Showing Compound alpha-Bisabolol oxide C (FDB017366)

Record Information

Version

1.0

Creation date

2010-04-08 22:13:03 UTC

Update date

2019-11-26 03:14:43 UTC

Primary ID

FDB017366

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

alpha-Bisabolol oxide C

Description

alpha-Bisabolol oxide C, also known as α-bisabolol oxide C, belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. alpha-Bisabolol oxide C has been detected, but not quantified in, several different foods, such as fats and oils, green tea, black tea, german camomiles (Matricaria recutita), and red tea. This could make alpha-bisabolol oxide C a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on alpha-Bisabolol oxide C.

CAS Number

59861-08-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
a-Bisabolol oxide C	Generator
Α-bisabolol oxide C	Generator
1,5-Bis(2-carboxyanilino)anthraquinone	HMDB
Bisabolol oxide C	HMDB
N,N'-(1,5-anthraquinonylene)dianthranilic acid	HMDB
N,N'-1,5-anthraquinonylenedi--anthranilic acid	HMDB
N,N'-1,5-anthraquinonylenedi-anthranilic acid	HMDB
Violet BN acid anthraquinone	HMDB
Vulcan violet BN	HMDB
alpha-Bisabolol oxide C	biospider
Anthranilic acid, N,N'-1,5-anthraquinonylenedi-	biospider
Anthranilic acid, N,N'-1,5-anthraquinonylenedi--	biospider
N,N'-(1,5-Anthraquinonylene)dianthranilic acid	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.15 g/L	ALOGPS
logP	3.64	ALOGPS
logP	3.01	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	13.99	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.46 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	70.95 m³·mol⁻¹	ChemAxon
Polarizability	28.51 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C15H26O2

IUPAC name

1,3-dimethyl-3-(4-methylpent-3-en-1-yl)-2-oxabicyclo[2.2.2]octan-6-ol

InChI Identifier

InChI=1S/C15H26O2/c1-11(2)6-5-8-14(3)12-7-9-15(4,17-14)13(16)10-12/h6,12-13,16H,5,7-10H2,1-4H3

InChI Key

YXKYEDPZIRLAKN-UHFFFAOYSA-N

Isomeric SMILES

CC(C)=CCCC1(C)OC2(C)CCC1CC2O

Average Molecular Weight

238.3657

Monoisotopic Molecular Weight

238.193280076

Classification

Description

Belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxanes

Sub Class

Not Available

Direct Parent

Oxanes

Alternative Parents

Substituents

Oxane
Cyclic alcohol
Secondary alcohol
Oxacycle
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Subcellular:

Source:

Food

Biological:

Plant

Role

Industrial application:

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 75.58%; H 10.99%; O 13.42%	DFC
Melting Point	Mp 99-100°	DFC
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	alpha-Bisabolol oxide C, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4i-9620000000-c99dda84adb0ad2da6e2	Spectrum
Predicted GC-MS	alpha-Bisabolol oxide C, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00bl-9130000000-7a75dc0ff2be3c2a2d8b	Spectrum
Predicted GC-MS	alpha-Bisabolol oxide C, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0290000000-e008269dc7833b2e566b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kr-4970000000-5393a92a8e2446bfeaca	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gb9-9600000000-52ace0f5559168d49f50	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0090000000-654ed5302e65b3a60e49	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0090000000-5758c383c882e69e0629	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0q2i-2940000000-de4dcd6832a649c261e8	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0490000000-592448e0397077774c5c	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001u-9110000000-b71e32fdc9c2df870ac6	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-067i-9000000000-59ba8cab0ad0b9ca86fd	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0090000000-e665f494a7390ebf108d	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0090000000-e665f494a7390ebf108d	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-0090000000-83bbce57b482778820d7	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

66490

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB38138

CRC / DFC (Dictionary of Food Compounds) ID

KXJ15-J:KXJ15-J

EAFUS ID

Not Available

Dr. Duke ID

ALPHA-BISABOLOLOXIDE-C

BIGG ID

Not Available

KNApSAcK ID

C00011653

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.

Showing Compound alpha-Bisabolol oxide C (FDB017366)

Structure for FDB017366 (alpha-Bisabolol oxide C)