MiMeDB: Showing metabocard for Melledonol (MMDBc0005636)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 23:10:29 UTC

Update Date

2022-12-15 22:51:43 UTC

Metabolite ID

MMDBc0005636

Metabolite Identification

Common Name

Melledonol

Description

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

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152101102D          

 34 37  0  0  1  0            999 V2000
   -1.2154   -1.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3497    0.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8336   -0.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6532   -0.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2626   -0.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9444    1.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1815    1.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7115   -0.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9182    2.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4330    0.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4584   -0.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3570    1.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5056    0.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1401    1.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2727    0.5424    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8971    0.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2346    0.3132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8090   -0.2789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0928    0.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5497    0.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    0.2826    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6202    1.0426    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9714    0.9812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0938    2.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3099    0.8565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5788    1.6983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6676   -1.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1502   -0.6669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0800    1.7276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667    1.5425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4685    0.7262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1347    1.3558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9273   -0.4524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4690   -0.7739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  0  0  0  0
 11  5  2  0  0  0  0
 12  7  2  0  0  0  0
 12  9  1  0  0  0  0
 13  5  1  0  0  0  0
 13  6  2  0  0  0  0
 14  6  1  0  0  0  0
 15  8  1  0  0  0  0
 16 11  1  0  0  0  0
 16 14  2  0  0  0  0
 18 17  1  0  0  0  0
 19 16  1  0  0  0  0
 20  2  1  0  0  0  0
 20  3  1  0  0  0  0
 20 10  1  0  0  0  0
 20 18  1  0  0  0  0
 21  4  1  6  0  0  0
 21  8  1  0  0  0  0
 21 17  1  0  0  0  0
 22  7  1  0  0  0  0
 22 10  1  0  0  0  0
 22 17  1  0  0  0  0
 23 12  1  0  0  0  0
 23 15  1  0  0  0  0
 23 21  1  0  0  0  0
 24  9  1  0  0  0  0
 25 13  1  0  0  0  0
 26 14  1  0  0  0  0
 18 27  1  6  0  0  0
 28 19  2  0  0  0  0
 22 29  1  6  0  0  0
 23 30  1  6  0  0  0
 15 31  1  1  0  0  0
 31 19  1  0  0  0  0
 15 32  1  6  0  0  0
 17 33  1  1  0  0  0
 18 34  1  1  0  0  0
M  END


  Mrv1652305152101102D          

 34 37  0  0  1  0            999 V2000
   -1.2154   -1.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3497    0.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8336   -0.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6532   -0.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2626   -0.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9444    1.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1815    1.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7115   -0.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9182    2.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4330    0.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4584   -0.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3570    1.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5056    0.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1401    1.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2727    0.5424    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8971    0.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2346    0.3132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8090   -0.2789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0928    0.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5497    0.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    0.2826    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6202    1.0426    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9714    0.9812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0938    2.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3099    0.8565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5788    1.6983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6676   -1.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1502   -0.6669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0800    1.7276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667    1.5425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4685    0.7262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1347    1.3558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9273   -0.4524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4690   -0.7739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  0  0  0  0
 11  5  2  0  0  0  0
 12  7  2  0  0  0  0
 12  9  1  0  0  0  0
 13  5  1  0  0  0  0
 13  6  2  0  0  0  0
 14  6  1  0  0  0  0
 15  8  1  0  0  0  0
 16 11  1  0  0  0  0
 16 14  2  0  0  0  0
 18 17  1  0  0  0  0
 19 16  1  0  0  0  0
 20  2  1  0  0  0  0
 20  3  1  0  0  0  0
 20 10  1  0  0  0  0
 20 18  1  0  0  0  0
 21  4  1  6  0  0  0
 21  8  1  0  0  0  0
 21 17  1  0  0  0  0
 22  7  1  0  0  0  0
 22 10  1  0  0  0  0
 22 17  1  0  0  0  0
 23 12  1  0  0  0  0
 23 15  1  0  0  0  0
 23 21  1  0  0  0  0
 24  9  1  0  0  0  0
 25 13  1  0  0  0  0
 26 14  1  0  0  0  0
 18 27  1  6  0  0  0
 28 19  2  0  0  0  0
 22 29  1  6  0  0  0
 23 30  1  6  0  0  0
 15 31  1  1  0  0  0
 31 19  1  0  0  0  0
 15 32  1  6  0  0  0
 17 33  1  1  0  0  0
 18 34  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0005636

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]1(C[C@]2(C)[C@@]3([H])[C@@]([H])(O)C(C)(C)C[C@]3(O)C=C(CO)[C@]12O)OC(=O)C1=C(O)C=C(O)C=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C23H30O8/c1-11-5-13(25)6-14(26)16(11)19(28)31-15-8-21(4)17-18(27)20(2,3)10-22(17,29)7-12(9-24)23(15,21)30/h5-7,15,17-18,24-27,29-30H,8-10H2,1-4H3/t15-,17-,18-,21-,22-,23+/m1/s1

