MiMeDB: Showing metabocard for Melleolide D (MMDBc0024621)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 14:26:14 UTC

Update Date

2022-08-31 06:49:50 UTC

Metabolite ID

MMDBc0024621

Metabolite Identification

Common Name

Melleolide D

Description

(2R,2aS,7R,7aS,7bR)-2a,7-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate belongs to the class of organic compounds known as melleolides and analogues. Melleolides and analogues are compounds with a structure characterized by the presence of a 2-hydroxy-4-methoxy-6-methylbenzoic acid derivative linked to a 3,6,6,7b-tetramethyl-cyclobuta[e]indene moiety. Based on a literature review very few articles have been published on (2R,2aS,7R,7aS,7bR)-2a,7-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152116262D          

 36 39  0  0  1  0            999 V2000
   -0.8241   -1.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7863    1.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2702    2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0897    2.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1164    0.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6180    0.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5079    0.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8695    0.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1480    1.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3548   -0.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3853   -0.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0567    0.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935    0.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7036    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7509   -0.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7092    1.2586    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1423    0.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6711    1.4877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1896   -0.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2455    2.0799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3380    0.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9862    1.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8467    1.5184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4079    0.8198    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4326   -1.6579    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7404   -1.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4606    1.4957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1041    2.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2232   -0.3182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8032    0.2585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5551   -0.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0950    1.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2323    0.7891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5712    0.4452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3638    2.2534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055    2.5749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  0  0  0  0
 12  6  1  0  0  0  0
 12  8  1  0  0  0  0
 13  6  2  0  0  0  0
 13 10  1  0  0  0  0
 14  7  2  0  0  0  0
 15  7  1  0  0  0  0
 16  9  1  0  0  0  0
 17 11  2  0  0  0  0
 17 14  1  0  0  0  0
 18 12  1  0  0  0  0
 19 11  1  0  0  0  0
 19 15  2  0  0  0  0
 20 18  1  0  0  0  0
 21 17  1  0  0  0  0
 22  2  1  0  0  0  0
 22  3  1  0  0  0  0
 22  8  1  0  0  0  0
 22 20  1  0  0  0  0
 23  4  1  1  0  0  0
 23  9  1  0  0  0  0
 23 18  1  0  0  0  0
 24 13  1  0  0  0  0
 24 16  1  0  0  0  0
 24 23  1  0  0  0  0
 25 19  1  0  0  0  0
 26 10  1  0  0  0  0
 27 14  1  0  0  0  0
 20 28  1  1  0  0  0
 29 21  2  0  0  0  0
 24 30  1  1  0  0  0
 31  5  1  0  0  0  0
 31 15  1  0  0  0  0
 16 32  1  6  0  0  0
 32 21  1  0  0  0  0
 33 12  1  0  0  0  0
 16 34  1  1  0  0  0
 18 35  1  6  0  0  0
 20 36  1  6  0  0  0
M  END


  Mrv1652305152116262D          

 36 39  0  0  1  0            999 V2000
   -0.8241   -1.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7863    1.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2702    2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0897    2.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1164    0.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6180    0.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5079    0.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8695    0.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1480    1.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3548   -0.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3853   -0.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0567    0.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935    0.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7036    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7509   -0.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7092    1.2586    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1423    0.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6711    1.4877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1896   -0.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2455    2.0799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3380    0.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9862    1.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8467    1.5184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4079    0.8198    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4326   -1.6579    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7404   -1.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4606    1.4957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1041    2.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2232   -0.3182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8032    0.2585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5551   -0.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0950    1.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2323    0.7891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5712    0.4452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3638    2.2534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055    2.5749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  0  0  0  0
 12  6  1  0  0  0  0
 12  8  1  0  0  0  0
 13  6  2  0  0  0  0
 13 10  1  0  0  0  0
 14  7  2  0  0  0  0
 15  7  1  0  0  0  0
 16  9  1  0  0  0  0
 17 11  2  0  0  0  0
 17 14  1  0  0  0  0
 18 12  1  0  0  0  0
 19 11  1  0  0  0  0
 19 15  2  0  0  0  0
 20 18  1  0  0  0  0
 21 17  1  0  0  0  0
 22  2  1  0  0  0  0
 22  3  1  0  0  0  0
 22  8  1  0  0  0  0
 22 20  1  0  0  0  0
 23  4  1  1  0  0  0
 23  9  1  0  0  0  0
 23 18  1  0  0  0  0
 24 13  1  0  0  0  0
 24 16  1  0  0  0  0
 24 23  1  0  0  0  0
 25 19  1  0  0  0  0
 26 10  1  0  0  0  0
 27 14  1  0  0  0  0
 20 28  1  1  0  0  0
 29 21  2  0  0  0  0
 24 30  1  1  0  0  0
 31  5  1  0  0  0  0
 31 15  1  0  0  0  0
 16 32  1  6  0  0  0
 32 21  1  0  0  0  0
 33 12  1  0  0  0  0
 16 34  1  1  0  0  0
 18 35  1  6  0  0  0
 20 36  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0024621

