ContaminantDB: Capsorubinidione

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

Record Information

Version

1.0

Creation Date

2016-05-26 03:22:43 UTC

Update Date

2016-11-09 01:19:28 UTC

Accession Number

CHEM032427

Identification

Common Name

Capsorubinidione

Class

Small Molecule

Description

Capsorubinidione is found in herbs and spices. Capsorubinidione is produced of oxidation of pigments from paprika.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Capsorubone	HMDB
K,K-Carotene-3,3',6,6'-tetrone	HMDB

Chemical Formula

C₄₀H₅₂O₄

Average Molecular Mass

596.839 g/mol

Monoisotopic Mass

596.387 g/mol

CAS Registry Number

25494-49-9

IUPAC Name

(2Z,4E,6Z,8E,10E,12E,14E,16Z,18E)-4,8,13,17-tetramethyl-1,20-bis(1,2,2-trimethyl-4-oxocyclopentyl)icosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione

Traditional Name

(2Z,4E,6Z,8E,10E,12E,14E,16Z,18E)-4,8,13,17-tetramethyl-1,20-bis(1,2,2-trimethyl-4-oxocyclopentyl)icosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione

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

InChI Identifier

InChI=1S/C40H52O4/c1-29(17-13-19-31(3)21-23-35(43)39(9)27-33(41)25-37(39,5)6)15-11-12-16-30(2)18-14-20-32(4)22-24-36(44)40(10)28-34(42)26-38(40,7)8/h11-24H,25-28H2,1-10H3/b12-11+,17-13-,18-14+,23-21-,24-22+,29-15+,30-16+,31-19+,32-20-

InChI Key

YOYRSOYUXNJBMN-SBFVYLSTSA-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
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	0.0003 g/L	ALOGPS
logP	7.27	ALOGPS
logP	9.08	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	18.19	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	68.28 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	192.92 m³·mol⁻¹	ChemAxon
Polarizability	72.52 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	splash10-0fir-5513590000-c09fb881a2b49f34cac2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002b-0022190000-0daf07f0e7feebc4507f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0189670000-eef75db55a9afc968e8b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0626950000-76b7ae20a3ce0f95901b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0000090000-03b93d6a0bc8a7c8f1d3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0200190000-bfd2f73a34acc6a6f650	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fb9-4300390000-33ebb3ae32f5cfdedaf3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0f6t-0001590000-07355ce2cba6ef7dc123	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03fr-0033960000-d8f90bf4b998bc237d25	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0iml-0315910000-f004518d189bfe24ebeb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0001090000-839eccc58ea042e62b9a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0k92-9002170000-7c0026760e4d3aa6e734	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f7k-1549410000-a7f80074db56a51c3138	Spectrum