> <INCHI_KEY>
VWIPRLLXWTUBOM-GLHKQHFESA-N

> <FORMULA>
C23H30O8

> <MOLECULAR_WEIGHT>
434.485

> <EXACT_MASS>
434.194067926

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
44.8903100520121

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
1.5230813373333336

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.553921058379188

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.69751742762821

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7719665684205426

> <JCHEM_POLAR_SURFACE_AREA>
147.68

> <JCHEM_REFRACTIVITY>
111.89749999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,2aS,4aS,7R,7aS,7bR)-2a,4a,7-trihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1H,2H,5H,7H,7aH-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-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      -2.269  -2.031   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.986   0.534   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.023  -1.288   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.953  -0.944   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.224  -0.216   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.630   2.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.939   3.250   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.195  -0.292   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.581   4.497   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.275   1.682   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.722  -0.559   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.400   3.193   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.677   1.256   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.128   2.042   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.376   1.013   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.675   0.570   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.038   0.585   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.110  -0.521   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.173   0.227   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.493   0.158   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.499   0.527   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.758   1.946   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.680   1.832   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.042   4.440   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -6.179   1.599   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.080   3.170   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       6.846  -2.038   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.280  -1.245   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       7.616   3.225   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.551   2.879   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.874   1.356   0.000  0.00  0.00           O+0
HETATM   32  H   UNK     0       2.118   2.531   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0       5.464  -0.844   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       8.342  -1.445   0.000  0.00  0.00           H+0
CONECT    1   11                                                            
CONECT    2   20                                                            
CONECT    3   20                                                            
CONECT    4   21                                                            
CONECT    5   11   13                                                       
CONECT    6   13   14                                                       
CONECT    7   12   22                                                       
CONECT    8   15   21                                                       
CONECT    9   12   24                                                       
CONECT   10   20   22                                                       
CONECT   11    1    5   16                                                  
CONECT   12    7    9   23                                                  
CONECT   13    5    6   25                                                  
CONECT   14    6   16   26                                                  
CONECT   15    8   23   31   32                                             
CONECT   16   11   14   19                                                  
CONECT   17   18   21   22   33                                             
CONECT   18   17   20   27   34                                             
CONECT   19   16   28   31                                                  
CONECT   20    2    3   10   18                                             
CONECT   21    4    8   17   23                                             
CONECT   22    7   10   17   29                                             
CONECT   23   12   15   21   30                                             
CONECT   24    9                                                            
CONECT   25   13                                                            
CONECT   26   14                                                            
CONECT   27   18                                                            
CONECT   28   19                                                            
CONECT   29   22                                                            
CONECT   30   23                                                            
CONECT   31   15   19                                                       
CONECT   32   15                                                            
CONECT   33   17                                                            
CONECT   34   18                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

Synonyms

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

Molecular Formula

C₂₃H₃₀O₈

Average Mass

434.485

Monoisotopic Mass

434.194067926

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

[H][C@]1(C[C@]2(C)[C@@]3([H])[C@@]([H])(O)C(C)(C)C[C@]3(O)C=C(CO)[C@]12O)OC(=O)C1=C(O)C=C(O)C=C1C

InChI Identifier

InChI=1S/C23H30O8/c1-11-5-13(25)6-14(26)16(11)19(28)31-15-8-21(4)17-18(27)20(2,3)10-22(17,29)7-12(9-24)23(15,21)30/h5-7,15,17-18,24-27,29-30H,8-10H2,1-4H3/t15-,17-,18-,21-,22-,23+/m1/s1

InChI Key

VWIPRLLXWTUBOM-GLHKQHFESA-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
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
O-hydroxybenzoic acid ester
Dihydroxybenzoic acid
Benzoate ester
Salicylic acid or derivatives
Benzoic acid or derivatives
M-cresol
Resorcinol
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Toluene
Benzenoid
Monocyclic benzene moiety
Cyclic alcohol
Vinylogous acid
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Cyclobutanol
Carboxylic acid derivative
Polyol
Monocarboxylic acid or derivatives
Primary alcohol
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organooxygen compound
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	0.62 g/L	ALOGPS
logP	0.88	ALOGPS
logP	1.52	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	8.7	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	147.68 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	111.9 m³·mol⁻¹	ChemAxon
Polarizability	44.89 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-23	215.4
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (void)	2025-10-23	103.8
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	303.4
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	427.6
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	483.0
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	165.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	1671.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-23	175.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	292.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	168.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-23	105.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	146.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	122.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (void)	2025-10-23	121.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	261.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	74.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	277.1
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	1230.3
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	719.5

