MiMeDB: Showing metabocard for 5'-O-methylmelledonal (MMDBc0010712)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 02:47:42 UTC

Update Date

2025-10-07 16:05:47 UTC

Metabolite ID

MMDBc0010712

Metabolite Identification

Common Name

5'-O-methylmelledonal

Description

5'-O-methylmelledonal is a methylated derivative of melledonal, belonging to the class of organic compounds known as methyl ethers. There is limited literature available on this metabolite, indicating a need for further research to fully understand its biological significance and potential applications.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152104472D          

 35 38  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
   -3.8712    0.2519    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  2  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
   -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
   -3.3099    0.8565    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
 12  1  1  0  0  0  0
 12  6  2  0  0  0  0
 13  8  2  0  0  0  0
 13 10  1  0  0  0  0
 14  6  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 12  1  0  0  0  0
 17 15  2  0  0  0  0
 19 18  1  0  0  0  0
 20 17  1  0  0  0  0
 21  2  1  0  0  0  0
 21  3  1  0  0  0  0
 21 11  1  0  0  0  0
 21 19  1  0  0  0  0
 22  4  1  6  0  0  0
 22  9  1  0  0  0  0
 22 18  1  0  0  0  0
 23  8  1  0  0  0  0
 23 11  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 22  1  0  0  0  0
 25 10  2  0  0  0  0
 26 15  1  0  0  0  0
 19 27  1  6  0  0  0
 28 20  2  0  0  0  0
 23 29  1  1  0  0  0
 24 30  1  6  0  0  0
 31  5  1  0  0  0  0
 31 14  1  0  0  0  0
 16 32  1  1  0  0  0
 32 20  1  0  0  0  0
 16 33  1  6  0  0  0
 18 34  1  1  0  0  0
 19 35  1  1  0  0  0
M  END


  Mrv1652305152104472D          

 35 38  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
   -3.8712    0.2519    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  2  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
   -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
   -3.3099    0.8565    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
 12  1  1  0  0  0  0
 12  6  2  0  0  0  0
 13  8  2  0  0  0  0
 13 10  1  0  0  0  0
 14  6  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 12  1  0  0  0  0
 17 15  2  0  0  0  0
 19 18  1  0  0  0  0
 20 17  1  0  0  0  0
 21  2  1  0  0  0  0
 21  3  1  0  0  0  0
 21 11  1  0  0  0  0
 21 19  1  0  0  0  0
 22  4  1  6  0  0  0
 22  9  1  0  0  0  0
 22 18  1  0  0  0  0
 23  8  1  0  0  0  0
 23 11  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 22  1  0  0  0  0
 25 10  2  0  0  0  0
 26 15  1  0  0  0  0
 19 27  1  6  0  0  0
 28 20  2  0  0  0  0
 23 29  1  1  0  0  0
 24 30  1  6  0  0  0
 31  5  1  0  0  0  0
 31 14  1  0  0  0  0
 16 32  1  1  0  0  0
 32 20  1  0  0  0  0
 16 33  1  6  0  0  0
 18 34  1  1  0  0  0
 19 35  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0010712

> <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(C=O)[C@]12O)OC(=O)C1=C(O)C=C(OC)C=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C24H30O8/c1-12-6-14(31-5)7-15(26)17(12)20(28)32-16-9-22(4)18-19(27)21(2,3)11-23(18,29)8-13(10-25)24(16,22)30/h6-8,10,16,18-19,26-27,29-30H,9,11H2,1-5H3/t16-,18-,19-,22-,23+,24+/m1/s1

