ContaminantDB: Triphasiaxanthin

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

Record Information

Version

1.0

Creation Date

2016-05-26 01:59:39 UTC

Update Date

2016-11-09 01:19:06 UTC

Accession Number

CHEM030567

Identification

Common Name

Triphasiaxanthin

Class

Small Molecule

Description

Triphasiaxanthin is found in fruits. Triphasiaxanthin is a constituent of fruit of Triphasia trifolia (limeberry).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3'-Hydroxy-5,6-seco-b,b-carotene-5,6-dione	HMDB
3-Hydroxysemi-b-carotenone	HMDB

Chemical Formula

C₄₀H₅₆O₃

Average Molecular Mass

584.871 g/mol

Monoisotopic Mass

584.423 g/mol

CAS Registry Number

23939-69-7

IUPAC Name

(8E,10E,12E,14E,16E,18E,20E,22Z,24E)-25-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-6,6,10,14,19,23-hexamethylpentacosa-8,10,12,14,16,18,20,22,24-nonaene-2,7-dione

Traditional Name

(8E,10E,12E,14E,16E,18E,20E,22Z,24E)-25-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-6,6,10,14,19,23-hexamethylpentacosa-8,10,12,14,16,18,20,22,24-nonaene-2,7-dione

SMILES

CC(=O)CCCC(C)(C)C(=O)\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/C40H56O3/c1-30(18-13-20-32(3)23-25-37-34(5)28-36(42)29-40(37,9)10)16-11-12-17-31(2)19-14-21-33(4)24-26-38(43)39(7,8)27-15-22-35(6)41/h11-14,16-21,23-26,36,42H,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

DSSJLYAIYPLGLX-BEWVHMHCSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as sesquaterpenoids. These are terpenoids with at least 7 consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquaterpenoids

Direct Parent

Sesquaterpenoids

Alternative Parents

Substituents

Sesquaterpenoid
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	0.00048 g/L	ALOGPS
logP	8.44	ALOGPS
logP	9.22	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	18.91	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	195.89 m³·mol⁻¹	ChemAxon
Polarizability	74.54 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	splash10-05mo-3000390000-0ad61cd2506f85f5b65b	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0006-7200059000-c1d5db8d1d7b1de99a42	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ("Triphasiaxanthin,1TMS,#1" TMS) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0110290000-0f8204cafe1ad1868df3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-02c2-0536960000-808b86e0021aacba49ab	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-02dj-3649630000-aa6b17af5536cc85a59d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0100090000-6ce894fa993e1733a09b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00lr-2200490000-83d08df898831f864aad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-066r-9200840000-018af41190ecb5cd239f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-02vi-0001390000-43aac03b6e502c90a212	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-016r-1001930000-2987163a679a6c6b6dba	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00o1-3405900000-ad3e661b58a64fc44de6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0010290000-ce987cdc72df0f387824	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-067i-7713290000-df3aae7e3e1d276c67d3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a6r-9302720000-c027af8eb71cec64169d	Spectrum