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	Melledonol_TMS_1	CC1=CC(O)=CC(O)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O[Si](C)(C)C)C(C)(C)C[C@]3(O)C=C(CO)[C@]12O	standard non polar	2025-10-23	2476.29
Gas Chromatography	Melledonol_TMS_2	CC1=CC(O)=CC(O)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C(C)(C)C[C@]3(O[Si](C)(C)C)C=C(CO)[C@]12O	standard non polar	2025-10-23	1899.83
Gas Chromatography	Melledonol_TMS_3	CC1=CC(O)=CC(O)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C(C)(C)C[C@]3(O)C=C(CO[Si](C)(C)C)[C@]12O	standard non polar	2025-10-23	1593.29
Gas Chromatography	Melledonol_TMS_4	CC1=CC(O)=CC(O)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C(C)(C)C[C@]3(O)C=C(CO)[C@]12O[Si](C)(C)C	standard non polar	2025-10-23	1884.3
Gas Chromatography	Melledonol_TMS_5	CC1=CC(O)=CC(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C(C)(C)C[C@]3(O)C=C(CO)[C@]12O	standard non polar	2025-10-23	2914.62
Gas Chromatography	Melledonol_TMS_6	CC1=CC(O[Si](C)(C)C)=CC(O)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C(C)(C)C[C@]3(O)C=C(CO)[C@]12O	standard non polar	2025-10-23	1867.9
Gas Chromatography	Melledonol_TMS_7	CC1=CC(O[Si](C)(C)C)=CC(O)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O[Si](C)(C)C)C(C)(C)C[C@]3(O)C=C(CO)[C@]12O	standard non polar	2025-10-23	1766.68
Gas Chromatography	Melledonol_TMS_8	CC1=CC(O)=CC(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O[Si](C)(C)C)C(C)(C)C[C@]3(O)C=C(CO)[C@]12O	standard non polar	2025-10-23	1901.49
Gas Chromatography	Melledonol_TMS_9	CC1=CC(O)=CC(O)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O[Si](C)(C)C)C(C)(C)C[C@]3(O[Si](C)(C)C)C=C(CO)[C@]12O	standard non polar	2025-10-23	1834.19
Gas Chromatography	Melledonol_TMS_10	CC1=CC(O)=CC(O)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O[Si](C)(C)C)C(C)(C)C[C@]3(O)C=C(CO[Si](C)(C)C)[C@]12O	standard non polar	2025-10-23	1637.01
Gas Chromatography	Melledonol_TMS_11	CC1=CC(O)=CC(O)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O[Si](C)(C)C)C(C)(C)C[C@]3(O)C=C(CO)[C@]12O[Si](C)(C)C	standard non polar	2025-10-23	2295.96
Gas Chromatography	Melledonol_TMS_12	CC1=CC(O[Si](C)(C)C)=CC(O)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C(C)(C)C[C@]3(O[Si](C)(C)C)C=C(CO)[C@]12O	standard non polar	2025-10-23	2635.44
Gas Chromatography	Melledonol_TMS_13	CC1=CC(O)=CC(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C(C)(C)C[C@]3(O[Si](C)(C)C)C=C(CO)[C@]12O	standard non polar	2025-10-23	1436.4
Gas Chromatography	Melledonol_TMS_14	CC1=CC(O)=CC(O)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C(C)(C)C[C@]3(O[Si](C)(C)C)C=C(CO[Si](C)(C)C)[C@]12O	standard non polar	2025-10-23	1821.97
Gas Chromatography	Melledonol_TMS_15	CC1=CC(O)=CC(O)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C(C)(C)C[C@]3(O[Si](C)(C)C)C=C(CO)[C@]12O[Si](C)(C)C	standard non polar	2025-10-23	1670.68
Gas Chromatography	Melledonol_TMS_16	CC1=CC(O[Si](C)(C)C)=CC(O)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C(C)(C)C[C@]3(O)C=C(CO[Si](C)(C)C)[C@]12O	standard non polar	2025-10-23	1666.77
Gas Chromatography	Melledonol_TMS_17	CC1=CC(O)=CC(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C(C)(C)C[C@]3(O)C=C(CO[Si](C)(C)C)[C@]12O	standard non polar	2025-10-23	1495.49
Gas Chromatography	Melledonol_TMS_18	CC1=CC(O)=CC(O)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C(C)(C)C[C@]3(O)C=C(CO[Si](C)(C)C)[C@]12O[Si](C)(C)C	standard non polar	2025-10-23	2535.79
Gas Chromatography	Melledonol_TMS_19	CC1=CC(O[Si](C)(C)C)=CC(O)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C(C)(C)C[C@]3(O)C=C(CO)[C@]12O[Si](C)(C)C	standard non polar	2025-10-23	703.77
Gas Chromatography	Melledonol_TMS_20	CC1=CC(O)=CC(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C(C)(C)C[C@]3(O)C=C(CO)[C@]12O[Si](C)(C)C	standard non polar	2025-10-23	2584.26
Gas Chromatography	Melledonol_TMS_21	CC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C(C)(C)C[C@]3(O)C=C(CO)[C@]12O	standard non polar	2025-10-23	1970.55
Gas Chromatography	Melledonol_TMS_22	CC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O[Si](C)(C)C)C(C)(C)C[C@]3(O)C=C(CO)[C@]12O	standard non polar	2025-10-23	2623.97