> <INCHI_KEY>
PETDNGRBYPTDNI-QSNWBFGMSA-N

> <FORMULA>
C24H30O8

> <MOLECULAR_WEIGHT>
446.496

> <EXACT_MASS>
446.194067926

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
45.98623637307254

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
1.9828228966666668

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.740594418512252

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.762718860082378

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0722485964669746

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
115.39689999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,2aS,4aR,7R,7aS,7bR)-3-formyl-2a,4a,7-trihydroxy-6,6,7b-trimethyl-1H,2H,5H,7H,7aH-cyclobuta[e]inden-2-yl 2-hydroxy-4-methoxy-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      -7.226   0.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.224  -0.216   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.630   2.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.939   3.250   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.195  -0.292   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.581   4.497   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.275   1.682   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.722  -0.559   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.400   3.193   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.677   1.256   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.128   2.042   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.376   1.013   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.675   0.570   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.038   0.585   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.110  -0.521   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.173   0.227   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.493   0.158   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.499   0.527   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.758   1.946   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.680   1.832   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.042   4.440   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      -6.179   1.599   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.874   1.356   0.000  0.00  0.00           O+0
HETATM   33  H   UNK     0       2.118   2.531   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       5.464  -0.844   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       8.342  -1.445   0.000  0.00  0.00           H+0
CONECT    1   12                                                            
CONECT    2   21                                                            
CONECT    3   21                                                            
CONECT    4   22                                                            
CONECT    5   31                                                            
CONECT    6   12   14                                                       
CONECT    7   14   15                                                       
CONECT    8   13   23                                                       
CONECT    9   16   22                                                       
CONECT   10   13   25                                                       
CONECT   11   21   23                                                       
CONECT   12    1    6   17                                                  
CONECT   13    8   10   24                                                  
CONECT   14    6    7   31                                                  
CONECT   15    7   17   26                                                  
CONECT   16    9   24   32   33                                             
CONECT   17   12   15   20                                                  
CONECT   18   19   22   23   34                                             
CONECT   19   18   21   27   35                                             
CONECT   20   17   28   32                                                  
CONECT   21    2    3   11   19                                             
CONECT   22    4    9   18   24                                             
CONECT   23    8   11   18   29                                             
CONECT   24   13   16   22   30                                             
CONECT   25   10                                                            
CONECT   26   15                                                            
CONECT   27   19                                                            
CONECT   28   20                                                            
CONECT   29   23                                                            
CONECT   30   24                                                            
CONECT   31    5   14                                                       
CONECT   32   16   20                                                       
CONECT   33   16                                                            
CONECT   34   18                                                            
CONECT   35   19                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

Synonyms

Not Available

Molecular Formula

C₂₄H₃₀O₈

Average Mass

446.496

Monoisotopic Mass

446.194067926

IUPAC Name

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

Traditional Name

(2R,2aS,4aR,7R,7aS,7bR)-3-formyl-2a,4a,7-trihydroxy-6,6,7b-trimethyl-1H,2H,5H,7H,7aH-cyclobuta[e]inden-2-yl 2-hydroxy-4-methoxy-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(C=O)[C@]12O)OC(=O)C1=C(O)C=C(OC)C=C1C

InChI Identifier

InChI=1S/C24H30O8/c1-12-6-14(31-5)7-15(26)17(12)20(28)32-16-9-22(4)18-19(27)21(2,3)11-23(18,29)8-13(10-25)24(16,22)30/h6-8,10,16,18-19,26-27,29-30H,9,11H2,1-5H3/t16-,18-,19-,22-,23+,24+/m1/s1

InChI Key

PETDNGRBYPTDNI-QSNWBFGMSA-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
Benzoate ester
Methoxyphenol
Salicylic acid or derivatives
Benzoic acid or derivatives
Benzoyl
Phenoxy compound
M-cresol
Anisole
Phenol ether
Methoxybenzene
Phenol
Alkyl aryl ether
Toluene
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Cyclic alcohol
Vinylogous acid
Tertiary alcohol
Cyclobutanol
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Polyol
Ether
Alcohol
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aldehyde
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	0.28 g/L	ALOGPS
logP	1.69	ALOGPS
logP	1.98	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	9.76	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.52 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	115.4 m³·mol⁻¹	ChemAxon
Polarizability	45.99 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

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 (void)	2025-10-23	81.6
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (void)	2025-10-23	53.8
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	416.2
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	574.2
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	595.3
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	169.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	2174.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-23	90.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	340.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	266.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-23	93.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	153.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	156.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (void)	2025-10-23	35.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	229.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	85.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	326.8
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	1362.4
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	838.9

