ContaminantDB: Rosmaridiphenol

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

Record Information

Version

1.0

Creation Date

2016-05-26 02:09:26 UTC

Update Date

2016-11-09 01:19:08 UTC

Accession Number

CHEM030776

Identification

Common Name

Rosmaridiphenol

Class

Small Molecule

Description

Constituent of the leaves of Rosmarinus officinalis (rosemary). Rosmaridiphenol is found in herbs and spices and rosemary.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
Rosmaridiphenol	MeSH

Chemical Formula

C₂₀H₂₈O₃

Average Molecular Mass

316.435 g/mol

Monoisotopic Mass

316.204 g/mol

CAS Registry Number

91729-95-2

IUPAC Name

4,5-dihydroxy-12,12-dimethyl-6-(propan-2-yl)tricyclo[9.4.0.0³,⁸]pentadeca-3,5,7-trien-2-one

Traditional Name

4,5-dihydroxy-6-isopropyl-12,12-dimethyltricyclo[9.4.0.0³,⁸]pentadeca-3,5,7-trien-2-one

SMILES

CC(C)C1=C(O)C(O)=C2C(CCC3C(CCCC3(C)C)C2=O)=C1

InChI Identifier

InChI=1S/C20H28O3/c1-11(2)14-10-12-7-8-15-13(6-5-9-20(15,3)4)17(21)16(12)19(23)18(14)22/h10-11,13,15,22-23H,5-9H2,1-4H3

InChI Key

WIEOUDNBMYRSRD-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Abeoabietane diterpenoid
Aryl alkyl ketone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Vinylogous acid
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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	0.035 g/L	ALOGPS
logP	4.4	ALOGPS
logP	5.86	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	9.54	ChemAxon
pKa (Strongest Basic)	-5.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	92.63 m³·mol⁻¹	ChemAxon
Polarizability	36.64 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ukc-3984000000-306db99f6c51c0ccae56	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-000b-2306900000-61949be8d07537336f98	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	splash10-014i-0039000000-5faf4115e4870f6588d7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-016r-4494000000-96ba9580564f0eff94e8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pwl-9251000000-6d53de5aaf6fe395b7ea	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0009000000-e6b9985a1f3bef28c681	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0039000000-0b7e2bef970a1eabf6e3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-059b-1290000000-899e0c12e8086a301f37	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0019000000-6944b6d66f3ccd4e5117	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-1089000000-c7e4474785030bfbfc3e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-5591000000-5a7a6be628d5fea203fd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0009000000-d337ec43015bf5d00be6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0009000000-e219bbfbf42cfdb82984	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f6t-0491000000-dad6ced0dd07ee1ccc61	Spectrum