MiMeDB: Showing metabocard for Eburicol (MMDBc0017170)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 07:37:48 UTC

Update Date

2022-08-31 06:41:57 UTC

Metabolite ID

MMDBc0017170

Metabolite Identification

Common Name

Eburicol

Description

Eburicol, also known as euphorbol, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a significant number of articles have been published on Eburicol.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152109372D          

 36 39  0  0  1  0            999 V2000
    8.1843   -1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4698   -3.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7553   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119   -3.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6649   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4531   -2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2749   -3.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7569   -2.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1068   -0.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0409   -2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264   -1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2327   -1.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4258   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8112   -1.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0819   -3.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3391   -3.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4679   -3.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0042   -0.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8888   -2.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4698   -2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7553   -1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119   -2.2771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8974   -1.8646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5298   -2.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848   -1.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1708   -2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8911   -3.0578    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6362   -2.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7229   -2.7147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1438   -2.2001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5917   -1.5870    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6981   -3.2293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264   -2.6896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5893   -1.4152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3812   -1.4885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4431   -2.4447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 21  3  2  0  0  0  0
 21 10  1  0  0  0  0
 21 20  1  0  0  0  0
 22  4  1  1  0  0  0
 22 11  1  0  0  0  0
 23 14  1  0  0  0  0
 23 22  1  6  0  0  0
 24 15  1  0  0  0  0
 25 12  1  0  0  0  0
 25 24  2  0  0  0  0
 26 13  1  0  0  0  0
 27 16  1  0  0  0  0
 28  5  1  0  0  0  0
 28  6  1  0  0  0  0
 28 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29  7  1  6  0  0  0
 29 17  1  0  0  0  0
 29 24  1  0  0  0  0
 29 26  1  0  0  0  0
 30  8  1  6  0  0  0
 30 19  1  0  0  0  0
 30 23  1  0  0  0  0
 31  9  1  1  0  0  0
 31 18  1  0  0  0  0
 31 25  1  0  0  0  0
 31 30  1  0  0  0  0
 27 32  1  6  0  0  0
 22 33  1  6  0  0  0
 23 34  1  1  0  0  0
 35 26  1  0  0  0  0
 27 36  1  1  0  0  0
M  END


  Mrv1652305152109372D          

 36 39  0  0  1  0            999 V2000
    8.1843   -1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4698   -3.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7553   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119   -3.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6649   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4531   -2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2749   -3.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7569   -2.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1068   -0.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0409   -2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264   -1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2327   -1.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4258   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8112   -1.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0819   -3.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3391   -3.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4679   -3.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0042   -0.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8888   -2.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4698   -2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7553   -1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119   -2.2771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8974   -1.8646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5298   -2.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848   -1.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1708   -2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8911   -3.0578    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6362   -2.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7229   -2.7147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1438   -2.2001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5917   -1.5870    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6981   -3.2293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264   -2.6896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5893   -1.4152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3812   -1.4885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4431   -2.4447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 21  3  2  0  0  0  0
 21 10  1  0  0  0  0
 21 20  1  0  0  0  0
 22  4  1  1  0  0  0
 22 11  1  0  0  0  0
 23 14  1  0  0  0  0
 23 22  1  6  0  0  0
 24 15  1  0  0  0  0
 25 12  1  0  0  0  0
 25 24  2  0  0  0  0
 26 13  1  0  0  0  0
 27 16  1  0  0  0  0
 28  5  1  0  0  0  0
 28  6  1  0  0  0  0
 28 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29  7  1  6  0  0  0
 29 17  1  0  0  0  0
 29 24  1  0  0  0  0
 29 26  1  0  0  0  0
 30  8  1  6  0  0  0
 30 19  1  0  0  0  0
 30 23  1  0  0  0  0
 31  9  1  1  0  0  0
 31 18  1  0  0  0  0
 31 25  1  0  0  0  0
 31 30  1  0  0  0  0
 27 32  1  6  0  0  0
 22 33  1  6  0  0  0
 23 34  1  1  0  0  0
 35 26  1  0  0  0  0
 27 36  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0017170

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](C)(CCC(=C)C(C)C)[C@@]1([H])CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@]([H])(O)C(C)(C)C1([H])CC3

> <INCHI_IDENTIFIER>
InChI=1S/C31H52O/c1-20(2)21(3)10-11-22(4)23-14-18-31(9)25-12-13-26-28(5,6)27(32)16-17-29(26,7)24(25)15-19-30(23,31)8/h20,22-23,26-27,32H,3,10-19H2,1-2,4-9H3/t22-,23-,26?,27+,29-,30-,31+/m1/s1

> <INCHI_KEY>
XJLZCPIILZRCPS-BGIAOWSUSA-N

> <FORMULA>
C31H52O

> <MOLECULAR_WEIGHT>
440.756

> <EXACT_MASS>
440.401816294

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
56.89187468697067

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol

> <ALOGPS_LOGP>
7.85

> <JCHEM_LOGP>
8.051625287666667

> <ALOGPS_LOGS>
-6.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.553786825962863

