ContaminantDB: Desoxylimonin

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (25)XML

Record Information

Version

1.0

Creation Date

2016-05-26 00:49:54 UTC

Update Date

2026-08-22 06:35:51 UTC

Accession Number

CHEM028966

Identification

Common Name

Desoxylimonin

Class

Small Molecule

Description

Desoxylimonin is found in citrus. Desoxylimonin is isolated from grapefruit seed

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Deoxylimonin	MeSH

Chemical Formula

C₂₆H₃₀O₇

Average Molecular Mass

454.512 g/mol

Monoisotopic Mass

454.199 g/mol

CAS Registry Number

Not Available

IUPAC Name

18-(furan-3-yl)-9,9,13,19-tetramethyl-4,8,17-trioxapentacyclo[11.8.0.02,7.02,10.014,19]henicos-14-ene-5,12,16-trione

Traditional Name

18-(furan-3-yl)-9,9,13,19-tetramethyl-4,8,17-trioxapentacyclo[11.8.0.0²,⁷.0²,¹⁰.0¹⁴,¹⁹]henicos-14-ene-5,12,16-trione

SMILES

CC1(C)OC2CC(=O)OCC22C1CC(=O)C1(C)C2CCC2(C)C(OC(=O)C=C12)C1=COC=C1

InChI Identifier

InChI=1S/C26H30O7/c1-23(2)16-9-18(27)25(4)15(26(16)13-31-20(28)11-19(26)33-23)5-7-24(3)17(25)10-21(29)32-22(24)14-6-8-30-12-14/h6,8,10,12,15-16,19,22H,5,7,9,11,13H2,1-4H3

InChI Key

QUTATOGBENCRSS-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Steroid lactones

Alternative Parents

Substituents

Steroid lactone
11-oxosteroid
Oxosteroid
2-oxosteroid
Naphthopyran
Naphthalene
Delta valerolactone
Dihydropyranone
Delta_valerolactone
Dicarboxylic acid or derivatives
Oxane
Pyran
Furan
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Ether
Dialkyl ether
Organoheterocyclic compound
Carboxylic acid derivative
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.033 g/L	ALOGPS
logP	3.58	ALOGPS
logP	3.05	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	17.62	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	92.04 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	116.5 m³·mol⁻¹	ChemAxon
Polarizability	46.04 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-06y7-3354900000-1a2d738fc12f48e1868e	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	splash10-0a4s-0004900000-98c4861db64ca2ff90c5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0009700000-8602a2762d51203dbe2f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0170-4917200000-ead91c36cee6555178cb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0zfr-0000900000-44b174e375e7fd106029	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0pb9-2001900000-11911d33517bb8fe2f45	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-016v-3009200000-0f0ba3e6a512d0807220	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0000900000-90b0ff9633a1146d4589	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0002900000-59c0ffe000c98ad6dc59	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-106s-1315900000-b620e09b1fffbf2a899a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000900000-e4a6c18be33e55fe065c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-1123900000-d6f410a4dd612921cc3e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-5778900000-f13ea348590aa4f305ef	Spectrum