ContaminantDB: (all-E)-6'-Apo-y-caroten-6'-al

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

Record Information

Version

1.0

Creation Date

2016-05-26 04:08:41 UTC

Update Date

2016-11-09 01:20:55 UTC

Accession Number

CHEM033411

Identification

Common Name

(all-E)-6'-Apo-y-caroten-6'-al

Class

Small Molecule

Description

(all-E)-6'-Apo-y-caroten-6'-al is found in garden tomato. (all-E)-6'-Apo-y-caroten-6'-al is isolated from Lycopersicon esculentum (tomato).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6'-apo-Psi,psi-carotenal	HMDB

Chemical Formula

C₃₂H₄₂O

Average Molecular Mass

442.675 g/mol

Monoisotopic Mass

442.324 g/mol

CAS Registry Number

22255-36-3

IUPAC Name

(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-4,8,13,17,21,25-hexamethylhexacosa-2,4,6,8,10,12,14,16,18,20,24-undecaenal

Traditional Name

(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-4,8,13,17,21,25-hexamethylhexacosa-2,4,6,8,10,12,14,16,18,20,24-undecaenal

SMILES

CC(C)=CCC\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\C=O

InChI Identifier

InChI=1S/C32H42O/c1-27(2)15-10-18-30(5)21-13-23-31(6)22-11-19-28(3)16-8-9-17-29(4)20-12-24-32(7)25-14-26-33/h8-9,11-17,19-26H,10,18H2,1-7H3/b9-8+,19-11+,20-12+,23-13+,25-14+,28-16+,29-17+,30-21+,31-22+,32-24+

InChI Key

ZXEPHOYZDSLBJV-CQOAVJQGSA-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
Fatty aldehyde
Fatty acyl
Enal
Alpha,beta-unsaturated aldehyde
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	0.00068 g/L	ALOGPS
logP	7.99	ALOGPS
logP	8.38	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	160.12 m³·mol⁻¹	ChemAxon
Polarizability	58.24 Å³	ChemAxon
Number of Rings	0	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	splash10-004i-8127900000-e7c58aac36481030e74a	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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	splash10-002f-0313900000-ac740da3199059e2f0ee	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fas-4889300000-93c8762da9f3325c878b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ldj-9357200000-ff67534a4b2181245923	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0000900000-9a5cb90d9f59ed429551	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01ox-0000900000-24417ced4c5ad5e80d25	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0005-5339600000-86cece6b6fb7a9cfd3f9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-1103900000-7131c3e11d6d6e0d2644	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9417800000-1cc6442ef23ead75b065	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0avi-0319100000-7a4195d27f8623be4416	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0039300000-265e8317cd95bc1b5b7f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00lu-4039100000-5b8e87a5a6208a9d8a06	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0kdl-9766100000-7f7bd392f90fafdfb89a	Spectrum