ContaminantDB: Aleuriaxanthin

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

Record Information

Version

1.0

Creation Date

2016-05-26 01:59:28 UTC

Update Date

2016-11-09 01:19:06 UTC

Accession Number

CHEM030563

Identification

Common Name

Aleuriaxanthin

Class

Small Molecule

Description

Aleuriaxanthin is found in mushrooms. Aleuriaxanthin is a constituent of Aleuria aurantia (orange cup).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2'r)-1',16'-didehydro-1',2'-dihydro-beta,Psi-caroten-2'-ol	HMDB
1',16'-didehydro-1',2'-dihydro-b,Y-caroten-2'-ol	HMDB

Chemical Formula

C₄₀H₅₆O

Average Molecular Mass

552.872 g/mol

Monoisotopic Mass

552.433 g/mol

CAS Registry Number

51599-07-6

IUPAC Name

(6Z,8E,10E,12E,14Z,16E,18E,20E,22Z,24E)-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohex-1-en-1-yl)pentacosa-1,6,8,10,12,14,16,18,20,22,24-undecaen-3-ol

Traditional Name

(6Z,8E,10E,12E,14Z,16E,18E,20E,22Z,24E)-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohex-1-en-1-yl)pentacosa-1,6,8,10,12,14,16,18,20,22,24-undecaen-3-ol

SMILES

CC(=C)C(O)CC\C(C)=C/C=C/C(/C)=C/C=C/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/C40H56O/c1-31(2)39(41)29-27-36(7)24-15-22-34(5)21-13-19-32(3)17-11-12-18-33(4)20-14-23-35(6)26-28-38-37(8)25-16-30-40(38,9)10/h11-15,17-24,26,28,39,41H,1,16,25,27,29-30H2,2-10H3/b12-11+,19-13+,20-14+,22-15+,28-26+,32-17-,33-18+,34-21+,35-23-,36-24-

InChI Key

QNZZRCYICVHHEE-RBXKNNLHSA-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
Fatty alcohol
Fatty acyl
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
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	0.00071 g/L	ALOGPS
logP	9.03	ALOGPS
logP	10.36	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	18.1	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	195.15 m³·mol⁻¹	ChemAxon
Polarizability	72.72 Å³	ChemAxon
Number of Rings	1	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	splash10-000i-7000590000-65695facd93c3c3040a8	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0bvi-9300238000-6735935fbc55ddeb5749	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ("Aleuriaxanthin,1TMS,#1" TMS) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0f79-0212290000-683bd3b9116926be4e2b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-1659400000-a767b6b07f1cf7cc4bae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01bj-3659200000-7bcd7130fbe2a34fb19d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0000090000-3ca6e14381742a6f5a33	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ue9-0000190000-81f78ae2912b21902d50	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-7434390000-28308ab63e95285c9c42	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0f79-0102950000-74c9a7c3cd47046dfae5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00c4-0202910000-871cbe93c0059f0ef85f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-003s-2916600000-c6a979c371755a8b537a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001j-0000090000-1926a9b1ba84f5038a04	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fsj-9546380000-89c5bac5e8a4285853e5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-8204900000-c48d6c4955acdbbe7530	Spectrum