Gas Chromatography	Melledonol_TMS_23	CC1=CC(O[Si](C)(C)C)=CC(O)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O[Si](C)(C)C)C(C)(C)C[C@]3(O[Si](C)(C)C)C=C(CO)[C@]12O	standard non polar	2025-10-23	2152.92
Gas Chromatography	Melledonol_TMS_24	CC1=CC(O[Si](C)(C)C)=CC(O)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O[Si](C)(C)C)C(C)(C)C[C@]3(O)C=C(CO[Si](C)(C)C)[C@]12O	standard non polar	2025-10-23	1708.63
Gas Chromatography	Melledonol_TMS_25	CC1=CC(O[Si](C)(C)C)=CC(O)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O[Si](C)(C)C)C(C)(C)C[C@]3(O)C=C(CO)[C@]12O[Si](C)(C)C	standard non polar	2025-10-23	2281.05
Gas Chromatography	Melledonol_TMS_26	CC1=CC(O)=CC(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O[Si](C)(C)C)C(C)(C)C[C@]3(O[Si](C)(C)C)C=C(CO)[C@]12O	standard non polar	2025-10-23	948.987
Gas Chromatography	Melledonol_TMS_27	CC1=CC(O)=CC(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O[Si](C)(C)C)C(C)(C)C[C@]3(O)C=C(CO[Si](C)(C)C)[C@]12O	standard non polar	2025-10-23	2832.43
Gas Chromatography	Melledonol_TMS_28	CC1=CC(O)=CC(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O[Si](C)(C)C)C(C)(C)C[C@]3(O)C=C(CO)[C@]12O[Si](C)(C)C	standard non polar	2025-10-23	2700.55
Gas Chromatography	Melledonol_TMS_29	CC1=CC(O)=CC(O)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O[Si](C)(C)C)C(C)(C)C[C@]3(O[Si](C)(C)C)C=C(CO[Si](C)(C)C)[C@]12O	standard non polar	2025-10-23	1151.58
Gas Chromatography	Melledonol_TMS_30	CC1=CC(O)=CC(O)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O[Si](C)(C)C)C(C)(C)C[C@]3(O[Si](C)(C)C)C=C(CO)[C@]12O[Si](C)(C)C	standard non polar	2025-10-23	821.591
Gas Chromatography	Melledonol_TMS_31	CC1=CC(O)=CC(O)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O[Si](C)(C)C)C(C)(C)C[C@]3(O)C=C(CO[Si](C)(C)C)[C@]12O[Si](C)(C)C	standard non polar	2025-10-23	787.778
Gas Chromatography	Melledonol_TMS_32	CC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C(C)(C)C[C@]3(O[Si](C)(C)C)C=C(CO)[C@]12O	standard non polar	2025-10-23	1870.04
Gas Chromatography	Melledonol_TMS_33	CC1=CC(O[Si](C)(C)C)=CC(O)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C(C)(C)C[C@]3(O[Si](C)(C)C)C=C(CO[Si](C)(C)C)[C@]12O	standard non polar	2025-10-23	2383.37
Gas Chromatography	Melledonol_TMS_34	CC1=CC(O[Si](C)(C)C)=CC(O)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C(C)(C)C[C@]3(O[Si](C)(C)C)C=C(CO)[C@]12O[Si](C)(C)C	standard non polar	2025-10-23	1767.72
Gas Chromatography	Melledonol_TMS_35	CC1=CC(O)=CC(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C(C)(C)C[C@]3(O[Si](C)(C)C)C=C(CO[Si](C)(C)C)[C@]12O	standard non polar	2025-10-23	1966.18
Gas Chromatography	Melledonol_TMS_36	CC1=CC(O)=CC(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C(C)(C)C[C@]3(O[Si](C)(C)C)C=C(CO)[C@]12O[Si](C)(C)C	standard non polar	2025-10-23	1591.1
Gas Chromatography	Melledonol_TMS_37	CC1=CC(O)=CC(O)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C(C)(C)C[C@]3(O[Si](C)(C)C)C=C(CO[Si](C)(C)C)[C@]12O[Si](C)(C)C	standard non polar	2025-10-23	1368.22
Gas Chromatography	Melledonol_TMS_38	CC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C(C)(C)C[C@]3(O)C=C(CO[Si](C)(C)C)[C@]12O	standard non polar	2025-10-23	2141.16
Gas Chromatography	Melledonol_TMS_39	CC1=CC(O[Si](C)(C)C)=CC(O)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C(C)(C)C[C@]3(O)C=C(CO[Si](C)(C)C)[C@]12O[Si](C)(C)C	standard non polar	2025-10-23	822.446
Gas Chromatography	Melledonol_TMS_40	CC1=CC(O)=CC(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C(C)(C)C[C@]3(O)C=C(CO[Si](C)(C)C)[C@]12O[Si](C)(C)C	standard non polar	2025-10-23	1347.96
Gas Chromatography	Melledonol_TMS_41	CC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C(C)(C)C[C@]3(O)C=C(CO)[C@]12O[Si](C)(C)C	standard non polar	2025-10-23	1589.28
Gas Chromatography	Melledonol_TMS_42	CC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O[Si](C)(C)C)C(C)(C)C[C@]3(O[Si](C)(C)C)C=C(CO)[C@]12O	standard non polar	2025-10-23	3237.12
Gas Chromatography	Melledonol_TMS_43	CC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O[Si](C)(C)C)C(C)(C)C[C@]3(O)C=C(CO[Si](C)(C)C)[C@]12O	standard non polar	2025-10-23	1486.47
Gas Chromatography	Melledonol_TMS_44	CC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O[Si](C)(C)C)C(C)(C)C[C@]3(O)C=C(CO)[C@]12O[Si](C)(C)C	standard non polar	2025-10-23	1457.46
