ContaminantDB: Isohelianol

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

Record Information

Version

1.0

Creation Date

2016-05-25 23:32:40 UTC

Update Date

2016-11-09 01:18:24 UTC

Accession Number

CHEM027168

Identification

Common Name

Isohelianol

Class

Small Molecule

Description

Helianol is found in fats and oils. Helianol 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
19(10->9)-abeo-3,4-secoeupha-4,24-dien-3-ol	HMDB

Chemical Formula

C₃₀H₅₂O

Average Molecular Mass

428.733 g/mol

Monoisotopic Mass

428.402 g/mol

CAS Registry Number

203570-12-1

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]propan-1-ol

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]propan-1-ol

SMILES

CC(CCC=C(C)C)C1CCC2(C)C3CCC(C(CCCO)C3(C)CCC12C)=C(C)C

InChI Identifier

InChI=1S/C30H52O/c1-21(2)11-9-12-23(5)25-16-17-30(8)27-15-14-24(22(3)4)26(13-10-20-31)28(27,6)18-19-29(25,30)7/h11,23,25-27,31H,9-10,12-20H2,1-8H3

InChI Key

PDGUDHUKTNJAMM-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
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
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	0.00022 g/L	ALOGPS
logP	8.11	ALOGPS
logP	8.11	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	16.86	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	136.89 m³·mol⁻¹	ChemAxon
Polarizability	55.48 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	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	splash10-03di-3219500000-eb6b8f4058ebe2ac3a5e	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00ri-5123900000-a77a74c7b495a8732b49	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	splash10-01t9-0005900000-318b5ffba54b0a2e9a92	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03xu-2119300000-dd10d1c3644d404079d7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-1000-4359100000-98c14a9150b1a87dd52c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0001900000-77f45f8962ec44ee0efd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-1005900000-ce8c29c5838651aa727e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-4009300000-a7b65202f48c364827de	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a5m-9106100000-8de69b2c5731a72ea85a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0aou-9122000000-5c138f3680bb1af96d31	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0aou-9341000000-3cc6ab32a2d38dc74872	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0000900000-ed006f256d0151ef0614	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0000900000-dd6cc0e3ee21de0b500a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004j-3009700000-e14a6ea4bc0d23c24683	Spectrum