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]1(C[C@]2(C)[C@@]3([H])[C@@]([H])(O)C(C)(C)CC3([H])C=C(CO)[C@]12O)OC(=O)C1=C(C)C(Cl)=C(OC)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H31ClO7/c1-11-17(14(27)7-15(31-5)19(11)25)21(29)32-16-9-23(4)18-12(8-22(2,3)20(18)28)6-13(10-26)24(16,23)30/h6-7,12,16,18,20,26-28,30H,8-10H2,1-5H3/t12?,16-,18-,20-,23-,24+/m1/s1

> <INCHI_KEY>
UMEBHTBMSZKYQM-NKKOJTMQSA-N

> <FORMULA>
C24H31ClO7

> <MOLECULAR_WEIGHT>
466.96

> <EXACT_MASS>
466.175831

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
48.79719118545577

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,2aS,7R,7aS,7bR)-2a,7-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
3.3907631076666664

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.917911414372899

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.32542111921384

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7659471047328115

> <JCHEM_POLAR_SURFACE_AREA>
116.45

> <JCHEM_REFRACTIVITY>
119.75529999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,2aS,7R,7aS,7bR)-2a,7-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1H,2H,4aH,5H,7H,7aH-cyclobuta[e]inden-2-yl 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate

> <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      -1.538  -2.409   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.934   2.828   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.971   4.650   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.901   4.306   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.684   0.291   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.887   0.112   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.681   0.977   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.223   1.680   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.143   3.653   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.529  -1.135   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.586  -1.280   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.706   1.416   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.348   0.169   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.180   1.320   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.135  -0.494   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.324   2.349   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.132   0.192   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.986   2.777   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.087  -1.623   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.058   3.882   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.631   0.535   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.441   3.204   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.447   2.834   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.628   1.530   0.000  0.00  0.00           C+0
HETATM   25 Cl   UNK     0      -4.541  -3.095   0.000  0.00  0.00          Cl+0
HETATM   26  O   UNK     0       3.249  -2.497   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -2.726   2.792   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.794   5.400   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.417  -0.594   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.499   0.483   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -6.636  -0.837   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -0.177   2.006   0.000  0.00  0.00           O+0
HETATM   33  H   UNK     0       4.167   1.473   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.066   0.831   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       4.412   4.206   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       7.290   4.806   0.000  0.00  0.00           H+0
CONECT    1   11                                                            
CONECT    2   22                                                            
CONECT    3   22                                                            
CONECT    4   23                                                            
CONECT    5   31                                                            
CONECT    6   12   13                                                       
CONECT    7   14   15                                                       
CONECT    8   12   22                                                       
CONECT    9   16   23                                                       
CONECT   10   13   26                                                       
CONECT   11    1   17   19                                                  
CONECT   12    6    8   18   33                                             
CONECT   13    6   10   24                                                  
CONECT   14    7   17   27                                                  
CONECT   15    7   19   31                                                  
CONECT   16    9   24   32   34                                             
CONECT   17   11   14   21                                                  
CONECT   18   12   20   23   35                                             
CONECT   19   11   15   25                                                  
CONECT   20   18   22   28   36                                             
CONECT   21   17   29   32                                                  
CONECT   22    2    3    8   20                                             
CONECT   23    4    9   18   24                                             
CONECT   24   13   16   23   30                                             
CONECT   25   19                                                            
CONECT   26   10                                                            
CONECT   27   14                                                            
CONECT   28   20                                                            
CONECT   29   21                                                            
CONECT   30   24                                                            
CONECT   31    5   15                                                       
CONECT   32   16   21                                                       
CONECT   33   12                                                            
CONECT   34   16                                                            
CONECT   35   18                                                            
CONECT   36   20                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

