MiMeDB: Showing metabocard for 20Î±â€methyltetrahymanol (MMDBc0001313)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 19:34:46 UTC

Update Date

2022-08-31 06:17:57 UTC

Metabolite ID

MMDBc0001313

Metabolite Identification

Common Name

20Î±â€methyltetrahymanol

Description

2-methyltetrahymanol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Thus, 2-methyltetrahymanol is considered to be a hopanoid. Based on a literature review a small amount of articles have been published on 2-methyltetrahymanol.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305142121342D          

 38 42  0  0  1  0            999 V2000
   -0.1105   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9337    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6907    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 20  1  1  6  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 23 10  1  0  0  0  0
 24 11  1  0  0  0  0
 25 14  1  0  0  0  0
 26  2  1  0  0  0  0
 26  3  1  0  0  0  0
 26 18  1  0  0  0  0
 26 21  1  0  0  0  0
 27  4  1  0  0  0  0
 27  5  1  0  0  0  0
 27 22  1  0  0  0  0
 27 25  1  0  0  0  0
 28  6  1  1  0  0  0
 28 15  1  0  0  0  0
 28 22  1  0  0  0  0
 28 23  1  0  0  0  0
 29  7  1  6  0  0  0
 29 19  1  0  0  0  0
 29 21  1  0  0  0  0
 29 24  1  0  0  0  0
 30  8  1  1  0  0  0
 30 17  1  0  0  0  0
 30 23  1  0  0  0  0
 31  9  1  6  0  0  0
 31 16  1  0  0  0  0
 31 24  1  0  0  0  0
 31 30  1  0  0  0  0
 25 32  1  1  0  0  0
 20 33  1  1  0  0  0
 21 34  1  1  0  0  0
 22 35  1  6  0  0  0
 23 36  1  6  0  0  0
 24 37  1  1  0  0  0
 25 38  1  6  0  0  0
M  END


  Mrv1652305142121342D          

 38 42  0  0  1  0            999 V2000
   -0.1105   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9337    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6907    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 20  1  1  6  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 23 10  1  0  0  0  0
 24 11  1  0  0  0  0
 25 14  1  0  0  0  0
 26  2  1  0  0  0  0
 26  3  1  0  0  0  0
 26 18  1  0  0  0  0
 26 21  1  0  0  0  0
 27  4  1  0  0  0  0
 27  5  1  0  0  0  0
 27 22  1  0  0  0  0
 27 25  1  0  0  0  0
 28  6  1  1  0  0  0
 28 15  1  0  0  0  0
 28 22  1  0  0  0  0
 28 23  1  0  0  0  0
 29  7  1  6  0  0  0
 29 19  1  0  0  0  0
 29 21  1  0  0  0  0
 29 24  1  0  0  0  0
 30  8  1  1  0  0  0
 30 17  1  0  0  0  0
 30 23  1  0  0  0  0
 31  9  1  6  0  0  0
 31 16  1  0  0  0  0
 31 24  1  0  0  0  0
 31 30  1  0  0  0  0
 25 32  1  1  0  0  0
 20 33  1  1  0  0  0
 21 34  1  1  0  0  0
 22 35  1  6  0  0  0
 23 36  1  6  0  0  0
 24 37  1  1  0  0  0
 25 38  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0001313

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]1(C)CC(C)(C)[C@]2([H])CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CC[C@]([H])(O)C(C)(C)[C@]5([H])CC[C@@]34C)[C@@]2(C)C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H54O/c1-20-18-26(2,3)21-12-16-31(9)24(29(21,7)19-20)11-10-23-28(6)15-14-25(32)27(4,5)22(28)13-17-30(23,31)8/h20-25,32H,10-19H2,1-9H3/t20-,21+,22+,23-,24-,25+,28+,29+,30-,31-/m1/s1

> <INCHI_KEY>
IRUAZLSVSAWHSS-GDKFKXPASA-N

> <FORMULA>
C31H54O

> <MOLECULAR_WEIGHT>
442.772

> <EXACT_MASS>
442.417466359

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
56.73172419393226

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4aR,6aR,6bR,8aS,11R,12aS,12bR,14aR,14bR)-4,4,6a,6b,9,9,11,12a,14b-nonamethyl-docosahydropicen-3-ol

> <ALOGPS_LOGP>
6.74

> <JCHEM_LOGP>
8.095739411999999

> <ALOGPS_LOGS>
-7.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.48943339017772

