ContaminantDB: Cryptocapsone

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

Record Information

Version

1.0

Creation Date

2016-05-26 04:26:57 UTC

Update Date

2016-11-09 01:21:00 UTC

Accession Number

CHEM033810

Identification

Common Name

Cryptocapsone

Class

Small Molecule

Description

Cryptocapsone is found in herbs and spices. Prepd. by Oppenauer oxidation of red paprika (ex Capsicum annuum) capsanthin and cryptocapsin (see Capsanthin KCW33-J).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₄₀H₅₄O₂

Average Molecular Mass

566.856 g/mol

Monoisotopic Mass

566.412 g/mol

CAS Registry Number

89195-47-1

IUPAC Name

3,3,4-trimethyl-4-[(2Z,4E,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-19-(2,6,6-trimethylcyclohex-1-en-1-yl)nonadeca-2,4,6,8,10,12,14,16,18-nonaenoyl]cyclopentan-1-one

Traditional Name

3,3,4-trimethyl-4-[(2Z,4E,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-19-(2,6,6-trimethylcyclohex-1-en-1-yl)nonadeca-2,4,6,8,10,12,14,16,18-nonaenoyl]cyclopentan-1-one

SMILES

C\C(\C=C\C=C(/C)\C=C/C(=O)C1(C)CC(=O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C

InChI Identifier

InChI=1S/C40H54O2/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-27-38(36,6)7)16-11-12-17-31(2)19-14-21-33(4)24-26-37(42)40(10)29-35(41)28-39(40,8)9/h11-14,16-21,23-26H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24-,30-16+,31-17+,32-20+,33-21+

InChI Key

UUXLNVZUEHNBBR-XFFFSCILSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Xanthophylls

Alternative Parents

Substituents

Xanthophyll
Alpha,beta-unsaturated ketone
Enone
Acryloyl-group
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	0.00046 g/L	ALOGPS
logP	8.95	ALOGPS
logP	10.1	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	18.49	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	192.27 m³·mol⁻¹	ChemAxon
Polarizability	72.36 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	0	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	splash10-0udl-2100590000-5be5d98f721a11277900	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014j-0432290000-fe44e2ce3e1e3fa75d08	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0032-0958420000-aa3ac4c61ecb1aafe630	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0411-2967880000-7f0a854064197e0cd30b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0000090000-887ee41bff3a1128de54	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0200390000-67800ba442e19a662264	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-4312590000-0c36a0dfaf3fb8749d89	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0002090000-557ee12926462275dbbe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0avl-9012170000-2a03c92c124704a102d2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01ba-0339100000-364f3cde1a56dba914be	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01di-0103390000-f949a7c3c0ac15535d44	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0089-0229420000-516df9c1d2148dc226dc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-3539300000-0d78fcf1d466b082a13a	Spectrum