ContaminantDB: 13-Hydroxy-5'-O-methylmelledonal

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 01:22:36 UTC

Update Date

2016-11-09 01:18:56 UTC

Accession Number

CHEM029735

Identification

Common Name

13-Hydroxy-5'-O-methylmelledonal

Class

Small Molecule

Description

13-Hydroxy-5'-O-methylmelledonal is found in mushrooms. 13-Hydroxy-5'-O-methylmelledonal is a metabolite of Armillaria mellea (honey mushroom

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

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 Molecular Mass

462.490 g/mol

Monoisotopic Mass

462.189 g/mol

CAS Registry Number

112471-06-4

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

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

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

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.54 g/L	ALOGPS
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	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-6961300000-509cc4e835a45e306466	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-0002-1019203000-1d10eab92679245a633d	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01r2-0110900000-383918c9c03f8307676c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00os-0520900000-27332f80939f7767861a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-02u0-1950200000-58ff66172d7789798370	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03dl-0210900000-b9245b0d9e48c6c6a5b9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03el-0530900000-6d07d4a91c2a1deeaa60	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05n0-3930000000-b5058c3c0a980faa7491	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0100900000-a5ad1a243da147541767	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01qi-0840900000-b27ac1ca4ad518310da9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0apm-4540900000-9689b50457d563dcab64	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03dj-0340900000-3a2d00677f33b21fc54e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-02t9-0630900000-956f2e33561d8a3a8e3f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00li-2900100000-ef467a64cefa8259dade	Spectrum