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Record Information
Version	2.0
Creation Date	2012-10-10 12:22:53 -0600
Update Date	2015-09-17 16:24:58 -0600
Secondary Accession Numbers	ECMDB23226
Identification
Name:	3-(all-trans-diprenyl)benzene-1,2-diol
Description	3-(all-trans-diprenyl)benzene-1,2-diol is involved in the ubiquinone biosynthetic pathway. It is a substrate for the 3-demethylubiquinone-9 3-methyltransferase that catalyses the following reaction: S-adenosyl-L-methionine + 3-(all-trans-diprenyl)benzene-1,2-diol = S-adenosyl-L-homocysteine + 2-methoxy-6-(all-trans-diprenyl)phenol.
Structure	MOLSDFPDBSMILESInChI × Structure for #<Compound:0x37b0d4c> Close
Synonyms:	2-all-trans-polyprenyl-6-hydroxyphenol 3-(all-trans-polyprenyl)catechol 3-(all-trans-polyprenyl)catechols
Chemical Formula:	C15H20O2
Weight:	Average: 232.3181 Monoisotopic: 232.146329884
InChI Key:	FMHVSENGLCNSCW-FMIVXFBMSA-N
InChI:	InChI=1S/C15H20O2/c1-11(2)7-8-12(3)9-10-13-5-4-6-14(16)15(13)17/h4-7,9,16-17H,8,10H2,1-3H3/b12-9+
CAS number:	Not Available
IUPAC Name:	3-(3-methylbut-2-en-1-yl)benzene-1,2-diol
Traditional IUPAC Name:	3-(3-methylbut-2-en-1-yl)benzene-1,2-diol
SMILES:	CC(C)=CC\C(C)=C\CC1=C(O)C(O)=CC=C1
Chemical Taxonomy
Description	belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety.
Kingdom	Organic compounds
Super Class	Benzenoids
Class	Phenols
Sub Class	Benzenediols
Direct Parent	Catechols
Alternative Parents	1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Organooxygen compounds Hydrocarbon derivatives
Substituents	Catechol 1-hydroxy-4-unsubstituted benzenoid 1-hydroxy-2-unsubstituted benzenoid Monocyclic benzene moiety Organic oxygen compound Hydrocarbon derivative Organooxygen compound Aromatic homomonocyclic compound
Molecular Framework	Aromatic homomonocyclic compounds
External Descriptors	Not Available
Physical Properties
State:	Not Available
Charge:	0
Melting point:	Not Available
Experimental Properties:	Property Value Source
Predicted Properties	Property Value Source Water Solubility 1.27 g/L ALOGPS logP 2.63 ALOGPS logP 3.09 ChemAxon logS -2.1 ALOGPS pKa (Strongest Acidic) 9.21 ChemAxon pKa (Strongest Basic) -6.3 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 2 ChemAxon Hydrogen Donor Count 2 ChemAxon Polar Surface Area 40.46 Ų ChemAxon Rotatable Bond Count 2 ChemAxon Refractivity 54.26 m³·mol⁻¹ ChemAxon Polarizability 20.02 ų ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule Yes ChemAxon MDDR-like Rule Yes ChemAxon
Biological Properties
Cellular Locations:	Membrane
Reactions:
SMPDB Pathways:	Not Available
KEGG Pathways:	Not Available
EcoCyc Pathways:	Not Available
Concentrations
	Not Available
Spectra
Spectra:	Spectrum Type Description Splash Key Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-004i-0900000000-434beb2458b27488df5e View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-0adi-6900000000-2fa6e7839c1f416e8f39 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-0aor-9100000000-b9b0f00ea2b6f172752d View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-004i-0900000000-3068a2a529f962b9ae22 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-004i-0900000000-5f8a322be7e8e342e688 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-0a4i-4900000000-154c92f11c4a8510acd7 View in MoNA
References
References:	Not Available
Synthesis Reference:	Not Available
Material Safety Data Sheet (MSDS)	Not Available
Links
External Links:	Resource Link CHEBI ID 62729 HMDB ID Not Available Pubchem Compound ID 23318480 Kegg ID Not Available ChemSpider ID Not Available Wikipedia ID Not Available BioCyc ID Not Available