> <JCHEM_PKA_STRONGEST_BASIC>
-0.806973642323843

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
138.02079999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.76e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$

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      15.277  -3.481   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.944  -5.791   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.610  -1.941   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.609  -5.791   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.241  -2.704   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.712  -4.029   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.380  -6.212   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.013  -5.137   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.933  -1.717   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.276  -4.251   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.943  -3.481   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.301  -2.138   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.795  -2.458   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.114  -1.949   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.886  -5.892   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.633  -6.852   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.873  -6.532   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.608  -1.629   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.392  -5.572   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.944  -4.251   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.610  -3.481   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.609  -4.251   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.275  -3.481   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.856  -4.747   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.332  -3.283   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.319  -3.923   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.663  -5.708   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.187  -4.243   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.349  -5.067   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.868  -4.107   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.838  -2.962   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.170  -6.028   0.000  0.00  0.00           O+0
HETATM   33  H   UNK     0       9.943  -5.021   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       8.567  -2.642   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.712  -2.779   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.694  -4.563   0.000  0.00  0.00           H+0
CONECT    1   20                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4   22                                                            
CONECT    5   28                                                            
CONECT    6   28                                                            
CONECT    7   29                                                            
CONECT    8   30                                                            
CONECT    9   31                                                            
CONECT   10   11   21                                                       
CONECT   11   10   22                                                       
CONECT   12   13   25                                                       
CONECT   13   12   26                                                       
CONECT   14   18   23                                                       
CONECT   15   19   24                                                       
CONECT   16   17   27                                                       
CONECT   17   16   29                                                       
CONECT   18   14   31                                                       
CONECT   19   15   30                                                       
CONECT   20    1    2   21                                                  
CONECT   21    3   10   20                                                  
CONECT   22    4   11   23   33                                             
CONECT   23   14   22   30   34                                             
CONECT   24   15   25   29                                                  
CONECT   25   12   24   31                                                  
CONECT   26   13   28   29   35                                             
CONECT   27   16   28   32   36                                             
CONECT   28    5    6   26   27                                             
CONECT   29    7   17   24   26                                             
CONECT   30    8   19   23   31                                             
CONECT   31    9   18   25   30                                             
CONECT   32   27                                                            
CONECT   33   22                                                            
CONECT   34   23                                                            
CONECT   35   26                                                            
CONECT   36   27                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

Synonyms

Value	Source
Euphorbol	MeSH
Ebericol	MeSH
24-Methylenelanost-8-en-3 beta-ol	MeSH
Ebericol, (14)C-labeled	MeSH

Molecular Formula

C₃₁H₅₂O

Average Mass

440.756

Monoisotopic Mass

440.401816294

IUPAC Name

(2S,5S,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol

Traditional Name

(2S,5S,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol

CAS Registry Number

Not Available

SMILES

[H][C@@](C)(CCC(=C)C(C)C)[C@@]1([H])CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@]([H])(O)C(C)(C)C1([H])CC3

InChI Identifier

InChI=1S/C31H52O/c1-20(2)21(3)10-11-22(4)23-14-18-31(9)25-12-13-26-28(5,6)27(32)16-17-29(26,7)24(25)15-19-30(23,31)8/h20,22-23,26-27,32H,3,10-19H2,1-2,4-9H3/t22-,23-,26?,27+,29-,30-,31+/m1/s1

InChI Key

XJLZCPIILZRCPS-BGIAOWSUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
14-alpha-methylsteroid
3-beta-hydroxysteroid
Hydroxysteroid
3-hydroxysteroid
Steroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00028 g/L	ALOGPS
logP	7.85	ALOGPS
logP	8.05	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	19.55	ChemAxon
pKa (Strongest Basic)	-0.81	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	138.02 m³·mol⁻¹	ChemAxon
Polarizability	56.89 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	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

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	5
Eukaryota/Fungi	Basidiomycota	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

C00023805

Chemspider ID

58674

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Eburicol

METLIN ID

Not Available

PubChem Compound

65172

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 Eburicol (MMDBc0017170)

MOL for #<Metabolite:0x00007fdb7086a0f8>

3D MOL for #<Metabolite:0x00007fdb7086a0f8>

3D SDF for #<Metabolite:0x00007fdb7086a0f8>

3D-SDF for #<Metabolite:0x00007fdb7086a0f8>

PDB for #<Metabolite:0x00007fdb7086a0f8>

3D PDB for #<Metabolite:0x00007fdb7086a0f8>

SMILES for #<Metabolite:0x00007fdb7086a0f8>

INCHI for #<Metabolite:0x00007fdb7086a0f8>

Structure for #<Metabolite:0x00007fdb7086a0f8>

3D Structure for #<Metabolite:0x00007fdb7086a0f8>