Showing Compound beta-Costic acid (FDB014544)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:20 UTC

Update date

2019-11-26 03:10:18 UTC

Primary ID

FDB014544

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

beta-Costic acid

Description

beta-Costic acid, also known as b-costate or β-costic acid, belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton. Based on a literature review a small amount of articles have been published on beta-Costic acid.

CAS Number

3650-43-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
b-Costate	Generator
b-Costic acid	Generator
beta-Costate	Generator
Β-costate	Generator
Β-costic acid	Generator
4(15),11(13)-Selinadien-12-Oic acid	HMDB
Costic acid	HMDB
Costus acid	HMDB
D-arabino-Hexose, 2-deoxy-, diethyl dithioacetal	HMDB
2-(4a-Methyl-8-methylidene-decahydronaphthalen-2-yl)prop-2-enoate	Generator
4(15),11(13)-Selinadien-12-oic acid	db_source
D-arabino-hexose, 2-deoxy-, Diethyl Dithioacetal	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.013 g/L	ALOGPS
logP	3.78	ALOGPS
logP	3.77	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	5.05	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	68.1 m³·mol⁻¹	ChemAxon
Polarizability	27.11 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

C15H22O2

IUPAC name

2-(4a-methyl-8-methylidene-decahydronaphthalen-2-yl)prop-2-enoic acid

InChI Identifier

InChI=1S/C15H22O2/c1-10-5-4-7-15(3)8-6-12(9-13(10)15)11(2)14(16)17/h12-13H,1-2,4-9H2,3H3,(H,16,17)

InChI Key

UJQGVDNQDFTTLZ-UHFFFAOYSA-N

Isomeric SMILES

CC12CCCC(=C)C1CC(CC2)C(=C)C(O)=O

Average Molecular Weight

234.334

Monoisotopic Molecular Weight

234.161979948

Classification

Description

Belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids

Alternative Parents

Substituents

Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoid
Monocarboxylic acid or derivatives
Carboxylic acid
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

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Cell and elements:

Extracellular

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 76.88%; H 9.46%; O 13.66%	DFC
Melting Point	Mp 87-88°	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	[a]D +23.4 (c, 3 in CHCl3)	DFC
Spectroscopic UV Data	[neutral] lmax 210 (e 5030) (MeOH) (Berdy)	DFC
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	beta-Costic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-05ui-0930000000-81fdcba102578ca6359f	Spectrum
Predicted GC-MS	beta-Costic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00g3-2980000000-0e8bf46e2d155eb7aa8a	Spectrum
Predicted GC-MS	beta-Costic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	beta-Costic acid, 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-0690000000-d08f1db3f1aa11b752ac	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-2920000000-2679f0ed5beb4f0099b4	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014r-6910000000-0b902bd30163c5c30828	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0390000000-de032c570ed1c40baa6a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0019-1950000000-8deb01b1d08fbc751152	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-02ms-4910000000-27667bbc29f8f3cf5950	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01p9-0930000000-269bf77ec2d0c19ae751	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01ba-3900000000-50eda5b044523cb3e4d7	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9400000000-5f1ba3f968107f2d4d2a	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01p9-0910000000-d26cda591f64a7187dd6	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0900000000-fdb9aa39700e9a1c715c	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0079-1900000000-25d705570811dc102d17	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

6451579

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB35794

CRC / DFC (Dictionary of Food Compounds) ID

JRX48-M:JRX48-M

EAFUS ID

Not Available

Dr. Duke ID

COSTIC-ACID

BIGG ID

Not Available

KNApSAcK ID

C00012727

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

Descriptor	ID	Definition	Reference
anti bacterial	33282	A substance that kills or slows the growth of bacteria.	DUKE
pesticide	25944	Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.	DUKE