ContaminantDB: Helianyl octanoate

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

Record Information

Version

1.0

Creation Date

2016-05-26 02:50:24 UTC

Update Date

2016-11-09 01:19:18 UTC

Accession Number

CHEM031683

Identification

Common Name

Helianyl octanoate

Class

Small Molecule

Description

Helianyl octanoate is found in fats and oils. Helianyl octanoate is a constituent of Helianthus annuus (sunflower).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Helianyl octanoic acid	Generator
3-[3a,5a,9b-Trimethyl-3-(6-methylhept-5-en-2-yl)-7-(propan-2-ylidene)-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl]propyl octanoic acid	HMDB

Chemical Formula

C₃₈H₆₆O₂

Average Molecular Mass

554.929 g/mol

Monoisotopic Mass

554.506 g/mol

CAS Registry Number

290305-83-8

IUPAC Name

3-[3a,5a,9b-trimethyl-3-(6-methylhept-5-en-2-yl)-7-(propan-2-ylidene)-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl]propyl octanoate

Traditional Name

3-[3a,5a,9b-trimethyl-3-(6-methylhept-5-en-2-yl)-7-(propan-2-ylidene)-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propyl octanoate

SMILES

CCCCCCCC(=O)OCCCC1C(CCC2C3(C)CCC(C(C)CCC=C(C)C)C3(C)CCC12C)=C(C)C

InChI Identifier

InChI=1S/C38H66O2/c1-10-11-12-13-14-20-35(39)40-27-16-19-33-31(29(4)5)21-22-34-36(33,7)25-26-37(8)32(23-24-38(34,37)9)30(6)18-15-17-28(2)3/h17,30,32-34H,10-16,18-27H2,1-9H3

InChI Key

AFZHQMQGUKDWSJ-UHFFFAOYSA-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 acid ester
Fatty acyl
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	4.8e-05 g/L	ALOGPS
logP	9.86	ALOGPS
logP	11.47	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	173.67 m³·mol⁻¹	ChemAxon
Polarizability	72.63 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0170-9316580000-ec047b37dfc2aa66360d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0bvi-1301390000-a055840a014c7b2f3a22	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-02di-9503720000-b4453744f70164a6f3f6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0aou-9113310000-acb79337cbfb23af01b3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0ufr-0700290000-3e79596026a802b599d7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004l-1900220000-4674c7362312c8aca8dd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-054o-9501300000-200662af37221a046b88	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-090r-9102130000-8504e463b7c1eb4855be	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0aor-9002200000-6ab57bf873fc863891cc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0aor-9002000000-4cb5a4c7854d346b6642	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0000090000-b22e0ce9cee71b6a4bb8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0001190000-6696b58e1e5ac18d2bbe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00mn-1409220000-4ee1f2f3009c6ada597e	Spectrum