    0.4780    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1876    0.3555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8714   -0.4617    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5844    0.9729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2426    1.7813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5681   -0.8901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7303   -1.6037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0820   -0.0997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3118   -1.7765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5642   -0.0277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  2  0  0  0  0
 12 11  1  0  0  0  0
 14  1  1  0  0  0  0
 15  2  2  0  0  0  0
 16 13  1  0  0  0  0
 16 14  2  0  0  0  0
 17  9  1  0  0  0  0
 21  3  1  0  0  0  0
 21  4  1  0  0  0  0
 22  5  1  1  0  0  0
 22 13  1  0  0  0  0
 22 15  1  0  0  0  0
 22 18  1  0  0  0  0
 23  6  1  1  0  0  0
 23 11  1  0  0  0  0
 23 16  1  0  0  0  0
 24  7  1  6  0  0  0
 24 18  1  0  0  0  0
 24 19  1  0  0  0  0
 25 10  1  6  0  0  0
 25 12  1  0  0  0  0
 25 14  1  0  0  0  0
 25 21  1  0  0  0  0
 26 15  1  0  0  0  0
 26 19  1  0  0  0  0
 26 20  1  1  0  0  0
 26 23  1  0  0  0  0
 27 17  2  0  0  0  0
 28 18  2  0  0  0  0
 29 19  2  0  0  0  0
 30 20  2  0  0  0  0
 24 31  1  1  0  0  0
 32  8  1  0  0  0  0
 32 20  1  0  0  0  0
 33 17  1  0  0  0  0
 33 21  1  0  0  0  0
M  END


  Mrv1652306172222212D          

 33 36  0  0  1  0            999 V2000
    3.8312    1.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7297    0.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0850   -0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1067   -0.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5109    2.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4742   -0.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0394    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4116   -2.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2078    1.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4089    1.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1675   -0.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9664   -0.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055    1.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6099    0.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0085    0.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8110    0.7387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7855    0.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8922    1.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0766   -0.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9711   -1.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7653   -0.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6107    1.6783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5898   -0.0561    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6710    0.4780    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1876    0.3555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8714   -0.4617    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5844    0.9729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2426    1.7813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5681   -0.8901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7303   -1.6037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0820   -0.0997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3118   -1.7765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5642   -0.0277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  2  0  0  0  0
 12 11  1  0  0  0  0
 14  1  1  0  0  0  0
 15  2  2  0  0  0  0
 16 13  1  0  0  0  0
 16 14  2  0  0  0  0
 17  9  1  0  0  0  0
 21  3  1  0  0  0  0
 21  4  1  0  0  0  0
 22  5  1  1  0  0  0
 22 13  1  0  0  0  0
 22 15  1  0  0  0  0
 22 18  1  0  0  0  0
 23  6  1  1  0  0  0
 23 11  1  0  0  0  0
 23 16  1  0  0  0  0
 24  7  1  6  0  0  0
 24 18  1  0  0  0  0
 24 19  1  0  0  0  0
 25 10  1  6  0  0  0
 25 12  1  0  0  0  0
 25 14  1  0  0  0  0
 25 21  1  0  0  0  0
 26 15  1  0  0  0  0
 26 19  1  0  0  0  0
 26 20  1  1  0  0  0
 26 23  1  0  0  0  0
 27 17  2  0  0  0  0
 28 18  2  0  0  0  0
 29 19  2  0  0  0  0
 30 20  2  0  0  0  0
 24 31  1  1  0  0  0
 32  8  1  0  0  0  0
 32 20  1  0  0  0  0
 33 17  1  0  0  0  0
 33 21  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0056262

> <DATABASE_NAME>
MIME

> <SMILES>
COC(=O)[C@@]12C(=C)[C@@](C)(CC3=C(C)[C@@]4(CC[C@]13C)C=CC(=O)OC4(C)C)C(=O)[C@](C)(O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H32O7/c1-14-16-13-22(5)15(2)26(20(30)32-8,19(29)24(7,31)18(22)28)23(16,6)11-12-25(14)10-9-17(27)33-21(25,3)4/h9-10,31H,2,11-13H2,1,3-8H3/t22-,23+,24+,25+,26+/m1/s1

> <INCHI_KEY>
HYHJAMQARBFCBV-RXBPMRIASA-N

> <FORMULA>
C26H32O7

> <MOLECULAR_WEIGHT>
456.535

> <EXACT_MASS>
456.21480337

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
47.16305464411131

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (1'S,2'S,3R,9'R,11'S)-11'-hydroxy-2,2,2',6',9',11'-hexamethyl-13'-methylidene-6,10',12'-trioxo-2,6-dihydrospiro[pyran-3,5'-tricyclo[7.3.1.0^{2,7}]tridecan]-6'-ene-1'-carboxylate

> <JCHEM_LOGP>
3.5995709876666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.481300458688947