Gas Chromatography	Melledonol_TMS_45	CC1=CC(O[Si](C)(C)C)=CC(O)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O[Si](C)(C)C)C(C)(C)C[C@]3(O[Si](C)(C)C)C=C(CO[Si](C)(C)C)[C@]12O	standard non polar	2025-10-23	1153.14
Gas Chromatography	Melledonol_TMS_46	CC1=CC(O[Si](C)(C)C)=CC(O)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O[Si](C)(C)C)C(C)(C)C[C@]3(O[Si](C)(C)C)C=C(CO)[C@]12O[Si](C)(C)C	standard non polar	2025-10-23	1583.34
Gas Chromatography	Melledonol_TMS_47	CC1=CC(O[Si](C)(C)C)=CC(O)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O[Si](C)(C)C)C(C)(C)C[C@]3(O)C=C(CO[Si](C)(C)C)[C@]12O[Si](C)(C)C	standard non polar	2025-10-23	1559.04
Gas Chromatography	Melledonol_TMS_48	CC1=CC(O)=CC(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O[Si](C)(C)C)C(C)(C)C[C@]3(O[Si](C)(C)C)C=C(CO[Si](C)(C)C)[C@]12O	standard non polar	2025-10-23	2918.57
Gas Chromatography	Melledonol_TMS_49	CC1=CC(O)=CC(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O[Si](C)(C)C)C(C)(C)C[C@]3(O[Si](C)(C)C)C=C(CO)[C@]12O[Si](C)(C)C	standard non polar	2025-10-23	941.857
Gas Chromatography	Melledonol_TMS_50	CC1=CC(O)=CC(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O[Si](C)(C)C)C(C)(C)C[C@]3(O)C=C(CO[Si](C)(C)C)[C@]12O[Si](C)(C)C	standard non polar	2025-10-23	1751.68
Gas Chromatography	Melledonol_TMS_51	CC1=CC(O)=CC(O)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O[Si](C)(C)C)C(C)(C)C[C@]3(O[Si](C)(C)C)C=C(CO[Si](C)(C)C)[C@]12O[Si](C)(C)C	standard non polar	2025-10-23	3018.54
Gas Chromatography	Melledonol_TMS_52	CC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C(C)(C)C[C@]3(O[Si](C)(C)C)C=C(CO[Si](C)(C)C)[C@]12O	standard non polar	2025-10-23	1217.96
Gas Chromatography	Melledonol_TMS_53	CC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C(C)(C)C[C@]3(O[Si](C)(C)C)C=C(CO)[C@]12O[Si](C)(C)C	standard non polar	2025-10-23	2575.8
Gas Chromatography	Melledonol_TMS_54	CC1=CC(O[Si](C)(C)C)=CC(O)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C(C)(C)C[C@]3(O[Si](C)(C)C)C=C(CO[Si](C)(C)C)[C@]12O[Si](C)(C)C	standard non polar	2025-10-23	3906.86
Gas Chromatography	Melledonol_TMS_55	CC1=CC(O)=CC(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C(C)(C)C[C@]3(O[Si](C)(C)C)C=C(CO[Si](C)(C)C)[C@]12O[Si](C)(C)C	standard non polar	2025-10-23	1962.03
Gas Chromatography	Melledonol_TMS_56	CC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C(C)(C)C[C@]3(O)C=C(CO[Si](C)(C)C)[C@]12O[Si](C)(C)C	standard non polar	2025-10-23	1942.13
Gas Chromatography	Melledonol_TMS_57	CC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O[Si](C)(C)C)C(C)(C)C[C@]3(O[Si](C)(C)C)C=C(CO[Si](C)(C)C)[C@]12O	standard non polar	2025-10-23	1329.88
Gas Chromatography	Melledonol_TMS_58	CC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O[Si](C)(C)C)C(C)(C)C[C@]3(O[Si](C)(C)C)C=C(CO)[C@]12O[Si](C)(C)C	standard non polar	2025-10-23	2029.76
Gas Chromatography	Melledonol_TMS_59	CC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O[Si](C)(C)C)C(C)(C)C[C@]3(O)C=C(CO[Si](C)(C)C)[C@]12O[Si](C)(C)C	standard non polar	2025-10-23	3207.39
Gas Chromatography	Melledonol_TMS_60	CC1=CC(O[Si](C)(C)C)=CC(O)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O[Si](C)(C)C)C(C)(C)C[C@]3(O[Si](C)(C)C)C=C(CO[Si](C)(C)C)[C@]12O[Si](C)(C)C	standard non polar	2025-10-23	345.978
Gas Chromatography	Melledonol_TMS_61	CC1=CC(O)=CC(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O[Si](C)(C)C)C(C)(C)C[C@]3(O[Si](C)(C)C)C=C(CO[Si](C)(C)C)[C@]12O[Si](C)(C)C	standard non polar	2025-10-23	1515.19
Gas Chromatography	Melledonol_TMS_62	CC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C(C)(C)C[C@]3(O[Si](C)(C)C)C=C(CO[Si](C)(C)C)[C@]12O[Si](C)(C)C	standard non polar	2025-10-23	1463.87
Gas Chromatography	Melledonol_TMS_63	CC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O[Si](C)(C)C)C(C)(C)C[C@]3(O[Si](C)(C)C)C=C(CO[Si](C)(C)C)[C@]12O[Si](C)(C)C	standard non polar	2025-10-23	1825.77
Gas Chromatography	Melledonol_TMS_1	CC1=CC(O)=CC(O)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O[Si](C)(C)C)C(C)(C)C[C@]3(O)C=C(CO)[C@]12O	standard polar	2025-10-23	2349.96
Gas Chromatography	Melledonol_TMS_2	CC1=CC(O)=CC(O)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C(C)(C)C[C@]3(O[Si](C)(C)C)C=C(CO)[C@]12O	standard polar	2025-10-23	2197.8