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	5'-O-methylmelledonal_TMS_1	COC1=CC(C)=C(C(=O)O[C@@H]2C[C@]3(C)[C@H]4[C@@H](O[Si](C)(C)C)C(C)(C)C[C@@]4(O)C=C(C=O)[C@]23O)C(O)=C1	standard non polar	2025-10-23	2231.52
Gas Chromatography	5'-O-methylmelledonal_TMS_2	COC1=CC(C)=C(C(=O)O[C@@H]2C[C@]3(C)[C@H]4[C@@H](O)C(C)(C)C[C@@]4(O[Si](C)(C)C)C=C(C=O)[C@]23O)C(O)=C1	standard non polar	2025-10-23	1875.69
Gas Chromatography	5'-O-methylmelledonal_TMS_3	COC1=CC(C)=C(C(=O)O[C@@H]2C[C@]3(C)[C@H]4[C@@H](O)C(C)(C)C[C@@]4(O)C=C(C=O)[C@]23O[Si](C)(C)C)C(O)=C1	standard non polar	2025-10-23	2915.68
Gas Chromatography	5'-O-methylmelledonal_TMS_4	COC1=CC(C)=C(C(=O)O[C@@H]2C[C@]3(C)[C@H]4[C@@H](O)C(C)(C)C[C@@]4(O)C=C(C=O)[C@]23O)C(O[Si](C)(C)C)=C1	standard non polar	2025-10-23	1750.79
Gas Chromatography	5'-O-methylmelledonal_TMS_5	COC1=CC(C)=C(C(=O)O[C@@H]2C[C@]3(C)[C@H]4[C@@H](O[Si](C)(C)C)C(C)(C)C[C@@]4(O[Si](C)(C)C)C=C(C=O)[C@]23O)C(O)=C1	standard non polar	2025-10-23	1671.74
Gas Chromatography	5'-O-methylmelledonal_TMS_6	COC1=CC(C)=C(C(=O)O[C@@H]2C[C@]3(C)[C@H]4[C@@H](O[Si](C)(C)C)C(C)(C)C[C@@]4(O)C=C(C=O)[C@]23O[Si](C)(C)C)C(O)=C1	standard non polar	2025-10-23	2261.91
Gas Chromatography	5'-O-methylmelledonal_TMS_7	COC1=CC(C)=C(C(=O)O[C@@H]2C[C@]3(C)[C@H]4[C@@H](O[Si](C)(C)C)C(C)(C)C[C@@]4(O)C=C(C=O)[C@]23O)C(O[Si](C)(C)C)=C1	standard non polar	2025-10-23	849.278
Gas Chromatography	5'-O-methylmelledonal_TMS_8	COC1=CC(C)=C(C(=O)O[C@@H]2C[C@]3(C)[C@H]4[C@@H](O)C(C)(C)C[C@@]4(O[Si](C)(C)C)C=C(C=O)[C@]23O[Si](C)(C)C)C(O)=C1	standard non polar	2025-10-23	1976.54
Gas Chromatography	5'-O-methylmelledonal_TMS_9	COC1=CC(C)=C(C(=O)O[C@@H]2C[C@]3(C)[C@H]4[C@@H](O)C(C)(C)C[C@@]4(O[Si](C)(C)C)C=C(C=O)[C@]23O)C(O[Si](C)(C)C)=C1	standard non polar	2025-10-23	2075.99
Gas Chromatography	5'-O-methylmelledonal_TMS_10	COC1=CC(C)=C(C(=O)O[C@@H]2C[C@]3(C)[C@H]4[C@@H](O)C(C)(C)C[C@@]4(O)C=C(C=O)[C@]23O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	standard non polar	2025-10-23	1891.37
Gas Chromatography	5'-O-methylmelledonal_TMS_11	COC1=CC(C)=C(C(=O)O[C@@H]2C[C@]3(C)[C@H]4[C@@H](O[Si](C)(C)C)C(C)(C)C[C@@]4(O[Si](C)(C)C)C=C(C=O)[C@]23O[Si](C)(C)C)C(O)=C1	standard non polar	2025-10-23	2047.95