> <JCHEM_PKA_STRONGEST_BASIC>
-4.337879179369453

> <JCHEM_POLAR_SURFACE_AREA>
106.97000000000001

> <JCHEM_REFRACTIVITY>
121.18229999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1'S,2'S,3R,9'R,11'S)-11'-hydroxy-2,2,2',6',9',11'-hexamethyl-13'-methylidene-6,10',12'-trioxospiro[pyran-3,5'-tricyclo[7.3.1.0^{2,7}]tridecan]-6'-ene-1'-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0       7.152   3.247   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.095   0.448   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.625  -1.307   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.533  -1.838   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.820   4.662   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.619  -1.630   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.074   1.675   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.635  -4.845   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.721   2.531   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.230   2.147   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.913  -1.204   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.404  -0.820   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.490   2.720   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.739   1.763   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.749   1.196   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.247   1.379   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.800   1.432   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.666   2.376   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.010  -0.449   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.679  -2.391   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.895  -0.436   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.007   3.133   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.834  -0.105   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.253   0.892   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.817   0.664   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.493  -0.862   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      12.291   1.816   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.453   3.325   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.060  -1.662   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.096  -2.994   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.153  -0.186   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.449  -3.316   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      10.387  -0.052   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   15                                                            
CONECT    3   21                                                            
CONECT    4   21                                                            
CONECT    5   22                                                            
CONECT    6   23                                                            
CONECT    7   24                                                            
CONECT    8   32                                                            
CONECT    9   10   17                                                       
CONECT   10    9   25                                                       
CONECT   11   12   23                                                       
CONECT   12   11   25                                                       
CONECT   13   16   22                                                       
CONECT   14    1   16   25                                                  
CONECT   15    2   22   26                                                  
CONECT   16   13   14   23                                                  
CONECT   17    9   27   33                                                  
CONECT   18   22   24   28                                                  
CONECT   19   24   26   29                                                  
CONECT   20   26   30   32                                                  
CONECT   21    3    4   25   33                                             
CONECT   22    5   13   15   18                                             
CONECT   23    6   11   16   26                                             
CONECT   24    7   18   19   31                                             
CONECT   25   10   12   14   21                                             
CONECT   26   15   19   20   23                                             
CONECT   27   17                                                            
CONECT   28   18                                                            
CONECT   29   19                                                            
CONECT   30   20                                                            
CONECT   31   24                                                            
CONECT   32    8   20                                                       
CONECT   33   17   21                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

Synonyms

Not Available

Molecular Formula

C₂₆H₃₂O₇

Average Mass

456.535

Monoisotopic Mass

456.21480337

IUPAC Name

methyl (1'S,2'S,3R,9'R,11'S)-11'-hydroxy-2,2,2',6',9',11'-hexamethyl-13'-methylidene-6,10',12'-trioxo-2,6-dihydrospiro[pyran-3,5'-tricyclo[7.3.1.0^{2,7}]tridecan]-6'-ene-1'-carboxylate

Traditional Name

methyl (1'S,2'S,3R,9'R,11'S)-11'-hydroxy-2,2,2',6',9',11'-hexamethyl-13'-methylidene-6,10',12'-trioxospiro[pyran-3,5'-tricyclo[7.3.1.0^{2,7}]tridecan]-6'-ene-1'-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)[C@@]12C(=C)[C@@](C)(CC3=C(C)[C@@]4(CC[C@]13C)C=CC(=O)OC4(C)C)C(=O)[C@](C)(O)C2=O

InChI Identifier

InChI=1S/C26H32O7/c1-14-16-13-22(5)15(2)26(20(30)32-8,19(29)24(7,31)18(22)28)23(16,6)11-12-25(14)10-9-17(27)33-21(25,3)4/h9-10,31H,2,11-13H2,1,3-8H3/t22-,23+,24+,25+,26+/m1/s1

InChI Key

HYHJAMQARBFCBV-RXBPMRIASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dihydropyranones. Dihydropyranones are compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrans

Sub Class

Pyranones and derivatives

Direct Parent

Dihydropyranones

Alternative Parents

Substituents

Dihydropyranone
Dicarboxylic acid or derivatives
Acyloin
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Tertiary alcohol
Cyclic alcohol
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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
logP	3.6	ChemAxon
pKa (Strongest Acidic)	11.48	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	106.97 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	121.18 m³·mol⁻¹	ChemAxon
Polarizability	47.16 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_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
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View 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

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

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	3

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

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

132274400

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for preaustinoid A3 (MMDBc0056262)

MOL for #<Metabolite:0x00007fdb701e69e8>

3D MOL for #<Metabolite:0x00007fdb701e69e8>

3D SDF for #<Metabolite:0x00007fdb701e69e8>

3D-SDF for #<Metabolite:0x00007fdb701e69e8>

PDB for #<Metabolite:0x00007fdb701e69e8>

3D PDB for #<Metabolite:0x00007fdb701e69e8>

SMILES for #<Metabolite:0x00007fdb701e69e8>

INCHI for #<Metabolite:0x00007fdb701e69e8>

Structure for #<Metabolite:0x00007fdb701e69e8>

3D Structure for #<Metabolite:0x00007fdb701e69e8>