Gas Chromatography	Melledonol_TMS_3	CC1=CC(O)=CC(O)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C(C)(C)C[C@]3(O)C=C(CO[Si](C)(C)C)[C@]12O	standard polar	2025-10-23	2348.79
Gas Chromatography	Melledonol_TMS_4	CC1=CC(O)=CC(O)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C(C)(C)C[C@]3(O)C=C(CO)[C@]12O[Si](C)(C)C	standard polar	2025-10-23	2288.45
Gas Chromatography	Melledonol_TMS_5	CC1=CC(O)=CC(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C(C)(C)C[C@]3(O)C=C(CO)[C@]12O	standard polar	2025-10-23	2546.47
Gas Chromatography	Melledonol_TMS_6	CC1=CC(O[Si](C)(C)C)=CC(O)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C(C)(C)C[C@]3(O)C=C(CO)[C@]12O	standard polar	2025-10-23	2837.2
Gas Chromatography	Melledonol_TMS_7	CC1=CC(O[Si](C)(C)C)=CC(O)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O[Si](C)(C)C)C(C)(C)C[C@]3(O)C=C(CO)[C@]12O	standard polar	2025-10-23	2566.8
Gas Chromatography	Melledonol_TMS_8	CC1=CC(O)=CC(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O[Si](C)(C)C)C(C)(C)C[C@]3(O)C=C(CO)[C@]12O	standard polar	2025-10-23	2663.29
Gas Chromatography	Melledonol_TMS_9	CC1=CC(O)=CC(O)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O[Si](C)(C)C)C(C)(C)C[C@]3(O[Si](C)(C)C)C=C(CO)[C@]12O	standard polar	2025-10-23	1474.57
Gas Chromatography	Melledonol_TMS_10	CC1=CC(O)=CC(O)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O[Si](C)(C)C)C(C)(C)C[C@]3(O)C=C(CO[Si](C)(C)C)[C@]12O	standard polar	2025-10-23	1941.22
Gas Chromatography	Melledonol_TMS_11	CC1=CC(O)=CC(O)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O[Si](C)(C)C)C(C)(C)C[C@]3(O)C=C(CO)[C@]12O[Si](C)(C)C	standard polar	2025-10-23	2606.83
Gas Chromatography	Melledonol_TMS_12	CC1=CC(O[Si](C)(C)C)=CC(O)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C(C)(C)C[C@]3(O[Si](C)(C)C)C=C(CO)[C@]12O	standard polar	2025-10-23	1395.56
Gas Chromatography	Melledonol_TMS_13	CC1=CC(O)=CC(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C(C)(C)C[C@]3(O[Si](C)(C)C)C=C(CO)[C@]12O	standard polar	2025-10-23	2266.24
Gas Chromatography	Melledonol_TMS_14	CC1=CC(O)=CC(O)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C(C)(C)C[C@]3(O[Si](C)(C)C)C=C(CO[Si](C)(C)C)[C@]12O	standard polar	2025-10-23	1220.2
Gas Chromatography	Melledonol_TMS_15	CC1=CC(O)=CC(O)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C(C)(C)C[C@]3(O[Si](C)(C)C)C=C(CO)[C@]12O[Si](C)(C)C	standard polar	2025-10-23	2951.18
Gas Chromatography	Melledonol_TMS_16	CC1=CC(O[Si](C)(C)C)=CC(O)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C(C)(C)C[C@]3(O)C=C(CO[Si](C)(C)C)[C@]12O	standard polar	2025-10-23	2019.18
Gas Chromatography	Melledonol_TMS_17	CC1=CC(O)=CC(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C(C)(C)C[C@]3(O)C=C(CO[Si](C)(C)C)[C@]12O	standard polar	2025-10-23	963.059
Gas Chromatography	Melledonol_TMS_18	CC1=CC(O)=CC(O)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C(C)(C)C[C@]3(O)C=C(CO[Si](C)(C)C)[C@]12O[Si](C)(C)C	standard polar	2025-10-23	2086.17
Gas Chromatography	Melledonol_TMS_19	CC1=CC(O[Si](C)(C)C)=CC(O)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C(C)(C)C[C@]3(O)C=C(CO)[C@]12O[Si](C)(C)C	standard polar	2025-10-23	1813.67
Gas Chromatography	Melledonol_TMS_20	CC1=CC(O)=CC(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C(C)(C)C[C@]3(O)C=C(CO)[C@]12O[Si](C)(C)C	standard polar	2025-10-23	1677.47
Gas Chromatography	Melledonol_TMS_21	CC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C(C)(C)C[C@]3(O)C=C(CO)[C@]12O	standard polar	2025-10-23	1295.92
Gas Chromatography	Melledonol_TMS_22	CC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O[Si](C)(C)C)C(C)(C)C[C@]3(O)C=C(CO)[C@]12O	standard polar	2025-10-23	3199.9
Gas Chromatography	Melledonol_TMS_23	CC1=CC(O[Si](C)(C)C)=CC(O)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O[Si](C)(C)C)C(C)(C)C[C@]3(O[Si](C)(C)C)C=C(CO)[C@]12O	standard polar	2025-10-23	3272.89
Gas Chromatography	Melledonol_TMS_24	CC1=CC(O[Si](C)(C)C)=CC(O)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O[Si](C)(C)C)C(C)(C)C[C@]3(O)C=C(CO[Si](C)(C)C)[C@]12O	standard polar	2025-10-23	1880.04
Gas Chromatography	Melledonol_TMS_25	CC1=CC(O[Si](C)(C)C)=CC(O)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O[Si](C)(C)C)C(C)(C)C[C@]3(O)C=C(CO)[C@]12O[Si](C)(C)C	standard polar	2025-10-23	1256.66