Gas Chromatography	5'-O-methylmelledonal_TMS_12	COC1=CC(C)=C(C(=O)O[C@@H]2C[C@]3(C)[C@H]4[C@@H](O[Si](C)(C)C)C(C)(C)C[C@@]4(O[Si](C)(C)C)C=C(C=O)[C@]23O)C(O[Si](C)(C)C)=C1	standard non polar	2025-10-23	1174.6
Gas Chromatography	5'-O-methylmelledonal_TMS_13	COC1=CC(C)=C(C(=O)O[C@@H]2C[C@]3(C)[C@H]4[C@@H](O[Si](C)(C)C)C(C)(C)C[C@@]4(O)C=C(C=O)[C@]23O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	standard non polar	2025-10-23	590.62
Gas Chromatography	5'-O-methylmelledonal_TMS_14	COC1=CC(C)=C(C(=O)O[C@@H]2C[C@]3(C)[C@H]4[C@@H](O)C(C)(C)C[C@@]4(O[Si](C)(C)C)C=C(C=O)[C@]23O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	standard non polar	2025-10-23	2909.5
Gas Chromatography	5'-O-methylmelledonal_TMS_15	COC1=CC(C)=C(C(=O)O[C@@H]2C[C@]3(C)[C@H]4[C@@H](O[Si](C)(C)C)C(C)(C)C[C@@]4(O[Si](C)(C)C)C=C(C=O)[C@]23O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	standard non polar	2025-10-23	476.668
Gas Chromatography	5'-O-methylmelledonal_TMS_1	COC1=CC(C)=C(C(=O)O[C@@H]2C[C@]3(C)[C@H]4[C@@H](O[Si](C)(C)C)C(C)(C)C[C@@]4(O)C=C(C=O)[C@]23O)C(O)=C1	standard polar	2025-10-23	1684.49
Gas Chromatography	5'-O-methylmelledonal_TMS_2	COC1=CC(C)=C(C(=O)O[C@@H]2C[C@]3(C)[C@H]4[C@@H](O)C(C)(C)C[C@@]4(O[Si](C)(C)C)C=C(C=O)[C@]23O)C(O)=C1	standard polar	2025-10-23	1616.53
Gas Chromatography	5'-O-methylmelledonal_TMS_3	COC1=CC(C)=C(C(=O)O[C@@H]2C[C@]3(C)[C@H]4[C@@H](O)C(C)(C)C[C@@]4(O)C=C(C=O)[C@]23O[Si](C)(C)C)C(O)=C1	standard polar	2025-10-23	2116.98
Gas Chromatography	5'-O-methylmelledonal_TMS_4	COC1=CC(C)=C(C(=O)O[C@@H]2C[C@]3(C)[C@H]4[C@@H](O)C(C)(C)C[C@@]4(O)C=C(C=O)[C@]23O)C(O[Si](C)(C)C)=C1	standard polar	2025-10-23	2285.22
Gas Chromatography	5'-O-methylmelledonal_TMS_5	COC1=CC(C)=C(C(=O)O[C@@H]2C[C@]3(C)[C@H]4[C@@H](O[Si](C)(C)C)C(C)(C)C[C@@]4(O[Si](C)(C)C)C=C(C=O)[C@]23O)C(O)=C1	standard polar	2025-10-23	2662.98
Gas Chromatography	5'-O-methylmelledonal_TMS_6	COC1=CC(C)=C(C(=O)O[C@@H]2C[C@]3(C)[C@H]4[C@@H](O[Si](C)(C)C)C(C)(C)C[C@@]4(O)C=C(C=O)[C@]23O[Si](C)(C)C)C(O)=C1	standard polar	2025-10-23	2659.34
Gas Chromatography	5'-O-methylmelledonal_TMS_7	COC1=CC(C)=C(C(=O)O[C@@H]2C[C@]3(C)[C@H]4[C@@H](O[Si](C)(C)C)C(C)(C)C[C@@]4(O)C=C(C=O)[C@]23O)C(O[Si](C)(C)C)=C1	standard polar	2025-10-23	2629.88
Gas Chromatography	5'-O-methylmelledonal_TMS_8	COC1=CC(C)=C(C(=O)O[C@@H]2C[C@]3(C)[C@H]4[C@@H](O)C(C)(C)C[C@@]4(O[Si](C)(C)C)C=C(C=O)[C@]23O[Si](C)(C)C)C(O)=C1	standard polar	2025-10-23	2265.19
