MiMeDB: Showing metabocard for (4E)-methyl 13-((16-(furan-3-yl) ethyl)-octahydro-7- hydroxy-4-((E)-23-methylbut-21-enyl)-2H-chromen-6-yl)-4- methylpent-4-enoate (MMDBc0023538)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 13:30:59 UTC

Update Date

2022-08-31 06:48:37 UTC

Metabolite ID

MMDBc0023538

Metabolite Identification

Common Name

(4E)-methyl 13-((16-(furan-3-yl) ethyl)-octahydro-7- hydroxy-4-((E)-23-methylbut-21-enyl)-2H-chromen-6-yl)-4- methylpent-4-enoate

Description

(4E)-methyl 13-((16-(furan-3-yl) ethyl)-octahydro-7- hydroxy-4-((E)-23-methylbut-21-enyl)-2H-chromen-6-yl)-4- methylpent-4-enoate belongs to the class of organic compounds known as iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open (4E)-methyl 13-((16-(furan-3-yl) ethyl)-octahydro-7- hydroxy-4-((E)-23-methylbut-21-enyl)-2H-chromen-6-yl)-4- methylpent-4-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152115302D          

 35 37  0  0  0  0            999 V2000
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0202   -0.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681   -1.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
   -1.6077   -0.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8007   -0.4170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  5  2  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 18  7  1  0  0  0  0
 19  3  1  0  0  0  0
 19  8  1  0  0  0  0
 19 14  2  0  0  0  0
 20  9  1  0  0  0  0
 20 17  1  0  0  0  0
 21 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22  6  2  0  0  0  0
 22 10  1  0  0  0  0
 23 11  1  0  0  0  0
 23 20  1  0  0  0  0
 24 15  1  0  0  0  0
 24 23  1  0  0  0  0
 25 16  1  0  0  0  0
 25 21  1  0  0  0  0
 26 16  1  0  0  0  0
 26 24  1  0  0  0  0
 27 12  1  0  0  0  0
 28 25  1  0  0  0  0
 29 27  2  0  0  0  0
 30  4  1  0  0  0  0
 30 27  1  0  0  0  0
 31 13  1  0  0  0  0
 31 22  1  0  0  0  0
 32 17  1  0  0  0  0
 32 26  1  0  0  0  0
 33  7  1  0  0  0  0
 34 11  1  0  0  0  0
 35 14  1  0  0  0  0
M  END


  Mrv1652305152115302D          

 35 37  0  0  0  0            999 V2000
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0202   -0.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681   -1.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
   -1.6077   -0.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8007   -0.4170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  5  2  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 18  7  1  0  0  0  0
 19  3  1  0  0  0  0
 19  8  1  0  0  0  0
 19 14  2  0  0  0  0
 20  9  1  0  0  0  0
 20 17  1  0  0  0  0
 21 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22  6  2  0  0  0  0
 22 10  1  0  0  0  0
 23 11  1  0  0  0  0
 23 20  1  0  0  0  0
 24 15  1  0  0  0  0
 24 23  1  0  0  0  0
 25 16  1  0  0  0  0
 25 21  1  0  0  0  0
 26 16  1  0  0  0  0
 26 24  1  0  0  0  0
 27 12  1  0  0  0  0
 28 25  1  0  0  0  0
 29 27  2  0  0  0  0
 30  4  1  0  0  0  0
 30 27  1  0  0  0  0
 31 13  1  0  0  0  0
 31 22  1  0  0  0  0
 32 17  1  0  0  0  0
 32 26  1  0  0  0  0
 33  7  1  0  0  0  0
 34 11  1  0  0  0  0
 35 14  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0023538

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(C(C)C)=C(\[H])C1C(CCC2=CC=CO2)COC2CC(O)C(CC12)C(\[H])=C(/C)CCC(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C27H40O5/c1-18(2)7-11-23-20(9-10-22-6-5-13-31-22)17-32-26-16-25(28)21(15-24(23)26)14-19(3)8-12-27(29)30-4/h5-7,11,13-14,18,20-21,23-26,28H,8-10,12,15-17H2,1-4H3/b11-7+,19-14+

> <INCHI_KEY>
VKEAXIMFNWQZFA-YWLWZHKSSA-N

> <FORMULA>
C27H40O5

> <MOLECULAR_WEIGHT>
444.612

> <EXACT_MASS>
444.287574388

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
52.773642502588174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (4E)-5-{3-[2-(furan-2-yl)ethyl]-7-hydroxy-4-[(1E)-3-methylbut-1-en-1-yl]-octahydro-2H-1-benzopyran-6-yl}-4-methylpent-4-enoate

> <ALOGPS_LOGP>
4.66

> <JCHEM_LOGP>
4.488731278333334

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.810482010404744

> <JCHEM_PKA_STRONGEST_BASIC>
-2.789238574497878

> <JCHEM_POLAR_SURFACE_AREA>
68.9

> <JCHEM_REFRACTIVITY>
128.0326

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.95e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (4E)-5-{3-[2-(furan-2-yl)ethyl]-7-hydroxy-4-[(1E)-3-methylbut-1-en-1-yl]-octahydro-2H-1-benzopyran-6-yl}-4-methylpent-4-enoate

