MiMeDB: Showing metabocard for Methyl 11-(4-((E)-15-(17-(furan-2-yl) ethyl)-28-hydroxy-24- methylhept-22-en-14-yl)-5,6,7,8,9,10,-octahydronaphthalen-7-yl) propanoate (MMDBc0023539)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 13:31:02 UTC

Update Date

2022-08-31 06:48:38 UTC

Metabolite ID

MMDBc0023539

Metabolite Identification

Common Name

Methyl 11-(4-((E)-15-(17-(furan-2-yl) ethyl)-28-hydroxy-24- methylhept-22-en-14-yl)-5,6,7,8,9,10,-octahydronaphthalen-7-yl) propanoate

Description

Methyl 11-(4-((E)-15-(17-(furan-2-yl) ethyl)-28-hydroxy-24- methylhept-22-en-14-yl)-5,6,7,8,9,10,-octahydronaphthalen-7-yl) propanoate belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Methyl 11-(4-((E)-15-(17-(furan-2-yl) ethyl)-28-hydroxy-24- methylhept-22-en-14-yl)-5,6,7,8,9,10,-octahydronaphthalen-7-yl) propanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152115312D          

 34 36  0  0  0  0            999 V2000
   -8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0379   -0.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2309    0.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 C   0  0  0  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
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4504    0.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    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
   -5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8984    1.1606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  9  7  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14  6  2  0  0  0  0
 15  8  1  0  0  0  0
 16  4  2  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20  6  1  0  0  0  0
 21  7  1  0  0  0  0
 21  8  1  0  0  0  0
 21 17  2  0  0  0  0
 22  9  1  0  0  0  0
 22 10  1  0  0  0  0
 23 11  1  0  0  0  0
 23 18  1  0  0  0  0
 24 12  1  0  0  0  0
 24 19  1  0  0  0  0
 25 17  1  0  0  0  0
 25 18  1  0  0  0  0
 25 22  1  0  0  0  0
 26  5  2  0  0  0  0
 26 13  1  0  0  0  0
 27 14  1  0  0  0  0
 27 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 15  1  0  0  0  0
 29 19  1  0  0  0  0
 30 28  2  0  0  0  0
 31  3  1  0  0  0  0
 31 28  1  0  0  0  0
 32 16  1  0  0  0  0
 32 26  1  0  0  0  0
 33  6  1  0  0  0  0
 34 14  1  0  0  0  0
M  END


  Mrv1652305152115312D          

 34 36  0  0  0  0            999 V2000
   -8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0379   -0.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2309    0.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 C   0  0  0  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
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4504    0.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    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
   -5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8984    1.1606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  9  7  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14  6  2  0  0  0  0
 15  8  1  0  0  0  0
 16  4  2  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20  6  1  0  0  0  0
 21  7  1  0  0  0  0
 21  8  1  0  0  0  0
 21 17  2  0  0  0  0
 22  9  1  0  0  0  0
 22 10  1  0  0  0  0
 23 11  1  0  0  0  0
 23 18  1  0  0  0  0
 24 12  1  0  0  0  0
 24 19  1  0  0  0  0
 25 17  1  0  0  0  0
 25 18  1  0  0  0  0
 25 22  1  0  0  0  0
 26  5  2  0  0  0  0
 26 13  1  0  0  0  0
 27 14  1  0  0  0  0
 27 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 15  1  0  0  0  0
 29 19  1  0  0  0  0
 30 28  2  0  0  0  0
 31  3  1  0  0  0  0
 31 28  1  0  0  0  0
 32 16  1  0  0  0  0
 32 26  1  0  0  0  0
 33  6  1  0  0  0  0
 34 14  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0023539

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(C(C)C)=C(\[H])C(C(CO)CCC1=CC=CO1)C1CCC2CCC(CCC(=O)OC)=CC2C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H42O4/c1-20(2)6-14-27(24(19-29)12-13-26-5-4-16-32-26)23-11-10-22-9-7-21(17-25(22)18-23)8-15-28(30)31-3/h4-6,14,16-17,20,22-25,27,29H,7-13,15,18-19H2,1-3H3/b14-6+

> <INCHI_KEY>
ZADAPTFWNJCMNL-MKMNVTDBSA-N

> <FORMULA>
C28H42O4

> <MOLECULAR_WEIGHT>
442.64

> <EXACT_MASS>
442.308309832

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
53.90948438437884

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 3-{7-[(4E)-2-[2-(furan-2-yl)ethyl]-1-hydroxy-6-methylhept-4-en-3-yl]-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl}propanoate