Gas Chromatography	Melledonol_TMS_26	CC1=CC(O)=CC(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O[Si](C)(C)C)C(C)(C)C[C@]3(O[Si](C)(C)C)C=C(CO)[C@]12O	standard polar	2025-10-23	2173.47
Gas Chromatography	Melledonol_TMS_27	CC1=CC(O)=CC(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O[Si](C)(C)C)C(C)(C)C[C@]3(O)C=C(CO[Si](C)(C)C)[C@]12O	standard polar	2025-10-23	2842.56
Gas Chromatography	Melledonol_TMS_28	CC1=CC(O)=CC(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O[Si](C)(C)C)C(C)(C)C[C@]3(O)C=C(CO)[C@]12O[Si](C)(C)C	standard polar	2025-10-23	1398.95
Gas Chromatography	Melledonol_TMS_29	CC1=CC(O)=CC(O)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O[Si](C)(C)C)C(C)(C)C[C@]3(O[Si](C)(C)C)C=C(CO[Si](C)(C)C)[C@]12O	standard polar	2025-10-23	2152.3
Gas Chromatography	Melledonol_TMS_30	CC1=CC(O)=CC(O)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O[Si](C)(C)C)C(C)(C)C[C@]3(O[Si](C)(C)C)C=C(CO)[C@]12O[Si](C)(C)C	standard polar	2025-10-23	3058.27
Gas Chromatography	Melledonol_TMS_31	CC1=CC(O)=CC(O)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O[Si](C)(C)C)C(C)(C)C[C@]3(O)C=C(CO[Si](C)(C)C)[C@]12O[Si](C)(C)C	standard polar	2025-10-23	2005.29
Gas Chromatography	Melledonol_TMS_32	CC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C(C)(C)C[C@]3(O[Si](C)(C)C)C=C(CO)[C@]12O	standard polar	2025-10-23	1749.35
Gas Chromatography	Melledonol_TMS_33	CC1=CC(O[Si](C)(C)C)=CC(O)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C(C)(C)C[C@]3(O[Si](C)(C)C)C=C(CO[Si](C)(C)C)[C@]12O	standard polar	2025-10-23	2263.4
Gas Chromatography	Melledonol_TMS_34	CC1=CC(O[Si](C)(C)C)=CC(O)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C(C)(C)C[C@]3(O[Si](C)(C)C)C=C(CO)[C@]12O[Si](C)(C)C	standard polar	2025-10-23	2313.79
Gas Chromatography	Melledonol_TMS_35	CC1=CC(O)=CC(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C(C)(C)C[C@]3(O[Si](C)(C)C)C=C(CO[Si](C)(C)C)[C@]12O	standard polar	2025-10-23	3019.45
Gas Chromatography	Melledonol_TMS_36	CC1=CC(O)=CC(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C(C)(C)C[C@]3(O[Si](C)(C)C)C=C(CO)[C@]12O[Si](C)(C)C	standard polar	2025-10-23	2532.57
Gas Chromatography	Melledonol_TMS_37	CC1=CC(O)=CC(O)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C(C)(C)C[C@]3(O[Si](C)(C)C)C=C(CO[Si](C)(C)C)[C@]12O[Si](C)(C)C	standard polar	2025-10-23	2043.53
Gas Chromatography	Melledonol_TMS_38	CC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C(C)(C)C[C@]3(O)C=C(CO[Si](C)(C)C)[C@]12O	standard polar	2025-10-23	3033.43
Gas Chromatography	Melledonol_TMS_39	CC1=CC(O[Si](C)(C)C)=CC(O)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C(C)(C)C[C@]3(O)C=C(CO[Si](C)(C)C)[C@]12O[Si](C)(C)C	standard polar	2025-10-23	1409.38
Gas Chromatography	Melledonol_TMS_40	CC1=CC(O)=CC(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C(C)(C)C[C@]3(O)C=C(CO[Si](C)(C)C)[C@]12O[Si](C)(C)C	standard polar	2025-10-23	2019.15
Gas Chromatography	Melledonol_TMS_41	CC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C(C)(C)C[C@]3(O)C=C(CO)[C@]12O[Si](C)(C)C	standard polar	2025-10-23	2111.85
Gas Chromatography	Melledonol_TMS_42	CC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O[Si](C)(C)C)C(C)(C)C[C@]3(O[Si](C)(C)C)C=C(CO)[C@]12O	standard polar	2025-10-23	2370.73
Gas Chromatography	Melledonol_TMS_43	CC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O[Si](C)(C)C)C(C)(C)C[C@]3(O)C=C(CO[Si](C)(C)C)[C@]12O	standard polar	2025-10-23	1872.62
Gas Chromatography	Melledonol_TMS_44	CC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O[Si](C)(C)C)C(C)(C)C[C@]3(O)C=C(CO)[C@]12O[Si](C)(C)C	standard polar	2025-10-23	1808.32
Gas Chromatography	Melledonol_TMS_45	CC1=CC(O[Si](C)(C)C)=CC(O)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O[Si](C)(C)C)C(C)(C)C[C@]3(O[Si](C)(C)C)C=C(CO[Si](C)(C)C)[C@]12O	standard polar	2025-10-23	1633.71
Gas Chromatography	Melledonol_TMS_46	CC1=CC(O[Si](C)(C)C)=CC(O)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O[Si](C)(C)C)C(C)(C)C[C@]3(O[Si](C)(C)C)C=C(CO)[C@]12O[Si](C)(C)C	standard polar	2025-10-23	1295.75
Gas Chromatography	Melledonol_TMS_47	CC1=CC(O[Si](C)(C)C)=CC(O)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O[Si](C)(C)C)C(C)(C)C[C@]3(O)C=C(CO[Si](C)(C)C)[C@]12O[Si](C)(C)C	standard polar	2025-10-23	2322.19