Gas Chromatography	5'-O-methylmelledonal_TMS_9	COC1=CC(C)=C(C(=O)O[C@@H]2C[C@]3(C)[C@H]4[C@@H](O)C(C)(C)C[C@@]4(O[Si](C)(C)C)C=C(C=O)[C@]23O)C(O[Si](C)(C)C)=C1	standard polar	2025-10-23	1932.23
Gas Chromatography	5'-O-methylmelledonal_TMS_10	COC1=CC(C)=C(C(=O)O[C@@H]2C[C@]3(C)[C@H]4[C@@H](O)C(C)(C)C[C@@]4(O)C=C(C=O)[C@]23O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	standard polar	2025-10-23	2511.57
Gas Chromatography	5'-O-methylmelledonal_TMS_11	COC1=CC(C)=C(C(=O)O[C@@H]2C[C@]3(C)[C@H]4[C@@H](O[Si](C)(C)C)C(C)(C)C[C@@]4(O[Si](C)(C)C)C=C(C=O)[C@]23O[Si](C)(C)C)C(O)=C1	standard polar	2025-10-23	1424.75
Gas Chromatography	5'-O-methylmelledonal_TMS_12	COC1=CC(C)=C(C(=O)O[C@@H]2C[C@]3(C)[C@H]4[C@@H](O[Si](C)(C)C)C(C)(C)C[C@@]4(O[Si](C)(C)C)C=C(C=O)[C@]23O)C(O[Si](C)(C)C)=C1	standard polar	2025-10-23	1254.29
Gas Chromatography	5'-O-methylmelledonal_TMS_13	COC1=CC(C)=C(C(=O)O[C@@H]2C[C@]3(C)[C@H]4[C@@H](O[Si](C)(C)C)C(C)(C)C[C@@]4(O)C=C(C=O)[C@]23O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	standard polar	2025-10-23	864.314
Gas Chromatography	5'-O-methylmelledonal_TMS_14	COC1=CC(C)=C(C(=O)O[C@@H]2C[C@]3(C)[C@H]4[C@@H](O)C(C)(C)C[C@@]4(O[Si](C)(C)C)C=C(C=O)[C@]23O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	standard polar	2025-10-23	3226.76
Gas Chromatography	5'-O-methylmelledonal_TMS_15	COC1=CC(C)=C(C(=O)O[C@@H]2C[C@]3(C)[C@H]4[C@@H](O[Si](C)(C)C)C(C)(C)C[C@@]4(O[Si](C)(C)C)C=C(C=O)[C@]23O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	standard polar	2025-10-23	1419.48

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

159527

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

183472

PDB ID

Not Available

ChEBI ID

185238

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 5'-O-methylmelledonal (MMDBc0010712)

MOL for #<Metabolite:0x00007fc974f07130>

3D MOL for #<Metabolite:0x00007fc974f07130>

3D SDF for #<Metabolite:0x00007fc974f07130>

3D-SDF for #<Metabolite:0x00007fc974f07130>

PDB for #<Metabolite:0x00007fc974f07130>

3D PDB for #<Metabolite:0x00007fc974f07130>

SMILES for #<Metabolite:0x00007fc974f07130>

INCHI for #<Metabolite:0x00007fc974f07130>

Structure for #<Metabolite:0x00007fc974f07130>

3D Structure for #<Metabolite:0x00007fc974f07130>