ContaminantDB: Heliannuol D

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

Record Information

Version

1.0

Creation Date

2016-05-26 00:54:29 UTC

Update Date

2016-11-09 01:18:49 UTC

Accession Number

CHEM029075

Identification

Common Name

Heliannuol D

Class

Small Molecule

Description

Heliannuol D is found in fats and oils. Heliannuol D 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
(+)-Heliannuol D	HMDB
2'-Deoxytetrahydrouridine	HMDB
3,4,5,6-Tetrahydrodeoxyuridine	HMDB
5,10-Epoxy-1,3,5-bisabolatriene-2,11-diol	HMDB
tetrahydro-2'-Deoxyuridine	HMDB
THDU	HMDB
Heliannuol D	MeSH

Chemical Formula

C₁₅H₂₂O₃

Average Molecular Mass

250.333 g/mol

Monoisotopic Mass

250.157 g/mol

CAS Registry Number

161730-09-2

IUPAC Name

2-(2-hydroxypropan-2-yl)-5,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-7-ol

Traditional Name

2-(2-hydroxypropan-2-yl)-5,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-7-ol

SMILES

CC1CCC(OC2=C1C=C(O)C(C)=C2)C(C)(C)O

InChI Identifier

InChI=1S/C15H22O3/c1-9-5-6-14(15(3,4)17)18-13-7-10(2)12(16)8-11(9)13/h7-9,14,16-17H,5-6H2,1-4H3

InChI Key

BIIJJHXLFCDTIZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzoxepines. These are organic compounds containing a benzene ring fused to an oxepine ring (an unsaturated seven-membered heterocycle with one oxygen atom replacing a carbon atom).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzoxepines

Sub Class

Not Available

Direct Parent

Benzoxepines

Alternative Parents

Substituents

Benzoxepine
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Tertiary alcohol
Oxacycle
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	0.28 g/L	ALOGPS
logP	3.1	ALOGPS
logP	3.31	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	10.34	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.69 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	71.62 m³·mol⁻¹	ChemAxon
Polarizability	28.35 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-0a4i-9430000000-c15af6ea487892967c42	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-003r-4819000000-e0d6ff3170a90bbd55cf	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	splash10-0ue9-0190000000-22940b2433c959e094aa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0uyi-0890000000-a8f0be99aab549be4dc0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05mk-4910000000-9710387b4c9a4fdd6bca	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0090000000-fe01d2b814324394b9f6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000t-0390000000-3b0ec7b6d97bb52ba913	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-3910000000-35e74680c9c1b2c7d29b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0390000000-d4861119f0d14d881e3e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0uk9-4970000000-a22ab8d5b1feaba56823	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0c03-5900000000-2e03514c7df437c96122	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0090000000-57a45c4032b87b6021b8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4j-9170000000-6fb7db989aaf4b090c74	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0596-7930000000-a109d21f0a27ee91a626	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0035137

FooDB ID

FDB013773

Phenol Explorer ID

Not Available

KNApSAcK ID

C00037241

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

9600106

ChEBI ID

174299

PubChem Compound ID

11425230

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

Heliannuol D (CHEM029075)

Structure for CHEM029075: Heliannuol D