ContaminantDB: Apo-10'-violaxanthal

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

Record Information

Version

1.0

Creation Date

2016-05-26 03:19:53 UTC

Update Date

2016-11-09 01:19:27 UTC

Accession Number

CHEM032356

Identification

Common Name

Apo-10'-violaxanthal

Class

Small Molecule

Description

Apo-10'-violaxanthal is found in citrus. Apo-10'-violaxanthal is isolated from Valencia orange peels.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(3S,5R,6S)-5,6-Epoxy-5,6-dihydro-3-hydroxy-10'-apo-beta,psi-carotenal	HMDB
10'-Apoviolaxanthal	HMDB
5,6-Epoxy-3-hydroxy-5,6-dihydro-10'-apo-b-caroten-10'-al	HMDB
5,6-Epoxy-5,6-dihydro-3-hydroxy-10'-apo-b,y-carotenal, 9ci	HMDB
Apoviolaxanthinal	HMDB

Chemical Formula

C₂₇H₃₆O₃

Average Molecular Mass

408.573 g/mol

Monoisotopic Mass

408.266 g/mol

CAS Registry Number

17237-68-2

IUPAC Name

(2Z,4Z,6E,8E,10E,12Z,14E)-15-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-4,9,13-trimethylpentadeca-2,4,6,8,10,12,14-heptaenal

Traditional Name

(2Z,4Z,6E,8E,10E,12Z,14E)-15-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-4,9,13-trimethylpentadeca-2,4,6,8,10,12,14-heptaenal

SMILES

C\C(\C=C/C=O)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C12OC1(C)CC(O)CC2(C)C

InChI Identifier

InChI=1S/C27H36O3/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-27-25(4,5)19-24(29)20-26(27,6)30-27/h7-18,24,29H,19-20H2,1-6H3/b8-7+,13-9+,15-10-,17-16+,21-11+,22-12-,23-14-

InChI Key

QZOYIQGWDBXSHB-AFMCRXATSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Sesterterpenoids

Alternative Parents

Substituents

Sesterterpenoid
Oxepane
Alpha,beta-unsaturated aldehyde
Cyclic alcohol
Enal
Secondary alcohol
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Alcohol
Organic oxide
Aldehyde
Organooxygen compound
Organic oxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	0.0022 g/L	ALOGPS
logP	6.28	ALOGPS
logP	4.75	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	15.14	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	49.83 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	132.46 m³·mol⁻¹	ChemAxon
Polarizability	48.63 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	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	splash10-0006-4009000000-788de8b2947c429a25f6	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-014i-8623900000-b01066478e54c9126b6f	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	splash10-052f-1249300000-1a3b988a510e2aef6d11	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-007c-3963000000-b09f075dbaafcae0d3f5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a5j-9720000000-2e0cba0e08b61a17690e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0003900000-2c843a27ed5e156b5dc2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4r-1109700000-5acba32f13abcb4cf005	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-7709000000-0dca8c35aa37d1a9f0fc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0209100000-ec8e90b551dc114ebc56	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05tf-2449200000-083d698dd4879847f526	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014l-3910000000-a2d8f58a39d43d19c954	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0109200000-fe4f3635ae2bf125e385	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-1309500000-d3aa2bbc8a68cebded1a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-0219000000-80410fe67edae88c6cbf	Spectrum