> <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       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.771  -1.792   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.741  -2.936   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.001  -0.458   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      10.669   6.160   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -1.495  -0.778   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -0.000   1.540   0.000  0.00  0.00           O+0
HETATM   33  H   UNK     0       5.335   1.540   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       4.001  -2.310   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       5.335   6.160   0.000  0.00  0.00           H+0
CONECT    1   18                                                            
CONECT    2   18                                                            
CONECT    3   19                                                            
CONECT    4   30                                                            
CONECT    5    6   13                                                       
CONECT    6    5   22                                                       
CONECT    7   11   18   33                                                  
CONECT    8   12   19                                                       
CONECT    9   10   20                                                       
CONECT   10    9   22                                                       
CONECT   11    7   23   34                                                  
CONECT   12    8   27                                                       
CONECT   13    5   31                                                       
CONECT   14   19   21   35                                                  
CONECT   15   21   24                                                       
CONECT   16   25   26                                                       
CONECT   17   20   32                                                       
CONECT   18    1    2    7                                                  
CONECT   19    3    8   14                                                  
CONECT   20    9   17   23                                                  
CONECT   21   14   15   25                                                  
CONECT   22    6   10   31                                                  
CONECT   23   11   20   24                                                  
CONECT   24   15   23   26                                                  
CONECT   25   16   21   28                                                  
CONECT   26   16   24   32                                                  
CONECT   27   12   29   30                                                  
CONECT   28   25                                                            
CONECT   29   27                                                            
CONECT   30    4   27                                                       
CONECT   31   13   22                                                       
CONECT   32   17   26                                                       
CONECT   33    7                                                            
CONECT   34   11                                                            
CONECT   35   14                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   74    0
END

Synonyms

Value	Source
(4E)-Methyl 13-((16-(furan-3-yl) ethyl)-octahydro-7- hydroxy-4-((e)-23-methylbut-21-enyl)-2H-chromen-6-yl)-4- methylpent-4-enoic acid	Generator

Molecular Formula

C₂₇H₄₀O₅

Average Mass

444.612

Monoisotopic Mass

444.287574388

IUPAC Name

methyl (4E)-5-{3-[2-(furan-2-yl)ethyl]-7-hydroxy-4-[(1E)-3-methylbut-1-en-1-yl]-octahydro-2H-1-benzopyran-6-yl}-4-methylpent-4-enoate

Traditional Name

methyl (4E)-5-{3-[2-(furan-2-yl)ethyl]-7-hydroxy-4-[(1E)-3-methylbut-1-en-1-yl]-octahydro-2H-1-benzopyran-6-yl}-4-methylpent-4-enoate

CAS Registry Number

Not Available

SMILES

[H]\C(C(C)C)=C(\[H])C1C(CCC2=CC=CO2)COC2CC(O)C(CC12)C(\[H])=C(/C)CCC(=O)OC

InChI Identifier

InChI=1S/C27H40O5/c1-18(2)7-11-23-20(9-10-22-6-5-13-31-22)17-32-26-16-25(28)21(15-24(23)26)14-19(3)8-12-27(29)30-4/h5-7,11,13-14,18,20-21,23-26,28H,8-10,12,15-17H2,1-4H3/b11-7+,19-14+

InChI Key

VKEAXIMFNWQZFA-YWLWZHKSSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Iridoids and derivatives

Alternative Parents

Substituents

Secoiridoid-skeleton
Bicyclic monoterpenoid
Benzopyran
Aromatic monoterpenoid
Fatty acid methyl ester
Fatty acid ester
Fatty acyl
Oxane
Heteroaromatic compound
Methyl ester
Furan
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	0.007 g/L	ALOGPS
logP	4.66	ALOGPS
logP	4.49	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	14.81	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	68.9 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	128.03 m³·mol⁻¹	ChemAxon
Polarizability	52.77 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

63002624

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139590858

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 (4E)-methyl 13-((16-(furan-3-yl) ethyl)-octahydro-7- hydroxy-4-((E)-23-methylbut-21-enyl)-2H-chromen-6-yl)-4- methylpent-4-enoate (MMDBc0023538)

MOL for #<Metabolite:0x00007f47057d8c70>

3D MOL for #<Metabolite:0x00007f47057d8c70>

3D SDF for #<Metabolite:0x00007f47057d8c70>

3D-SDF for #<Metabolite:0x00007f47057d8c70>

PDB for #<Metabolite:0x00007f47057d8c70>

3D PDB for #<Metabolite:0x00007f47057d8c70>

SMILES for #<Metabolite:0x00007f47057d8c70>

INCHI for #<Metabolite:0x00007f47057d8c70>

Structure for #<Metabolite:0x00007f47057d8c70>

3D Structure for #<Metabolite:0x00007f47057d8c70>