Gas Chromatography	Melledonol_TMS_48	CC1=CC(O)=CC(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O[Si](C)(C)C)C(C)(C)C[C@]3(O[Si](C)(C)C)C=C(CO[Si](C)(C)C)[C@]12O	standard polar	2025-10-23	1666.51
Gas Chromatography	Melledonol_TMS_49	CC1=CC(O)=CC(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O[Si](C)(C)C)C(C)(C)C[C@]3(O[Si](C)(C)C)C=C(CO)[C@]12O[Si](C)(C)C	standard polar	2025-10-23	1765.09
Gas Chromatography	Melledonol_TMS_50	CC1=CC(O)=CC(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O[Si](C)(C)C)C(C)(C)C[C@]3(O)C=C(CO[Si](C)(C)C)[C@]12O[Si](C)(C)C	standard polar	2025-10-23	2547.48
Gas Chromatography	Melledonol_TMS_51	CC1=CC(O)=CC(O)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O[Si](C)(C)C)C(C)(C)C[C@]3(O[Si](C)(C)C)C=C(CO[Si](C)(C)C)[C@]12O[Si](C)(C)C	standard polar	2025-10-23	1188.42
Gas Chromatography	Melledonol_TMS_52	CC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C(C)(C)C[C@]3(O[Si](C)(C)C)C=C(CO[Si](C)(C)C)[C@]12O	standard polar	2025-10-23	1862.43
Gas Chromatography	Melledonol_TMS_53	CC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C(C)(C)C[C@]3(O[Si](C)(C)C)C=C(CO)[C@]12O[Si](C)(C)C	standard polar	2025-10-23	2755.5
Gas Chromatography	Melledonol_TMS_54	CC1=CC(O[Si](C)(C)C)=CC(O)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C(C)(C)C[C@]3(O[Si](C)(C)C)C=C(CO[Si](C)(C)C)[C@]12O[Si](C)(C)C	standard polar	2025-10-23	2893.13
Gas Chromatography	Melledonol_TMS_55	CC1=CC(O)=CC(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C(C)(C)C[C@]3(O[Si](C)(C)C)C=C(CO[Si](C)(C)C)[C@]12O[Si](C)(C)C	standard polar	2025-10-23	1184.04
Gas Chromatography	Melledonol_TMS_56	CC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C(C)(C)C[C@]3(O)C=C(CO[Si](C)(C)C)[C@]12O[Si](C)(C)C	standard polar	2025-10-23	2395.95
Gas Chromatography	Melledonol_TMS_57	CC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O[Si](C)(C)C)C(C)(C)C[C@]3(O[Si](C)(C)C)C=C(CO[Si](C)(C)C)[C@]12O	standard polar	2025-10-23	1958.18
Gas Chromatography	Melledonol_TMS_58	CC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O[Si](C)(C)C)C(C)(C)C[C@]3(O[Si](C)(C)C)C=C(CO)[C@]12O[Si](C)(C)C	standard polar	2025-10-23	2498.11
Gas Chromatography	Melledonol_TMS_59	CC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O[Si](C)(C)C)C(C)(C)C[C@]3(O)C=C(CO[Si](C)(C)C)[C@]12O[Si](C)(C)C	standard polar	2025-10-23	1717.26
Gas Chromatography	Melledonol_TMS_60	CC1=CC(O[Si](C)(C)C)=CC(O)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O[Si](C)(C)C)C(C)(C)C[C@]3(O[Si](C)(C)C)C=C(CO[Si](C)(C)C)[C@]12O[Si](C)(C)C	standard polar	2025-10-23	2159.06
Gas Chromatography	Melledonol_TMS_61	CC1=CC(O)=CC(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O[Si](C)(C)C)C(C)(C)C[C@]3(O[Si](C)(C)C)C=C(CO[Si](C)(C)C)[C@]12O[Si](C)(C)C	standard polar	2025-10-23	3246.09
Gas Chromatography	Melledonol_TMS_62	CC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C(C)(C)C[C@]3(O[Si](C)(C)C)C=C(CO[Si](C)(C)C)[C@]12O[Si](C)(C)C	standard polar	2025-10-23	2711.07
Gas Chromatography	Melledonol_TMS_63	CC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O[Si](C)(C)C)C(C)(C)C[C@]3(O[Si](C)(C)C)C=C(CO[Si](C)(C)C)[C@]12O[Si](C)(C)C	standard polar	2025-10-23	2168.0

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

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

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated 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	Basidiomycota	3	Human feces	Metabolic reconstruction

Exposure Sources

Other Exposures

Source Type	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

78436836

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584478

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

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 Melledonol (MMDBc0005636)

MOL for #<Metabolite:0x00007f9af0d65d48>

3D MOL for #<Metabolite:0x00007f9af0d65d48>

3D SDF for #<Metabolite:0x00007f9af0d65d48>

3D-SDF for #<Metabolite:0x00007f9af0d65d48>

PDB for #<Metabolite:0x00007f9af0d65d48>

3D PDB for #<Metabolite:0x00007f9af0d65d48>

SMILES for #<Metabolite:0x00007f9af0d65d48>

INCHI for #<Metabolite:0x00007f9af0d65d48>

Structure for #<Metabolite:0x00007f9af0d65d48>

3D Structure for #<Metabolite:0x00007f9af0d65d48>