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351218351362649

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
135.6059

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.65e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4aR,6aR,6bR,8aS,11R,12aS,12bR,14aR,14bR)-4,4,6a,6b,9,9,11,12a,14b-nonamethyl-hexadecahydropicen-3-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 14-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-21         0                                  
HETATM    1  C   UNK     0      -0.206  -1.897   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.883   2.630   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.831   3.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.076   3.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.791   2.630   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.264  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.023   3.635   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM   33  H   UNK     0       1.334  -1.897   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0      10.574   0.770   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       8.264   2.104   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       5.954   0.770   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0      12.884   2.104   0.000  0.00  0.00           H+0
CONECT    1   20                                                            
CONECT    2   26                                                            
CONECT    3   26                                                            
CONECT    4   27                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7   29                                                            
CONECT    8   30                                                            
CONECT    9   31                                                            
CONECT   10   11   23                                                       
CONECT   11   10   24                                                       
CONECT   12   16   21                                                       
CONECT   13   17   22                                                       
CONECT   14   15   25                                                       
CONECT   15   14   28                                                       
CONECT   16   12   31                                                       
CONECT   17   13   30                                                       
CONECT   18   20   26                                                       
CONECT   19   20   29                                                       
CONECT   20    1   18   19   33                                             
CONECT   21   12   26   29   34                                             
CONECT   22   13   27   28   35                                             
CONECT   23   10   28   30   36                                             
CONECT   24   11   29   31   37                                             
CONECT   25   14   27   32   38                                             
CONECT   26    2    3   18   21                                             
CONECT   27    4    5   22   25                                             
CONECT   28    6   15   22   23                                             
CONECT   29    7   19   21   24                                             
CONECT   30    8   17   23   31                                             
CONECT   31    9   16   24   30                                             
CONECT   32   25                                                            
CONECT   33   20                                                            
CONECT   34   21                                                            
CONECT   35   22                                                            
CONECT   36   23                                                            
CONECT   37   24                                                            
CONECT   38   25                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   84    0
END

Synonyms

Value	Source
(2beta,21alpha)-2-Methylgammaceran-21-ol	ChEBI
(2b,21a)-2-Methylgammaceran-21-ol	Generator
(2Β,21α)-2-methylgammaceran-21-ol	Generator

Molecular Formula

C₃₁H₅₄O

Average Mass

442.772

Monoisotopic Mass

442.417466359

IUPAC Name

(3S,4aR,6aR,6bR,8aS,11R,12aS,12bR,14aR,14bR)-4,4,6a,6b,9,9,11,12a,14b-nonamethyl-docosahydropicen-3-ol

Traditional Name

(3S,4aR,6aR,6bR,8aS,11R,12aS,12bR,14aR,14bR)-4,4,6a,6b,9,9,11,12a,14b-nonamethyl-hexadecahydropicen-3-ol

CAS Registry Number

Not Available

SMILES

[H][C@@]1(C)CC(C)(C)[C@]2([H])CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CC[C@]([H])(O)C(C)(C)[C@]5([H])CC[C@@]34C)[C@@]2(C)C1

InChI Identifier

InChI=1S/C31H54O/c1-20-18-26(2,3)21-12-16-31(9)24(29(21,7)19-20)11-10-23-28(6)15-14-25(32)27(4,5)22(28)13-17-30(23,31)8/h20-25,32H,10-19H2,1-9H3/t20-,21+,22+,23-,24-,25+,28+,29+,30-,31-/m1/s1

InChI Key

IRUAZLSVSAWHSS-GDKFKXPASA-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
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	2.6e-05 g/L	ALOGPS
logP	6.74	ALOGPS
logP	8.1	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Acidic)	19.49	ChemAxon
pKa (Strongest Basic)	-0.84	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	0	ChemAxon
Refractivity	135.61 m³·mol⁻¹	ChemAxon
Polarizability	56.73 Å³	ChemAxon
Number of Rings	5	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

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	Proteobacteria	2	Human feces	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

58163551

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101124567

PDB ID

Not Available

ChEBI ID

132463

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 20Î±â€methyltetrahymanol (MMDBc0001313)

MOL for #<Metabolite:0x00007fdb0f3cd790>

3D MOL for #<Metabolite:0x00007fdb0f3cd790>

3D SDF for #<Metabolite:0x00007fdb0f3cd790>

3D-SDF for #<Metabolite:0x00007fdb0f3cd790>

PDB for #<Metabolite:0x00007fdb0f3cd790>

3D PDB for #<Metabolite:0x00007fdb0f3cd790>

SMILES for #<Metabolite:0x00007fdb0f3cd790>

INCHI for #<Metabolite:0x00007fdb0f3cd790>

Structure for #<Metabolite:0x00007fdb0f3cd790>

3D Structure for #<Metabolite:0x00007fdb0f3cd790>

Showing metabocard for 20Î±â€methyltetrahymanol (MMDBc0001313)