ContaminantDB: Tangeraxanthin

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

Record Information

Version

1.0

Creation Date

2016-05-26 03:19:46 UTC

Update Date

2016-11-09 01:19:27 UTC

Accession Number

CHEM032353

Identification

Common Name

Tangeraxanthin

Class

Small Molecule

Description

Tangeraxanthin is found in citrus. Tangeraxanthin is isolated from tangerine peel.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Hydroxy-4,5'-retro-5'-apo-b-caroten-5'-one	HMDB

Chemical Formula

C₃₄H₄₄O₂

Average Molecular Mass

484.712 g/mol

Monoisotopic Mass

484.334 g/mol

CAS Registry Number

Not Available

IUPAC Name

(3E,5E,7E,9E,11Z,13E,15E,17E,19Z)-21-[(1Z)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-ylidene]-6,10,15,19-tetramethylhenicosa-3,5,7,9,11,13,15,17,19-nonaen-2-one

Traditional Name

(3E,5E,7E,9E,11Z,13E,15E,17E,19Z)-21-[(1Z)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-ylidene]-6,10,15,19-tetramethylhenicosa-3,5,7,9,11,13,15,17,19-nonaen-2-one

SMILES

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

InChI Identifier

InChI=1S/C34H44O2/c1-26(16-11-18-28(3)20-13-21-31(6)35)14-9-10-15-27(2)17-12-19-29(4)22-23-33-30(5)24-32(36)25-34(33,7)8/h9-24,32,36H,25H2,1-8H3/b14-9-,15-10+,18-11+,19-12+,21-13+,26-16+,27-17+,28-20+,29-22-,33-23+

InChI Key

KQBKJSVYIBRYNQ-KKMFPEKASA-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
Secondary alcohol
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	0.0011 g/L	ALOGPS
logP	7.77	ALOGPS
logP	7.32	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	18.23	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	168.73 m³·mol⁻¹	ChemAxon
Polarizability	61.74 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	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-1000900000-8069b499cc52525f546d	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0006-5100290000-c74c610e33b10175e45b	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	splash10-014r-0011900000-b24434e9f07c3ea1ec42	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014j-0796600000-95124cc4f11937ea929f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0kga-4968000000-2e92299347d11b673db8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0000900000-0ce0743a78b27f7a79b9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00lr-0000900000-d71ff3ed69eec6fb799c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-1131900000-4417d58caa3db58274a1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kr-0263900000-906ac218ee8594c76530	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00os-2287900000-ec5ab1537c42113491d1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-1955400000-f16bdaae8b74b3a81bf3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0300900000-76a47e44404f1abe3327	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0aor-6621900000-9ca47bfaae3033ee0abd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-5904400000-df160ffa763dbaa977b2	Spectrum