Showing Compound Ficus Latex peptide 2 (FDB002154)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:15 UTC

Update date

2019-11-26 02:57:05 UTC

Primary ID

FDB002154

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Ficus Latex peptide 2

Description

Flurbiprofen, also known as ansaid, belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. Flurbiprofen has been detected, but not quantified in, fruits. This could make flurbiprofen a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Flurbiprofen.

CAS Number

124925-14-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(+-)-2-Fluoro-a-methyl-4-biphenylacetate	Generator
(+-)-2-Fluoro-a-methyl-4-biphenylacetic acid	Generator
(+-)-2-Fluoro-alpha-methyl-4-biphenylacetate	Generator
(+-)-2-Fluoro-alpha-methyl-4-biphenylacetic acid	ChEBI
(+-)-2-Fluoro-α-methyl-4-biphenylacetate	Generator
(+-)-2-Fluoro-α-methyl-4-biphenylacetic acid	Generator
2-(2-Fluorobiphenyl-4-yl)propanoate	Generator
2-(2-Fluorobiphenyl-4-yl)propanoic acid	ChEBI
2-Fluoro-a-methyl-(1,1'-biphenyl)-4-acetate	Generator
2-Fluoro-a-methyl-(1,1'-biphenyl)-4-acetic acid	Generator

Showing 1 to 10 of 57 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.025 g/L	ALOGPS
logP	3.57	ALOGPS
logP	3.94	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	4.42	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	3	ChemAxon
Refractivity	67.29 m³·mol⁻¹	ChemAxon
Polarizability	25.23 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

C15H13FO2

IUPAC name

2-{2-fluoro-[1,1'-biphenyl]-4-yl}propanoic acid

InChI Identifier

InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)

InChI Key

SYTBZMRGLBWNTM-UHFFFAOYSA-N

Isomeric SMILES

CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1

Average Molecular Weight

244.2609

Monoisotopic Molecular Weight

244.089957865

Classification

Description

Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenyls and derivatives

Direct Parent

Biphenyls and derivatives

Alternative Parents

Substituents

Biphenyl
2-phenylpropanoic-acid
P-cymene
Aromatic monoterpenoid
Monocyclic monoterpenoid
Monoterpenoid
Fluorobenzene
Halobenzene
Aryl halide
Aryl fluoride
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organofluoride
Organohalogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

fluorobiphenyl (CHEBI:5130 )

Ontology

Physiological effect

Health effect:

Health condition:

Nervous system disorders:

Fainting

General disorders and administration site conditions:

Pain

Gastrointestinal disorders:

Observation:

Drowsiness

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Biofluid and excreta:

Subcellular:

Cell and elements:

Extracellular

Role

Industrial application:

Drug

Pharmaceutical industry:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 60.17%; H 8.14%; N 13.58%; O 18.10%	DFC
Melting Point	Not Available
Optical Rotation	[a]25D -77 (c, 0.8 in H2O)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Ficus Latex peptide 2, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0002-2940000000-9f5fff7c7dd3930840ab	Spectrum
Predicted GC-MS	Ficus Latex peptide 2, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0fft-9531000000-d8e1afedb8496d7ccae1	Spectrum
Predicted GC-MS	Ficus Latex peptide 2, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Ficus Latex peptide 2, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Ficus Latex peptide 2, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Ficus Latex peptide 2, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-002b-0900000000-1c9889f5fc33443c7b3b	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-002b-0900000000-1791423706be24cc354b	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-0229-3920000000-b822873abe0cc77b6500	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - , positive	splash10-002b-0900000000-1791423706be24cc354b	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - , positive	splash10-002b-0900000000-1c9889f5fc33443c7b3b	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - , positive	splash10-004i-2900000000-d74a9b309815da3ba05d	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-0002-0900000000-be4ed0fe252134b8d5d0	2021-09-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0290000000-a84327eef03dc68e08c6	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0890000000-8fb4c7dcd6ef32ab325b	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00ba-2910000000-570b59a950d65dd4631e	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0390000000-68c52b6d3396c526a75c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0005-1950000000-7014af9c0d6f2fc23c18	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00fr-5910000000-9a60410e16b662ddcff0	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0090000000-cbd4141a005693f2c6aa	2021-10-11	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0940000000-f30f7aa21a68a7f1ab95	2021-10-11	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0900000000-2bf6ee99259baef46083	2021-10-11	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-002b-0910000000-b3fba75f1be1c305f3d6	2021-10-11	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0900000000-f48dedd82d182cffdfbf	2021-10-11	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fi0-0900000000-150de333ffe505b0359d	2021-10-11	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

CGF28-W:CGF28-W

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

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

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Food	Content Range	Average	Reference

Processing...

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

Showing Compound Ficus Latex peptide 2 (FDB002154)

Structure for FDB002154 (Ficus Latex peptide 2)