Synonyms

Value	Source
(2R,2AS,7R,7as,7BR)-2a,7-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1H,2H,2ah,4ah,5H,6H,7H,7ah,7BH-cyclobuta[e]inden-2-yl 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoic acid	Generator

Molecular Formula

C₂₄H₃₁ClO₇

Average Mass

466.96

Monoisotopic Mass

466.175831

IUPAC Name

(2R,2aS,7R,7aS,7bR)-2a,7-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate

Traditional Name

(2R,2aS,7R,7aS,7bR)-2a,7-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1H,2H,4aH,5H,7H,7aH-cyclobuta[e]inden-2-yl 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate

CAS Registry Number

Not Available

SMILES

[H][C@]1(C[C@]2(C)[C@@]3([H])[C@@]([H])(O)C(C)(C)CC3([H])C=C(CO)[C@]12O)OC(=O)C1=C(C)C(Cl)=C(OC)C=C1O

InChI Identifier

InChI=1S/C24H31ClO7/c1-11-17(14(27)7-15(31-5)19(11)25)21(29)32-16-9-23(4)18-12(8-22(2,3)20(18)28)6-13(10-26)24(16,23)30/h6-7,12,16,18,20,26-28,30H,8-10H2,1-5H3/t12?,16-,18-,20-,23-,24+/m1/s1

InChI Key

UMEBHTBMSZKYQM-NKKOJTMQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as melleolides and analogues. Melleolides and analogues are compounds with a structure characterized by the presence of a 2-hydroxy-4-methoxy-6-methylbenzoic acid derivative linked to a 3,6,6,7b-tetramethyl-cyclobuta[e]indene moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Melleolides and analogues

Alternative Parents

Substituents

Melleolide-skeleton
O-hydroxybenzoic acid ester
P-methoxybenzoic acid or derivatives
Halobenzoic acid or derivatives
3-halobenzoic acid or derivatives
Salicylic acid or derivatives
Methoxyphenol
Benzoate ester
Benzoic acid or derivatives
Phenoxy compound
Methoxybenzene
Phenol ether
4-chlorophenol
M-cresol
4-halophenol
Benzoyl
Anisole
1-hydroxy-2-unsubstituted benzenoid
Toluene
Phenol
Halobenzene
Chlorobenzene
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Aryl halide
Aryl chloride
Vinylogous acid
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Cyclobutanol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organochloride
Organohalogen compound
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.052 g/L	ALOGPS
logP	2.64	ALOGPS
logP	3.39	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	9.33	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	119.76 m³·mol⁻¹	ChemAxon
Polarizability	48.8 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

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
Eukaryota/Fungi	Basidiomycota	3	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

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

145720607

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 Melleolide D (MMDBc0024621)

MOL for #<Metabolite:0x00007fece7e14b10>

3D MOL for #<Metabolite:0x00007fece7e14b10>

3D SDF for #<Metabolite:0x00007fece7e14b10>

3D-SDF for #<Metabolite:0x00007fece7e14b10>

PDB for #<Metabolite:0x00007fece7e14b10>

3D PDB for #<Metabolite:0x00007fece7e14b10>

SMILES for #<Metabolite:0x00007fece7e14b10>

INCHI for #<Metabolite:0x00007fece7e14b10>

Structure for #<Metabolite:0x00007fece7e14b10>

3D Structure for #<Metabolite:0x00007fece7e14b10>