NP-MRD: Showing NP-Card for 13-Hydroxy-5'-O-methylmelledonal (NP0048362)

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Record Information

Version

2.0

Created at

2022-03-17 20:55:17 UTC

Updated at

2022-03-17 20:55:17 UTC

NP-MRD ID

NP0048362

Secondary Accession Numbers

None

Natural Product Identification

Common Name

13-Hydroxy-5'-O-methylmelledonal

Description

13-Hydroxy-5'-O-methylmelledonal 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. 13-Hydroxy-5'-O-methylmelledonal is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 13-Hydroxy-5'-O-methylmelledonal has been detected, but not quantified in, mushrooms. 13-Hydroxy-5'-O-methylmelledonal is found in Armillaria mellea . This could make 13-hydroxy-5'-O-methylmelledonal a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05061308452D          

 33 36  0  0  0  0            999 V2000
   -0.2606    3.0914    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
   -3.5529    1.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6261    2.6705    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
    5.3497    0.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8218    2.4867    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
   -2.1874    2.0658    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  0  0  0  0  0  0  0  0  0  0
   -0.5788    1.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2346    0.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090   -0.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2254    1.5146    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  0  0  0  0  0  0  0  0  0  0
    3.6202    1.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9714    0.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3039    3.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753    1.0794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8971    0.3053    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
    0.7867    2.1192    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
   -2.9917    2.2496    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
 12  1  1  0  0  0  0
 12  5  2  0  0  0  0
 13  7  2  0  0  0  0
 13  9  1  0  0  0  0
 14  5  1  0  0  0  0
 14  6  2  0  0  0  0
 15  6  1  0  0  0  0
 16  8  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 10  1  0  0  0  0
 21 11  1  0  0  0  0
 21 19  1  0  0  0  0
 22  3  1  0  0  0  0
 22  8  1  0  0  0  0
 22 18  1  0  0  0  0
 23  7  1  0  0  0  0
 23 10  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  9  2  0  0  0  0
 26 11  1  0  0  0  0
 27 15  1  0  0  0  0
 28 19  1  0  0  0  0
 29 20  2  0  0  0  0
 30 23  1  0  0  0  0
 31 24  1  0  0  0  0
 32  4  1  0  0  0  0
 32 14  1  0  0  0  0
 33 16  1  0  0  0  0
 33 20  1  0  0  0  0
M  END


  Mrv0541 05061308452D          

 33 36  0  0  0  0            999 V2000
   -0.2606    3.0914    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
   -3.5529    1.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6261    2.6705    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
    5.3497    0.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8218    2.4867    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
   -2.1874    2.0658    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  0  0  0  0  0  0  0  0  0  0
   -0.5788    1.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2346    0.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090   -0.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2254    1.5146    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  0  0  0  0  0  0  0  0  0  0
    3.6202    1.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9714    0.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3039    3.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753    1.0794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8971    0.3053    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
    0.7867    2.1192    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
   -2.9917    2.2496    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
 12  1  1  0  0  0  0
 12  5  2  0  0  0  0
 13  7  2  0  0  0  0
 13  9  1  0  0  0  0
 14  5  1  0  0  0  0
 14  6  2  0  0  0  0
 15  6  1  0  0  0  0
 16  8  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 10  1  0  0  0  0
 21 11  1  0  0  0  0
 21 19  1  0  0  0  0
 22  3  1  0  0  0  0
 22  8  1  0  0  0  0
 22 18  1  0  0  0  0
 23  7  1  0  0  0  0
 23 10  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  9  2  0  0  0  0
 26 11  1  0  0  0  0
 27 15  1  0  0  0  0
 28 19  1  0  0  0  0
 29 20  2  0  0  0  0
 30 23  1  0  0  0  0
 31 24  1  0  0  0  0
 32  4  1  0  0  0  0
 32 14  1  0  0  0  0
 33 16  1  0  0  0  0
 33 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048362

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(O)=C(C(=O)OC2CC3(C)C4C(O)C(C)(CO)CC4(O)C=C(C=O)C23O)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H30O9/c1-12-5-14(32-4)6-15(27)17(12)20(29)33-16-8-22(3)18-19(28)21(2,11-26)10-23(18,30)7-13(9-25)24(16,22)31/h5-7,9,16,18-19,26-28,30-31H,8,10-11H2,1-4H3