> <ALOGPS_LOGP>
5.79

> <JCHEM_LOGP>
5.840644499666666

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.451655189331586

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6012460201863643

> <JCHEM_POLAR_SURFACE_AREA>
59.67

> <JCHEM_REFRACTIVITY>
131.14770000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-{7-[(4E)-2-[2-(furan-2-yl)ethyl]-1-hydroxy-6-methylhept-4-en-3-yl]-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl}propanoate

> <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     -16.004   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -14.670   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -15.004  -0.312   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -13.498   0.008   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -13.337   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.336   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -12.003   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -12.003   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -15.774   1.022   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -14.670   6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -13.337   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -10.669   6.160   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0     -14.744   2.166   0.000  0.00  0.00           O+0
HETATM   33  H   UNK     0     -13.337   4.620   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0     -12.003   8.470   0.000  0.00  0.00           H+0
CONECT    1   20                                                            
CONECT    2   20                                                            
CONECT    3   31                                                            
CONECT    4    5   16                                                       
CONECT    5    4   26                                                       
CONECT    6   14   20   33                                                  
CONECT    7    9   21                                                       
CONECT    8   15   21                                                       
CONECT    9    7   22                                                       
CONECT   10   11   22                                                       
CONECT   11   10   23                                                       
CONECT   12   13   24                                                       
CONECT   13   12   26                                                       
CONECT   14    6   27   34                                                  
CONECT   15    8   28                                                       
CONECT   16    4   32                                                       
CONECT   17   21   25                                                       
CONECT   18   23   25                                                       
CONECT   19   24   29                                                       
CONECT   20    1    2    6                                                  
CONECT   21    7    8   17                                                  
CONECT   22    9   10   25                                                  
CONECT   23   11   18   27                                                  
CONECT   24   12   19   27                                                  
CONECT   25   17   18   22                                                  
CONECT   26    5   13   32                                                  
CONECT   27   14   23   24                                                  
CONECT   28   15   30   31                                                  
CONECT   29   19                                                            
CONECT   30   28                                                            
CONECT   31    3   28                                                       
CONECT   32   16   26                                                       
CONECT   33    6                                                            
CONECT   34   14                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

Synonyms

Value	Source
Methyl 11-(4-((e)-15-(17-(furan-2-yl) ethyl)-28-hydroxy-24- methylhept-22-en-14-yl)-5,6,7,8,9,10,-octahydronaphthalen-7-yl) propanoic acid	Generator

Molecular Formula

C₂₈H₄₂O₄

Average Mass

442.64

Monoisotopic Mass

442.308309832

IUPAC Name

methyl 3-{7-[(4E)-2-[2-(furan-2-yl)ethyl]-1-hydroxy-6-methylhept-4-en-3-yl]-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl}propanoate

Traditional Name

methyl 3-{7-[(4E)-2-[2-(furan-2-yl)ethyl]-1-hydroxy-6-methylhept-4-en-3-yl]-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl}propanoate

CAS Registry Number

Not Available

SMILES

[H]\C(C(C)C)=C(\[H])C(C(CO)CCC1=CC=CO1)C1CCC2CCC(CCC(=O)OC)=CC2C1

InChI Identifier

InChI=1S/C28H42O4/c1-20(2)6-14-27(24(19-29)12-13-26-5-4-16-32-26)23-11-10-22-9-7-21(17-25(22)18-23)8-15-28(30)31-3/h4-6,14,16-17,20,22-25,27,29H,7-13,15,18-19H2,1-3H3/b14-6+

InChI Key

ZADAPTFWNJCMNL-MKMNVTDBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Fatty alcohol
Fatty acid ester
Fatty acyl
Heteroaromatic compound
Methyl ester
Furan
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
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	0.0036 g/L	ALOGPS
logP	5.79	ALOGPS
logP	5.84	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	15.45	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	59.67 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	131.15 m³·mol⁻¹	ChemAxon
Polarizability	53.91 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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	2	Human ; Human feces	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	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

63002625

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139590859

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 Methyl 11-(4-((E)-15-(17-(furan-2-yl) ethyl)-28-hydroxy-24- methylhept-22-en-14-yl)-5,6,7,8,9,10,-octahydronaphthalen-7-yl) propanoate (MMDBc0023539)

MOL for #<Metabolite:0x00007f469866ed98>

3D MOL for #<Metabolite:0x00007f469866ed98>

3D SDF for #<Metabolite:0x00007f469866ed98>

3D-SDF for #<Metabolite:0x00007f469866ed98>

PDB for #<Metabolite:0x00007f469866ed98>

3D PDB for #<Metabolite:0x00007f469866ed98>

SMILES for #<Metabolite:0x00007f469866ed98>

INCHI for #<Metabolite:0x00007f469866ed98>

Structure for #<Metabolite:0x00007f469866ed98>

3D Structure for #<Metabolite:0x00007f469866ed98>