ContaminantDB: beta-Citraurol

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

Record Information

Version

1.0

Creation Date

2016-05-26 01:15:27 UTC

Update Date

2016-11-09 01:18:54 UTC

Accession Number

CHEM029578

Identification

Common Name

beta-Citraurol

Class

Small Molecule

Description

beta-Citraurol is found in citrus. beta-Citraurol is a constituent of citrus hybrid peel

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
b-Citraurol	Generator
Β-citraurol	Generator
8'-apo-b-Carotene-3,8'-diol	HMDB
b-Citraurinol	HMDB

Chemical Formula

C₃₀H₄₂O₂

Average Molecular Mass

434.653 g/mol

Monoisotopic Mass

434.318 g/mol

CAS Registry Number

57593-78-9

IUPAC Name

4-[(1E,3Z,5E,7E,9E,11E,13E,15E)-17-hydroxy-3,7,12,16-tetramethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol

Traditional Name

4-[(1E,3Z,5E,7E,9E,11E,13E,15E)-17-hydroxy-3,7,12,16-tetramethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol

SMILES

C\C(CO)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C

InChI Identifier

InChI=1S/C30H42O2/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-29-27(5)20-28(32)21-30(29,6)7/h8-19,28,31-32H,20-22H2,1-7H3/b9-8+,14-10+,15-11+,19-18+,23-12+,24-13+,25-16-,26-17+

InChI Key

FNAJVVMDXCOSFY-STNACPSUSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Long chain fatty alcohol
Fatty alcohol
Fatty acyl
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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	0.0016 g/L	ALOGPS
logP	6.84	ALOGPS
logP	5.9	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	16.76	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	149.43 m³·mol⁻¹	ChemAxon
Polarizability	55.86 Å³	ChemAxon
Number of Rings	1	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	splash10-014i-1004900000-27e0f0509770afba2a2c	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-03di-4200390000-b44cff969b6e857a3e78	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-1233900000-b3fec74872434e5acf4f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00ls-2895200000-8d27963de177060fbe11	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00xs-4963000000-9b9646af522ba8ac8577	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0000900000-8bed77f4a05a6ce4ce4c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00lr-0001900000-2c44cb7bd12a69d0859d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0uy0-4459600000-6684066fa395153ebdc4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0h09-0139200000-e66fede75ef0d85632de	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01ot-2279100000-8d64ebb73d911265c507	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0040-0971000000-5f9fd6bce440b83cb8c3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0001900000-02a34da352570985a57f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udr-0408900000-e8511dfbc901f1893c15	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-1129000000-0bb507140ad5fc196300	Spectrum