> <INCHI_KEY>
GEZFFZYSQRTAPC-UHFFFAOYSA-N

> <FORMULA>
C24H30O9

> <MOLECULAR_WEIGHT>
462.4896

> <EXACT_MASS>
462.188982558

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
47.49236168795238

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.80

> <JCHEM_LOGP>
0.70205174

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.736137112126219

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.762714140535078

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7840343584588307

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
117.17159999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-formyl-2a,4a,7-trihydroxy-6-(hydroxymethyl)-6,7b-dimethyl-1H,2H,5H,7H,7aH-cyclobuta[e]inden-2-yl 2-hydroxy-4-methoxy-6-methylbenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -0.486   5.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.023  -1.288   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.953  -0.944   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.632   3.070   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.035   4.985   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.630   2.384   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       9.986   0.534   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.534   4.642   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      -4.083   3.856   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   1.012   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.080   3.170   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       0.421   2.827   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   0.528   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       4.301   5.859   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      10.407   2.015   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.675   0.570   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       6.846  -2.038   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.469   3.956   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       7.616   3.225   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.551   2.879   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -5.585   4.199   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.875   1.356   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   21                                                            
CONECT    3   22                                                            
CONECT    4   32                                                            
CONECT    5   12   14                                                       
CONECT    6   14   15                                                       
CONECT    7   13   23                                                       
CONECT    8   16   22                                                       
CONECT    9   13   25                                                       
CONECT   10   21   23                                                       
CONECT   11   21   26                                                       
CONECT   12    1    5   17                                                  
CONECT   13    7    9   24                                                  
CONECT   14    5    6   32                                                  
CONECT   15    6   17   27                                                  
CONECT   16    8   24   33                                                  
CONECT   17   12   15   20                                                  
CONECT   18   19   22   23                                                  
CONECT   19   18   21   28                                                  
CONECT   20   17   29   33                                                  
CONECT   21    2   10   11   19                                             
CONECT   22    3    8   18   24                                             
CONECT   23    7   10   18   30                                             
CONECT   24   13   16   22   31                                             
CONECT   25    9                                                            
CONECT   26   11                                                            
CONECT   27   15                                                            
CONECT   28   19                                                            
CONECT   29   20                                                            
CONECT   30   23                                                            
CONECT   31   24                                                            
CONECT   32    4   14                                                       
CONECT   33   16   20                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

View in JSmol

Synonyms

Value	Source
15-Hydroxy-5'-O-methylmelledonal	HMDB
3-Formyl-2a,4a,7-trihydroxy-6-(hydroxymethyl)-6,7b-dimethyl-1H,2H,2ah,4ah,5H,6H,7H,7ah,7BH-cyclobuta[e]inden-2-yl 2-hydroxy-4-methoxy-6-methylbenzoic acid	Generator

Chemical Formula

C₂₄H₃₀O₉

Average Mass

462.4896 Da

Monoisotopic Mass

462.18898 Da

IUPAC Name

3-formyl-2a,4a,7-trihydroxy-6-(hydroxymethyl)-6,7b-dimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 2-hydroxy-4-methoxy-6-methylbenzoate

Traditional Name

3-formyl-2a,4a,7-trihydroxy-6-(hydroxymethyl)-6,7b-dimethyl-1H,2H,5H,7H,7aH-cyclobuta[e]inden-2-yl 2-hydroxy-4-methoxy-6-methylbenzoate

CAS Registry Number

112471-06-4

SMILES

COC1=CC(O)=C(C(=O)OC2CC3(C)C4C(O)C(C)(CO)CC4(O)C=C(C=O)C23O)C(C)=C1

InChI Identifier

InChI=1S/C24H30O9/c1-12-5-14(32-4)6-15(27)17(12)20(29)33-16-8-22(3)18-19(28)21(2,11-26)10-23(18,30)7-13(9-25)24(16,22)31/h5-7,9,16,18-19,26-28,30-31H,8,10-11H2,1-4H3

InChI Key

GEZFFZYSQRTAPC-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Agaricus bisporus	FooDB	Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Armillaria mellea	Fungi	KNApSAcK
Pleurotus ostreatus	FooDB	Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...

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
Methoxyphenol
Benzoate ester
Salicylic acid or derivatives
Benzoic acid or derivatives
Benzoyl
Phenoxy compound
M-cresol
Phenol ether
Anisole
Methoxybenzene
Toluene
Phenol
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Cyclobutanol
Carboxylic acid derivative
Ether
Polyol
Monocarboxylic acid or derivatives
Alcohol
Carbonyl group
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aldehyde
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.8	ALOGPS
logP	0.7	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	9.76	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	153.75 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	117.17 m³·mol⁻¹	ChemAxon
Polarizability	47.49 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	Yes	ChemAxon

External Links

HMDB ID

HMDB0035864

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB014644

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

131751876

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 13-Hydroxy-5'-O-methylmelledonal (NP0048362)

MOL for NP0048362 (13-Hydroxy-5'-O-methylmelledonal)

3D MOL for NP0048362 (13-Hydroxy-5'-O-methylmelledonal)

3D SDF for NP0048362 (13-Hydroxy-5'-O-methylmelledonal)

3D-SDF for NP0048362 (13-Hydroxy-5'-O-methylmelledonal)

PDB for NP0048362 (13-Hydroxy-5'-O-methylmelledonal)

3D PDB for NP0048362 (13-Hydroxy-5'-O-methylmelledonal)

SMILES for NP0048362 (13-Hydroxy-5'-O-methylmelledonal)

INCHI for NP0048362 (13-Hydroxy-5'-O-methylmelledonal)

Structure for NP0048362 (13-Hydroxy-5'-O-methylmelledonal)

3D Structure for NP0048362 (13-Hydroxy-5'-O-methylmelledonal)