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Showing Compound Ficus Latex peptide 2 (FDB002154)

Record Information
Version1.0
Creation date2010-04-08 22:05:15 UTC
Update date2019-11-26 02:57:05 UTC
Primary IDFDB002154
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameFicus Latex peptide 2
DescriptionFlurbiprofen, 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 Number124925-14-0
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
(+-)-2-Fluoro-alpha-methyl-4-biphenylacetic acidChEBI
2-(2-Fluorobiphenyl-4-yl)propanoic acidChEBI
2-Fluoro-alpha-methyl-(1,1'-biphenyl)-4-acetic acidChEBI
3-Fluoro-4-phenylhydratropic acidChEBI
AnsaidChEBI
(+-)-2-Fluoro-a-methyl-4-biphenylacetateGenerator
(+-)-2-Fluoro-a-methyl-4-biphenylacetic acidGenerator
(+-)-2-Fluoro-alpha-methyl-4-biphenylacetateGenerator
(+-)-2-Fluoro-α-methyl-4-biphenylacetateGenerator
(+-)-2-Fluoro-α-methyl-4-biphenylacetic acidGenerator
2-(2-Fluorobiphenyl-4-yl)propanoateGenerator
2-Fluoro-a-methyl-(1,1'-biphenyl)-4-acetateGenerator
2-Fluoro-a-methyl-(1,1'-biphenyl)-4-acetic acidGenerator
2-Fluoro-alpha-methyl-(1,1'-biphenyl)-4-acetateGenerator
2-Fluoro-α-methyl-(1,1'-biphenyl)-4-acetateGenerator
2-Fluoro-α-methyl-(1,1'-biphenyl)-4-acetic acidGenerator
3-Fluoro-4-phenylhydratropateGenerator
FLPHMDB
Allergan brand OF flurbiprofen sodiumMeSH, HMDB
Apotex brand OF flurbiprofenMeSH, HMDB
Klosterfrau brand OF flurbiprofenMeSH, HMDB
Knoll brand OF flurbiprofenMeSH, HMDB
Nu flurbiprofenMeSH, HMDB
Ratiopharm brand OF flurbiprofenMeSH, HMDB
Recordati brand OF flurbiprofenMeSH, HMDB
DobrofenMeSH, HMDB
FlugalinMeSH, HMDB
neo ArtrolMeSH, HMDB
novo FlurprofenMeSH, HMDB
novo-FlurprofenMeSH, HMDB
Nu-pharm brand OF flurbiprofenMeSH, HMDB
OcuflurMeSH, HMDB
CebutidMeSH, HMDB
FlubiprofenMeSH, HMDB
Flurbiprofen pfizer brandMeSH, HMDB
Flurbiprofen sodiumMeSH, HMDB
FrobenMeSH, HMDB
Froben SRMeSH, HMDB
Novopharm brand OF flurbiprofenMeSH, HMDB
Nu-flurbiprofenMeSH, HMDB
OcufenMeSH, HMDB
Pharm allergan brand OF flurbiprofen sodiumMeSH, HMDB
Pharm-allergan brand OF flurbiprofen sodiumMeSH, HMDB
Shire brand OF flurbiprofenMeSH, HMDB
Sodium, flurbiprofenMeSH, HMDB
ratio FlurbiprofenMeSH, HMDB
Abbott brand OF flurbiprofenMeSH, HMDB
apo FlurbiprofenMeSH, HMDB
apo-FlurbiprofenMeSH, HMDB
Cantabria brand OF flurbiprofenMeSH, HMDB
Crookes brand OF flurbiprofenMeSH, HMDB
FluriprobenMeSH, HMDB
Nu pharm brand OF flurbiprofenMeSH, HMDB
Pfizer brand OF flurbiprofenMeSH, HMDB
StrefenMeSH, HMDB
ratio-FlurbiprofenMeSH, HMDB
FLP 2db_source
Predicted Properties
PropertyValueSource
Water Solubility0.025 g/LALOGPS
logP3.57ALOGPS
logP3.94ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)4.42ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity67.29 m³·mol⁻¹ChemAxon
Polarizability25.23 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC15H13FO2
IUPAC name2-{2-fluoro-[1,1'-biphenyl]-4-yl}propanoic acid
InChI IdentifierInChI=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 KeySYTBZMRGLBWNTM-UHFFFAOYSA-N
Isomeric SMILESCC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1
Average Molecular Weight244.2609
Monoisotopic Molecular Weight244.089957865
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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBiphenyls and derivatives
Direct ParentBiphenyls 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 FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect

Health effect:

Disposition

Route of exposure:

Biological location:

Role

Industrial application:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 60.17%; H 8.14%; N 13.58%; O 18.10%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]25D -77 (c, 0.8 in H2O)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSFicus Latex peptide 2, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-2940000000-9f5fff7c7dd3930840abSpectrum
Predicted GC-MSFicus Latex peptide 2, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0fft-9531000000-d8e1afedb8496d7ccae1Spectrum
Predicted GC-MSFicus Latex peptide 2, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSFicus Latex peptide 2, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSFicus Latex peptide 2, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSFicus Latex peptide 2, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-qTof , Positivesplash10-002b-0900000000-1c9889f5fc33443c7b3b2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-qTof , Positivesplash10-002b-0900000000-1791423706be24cc354b2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-qTof , Positivesplash10-0229-3920000000-b822873abe0cc77b65002017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - , positivesplash10-002b-0900000000-1791423706be24cc354b2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - , positivesplash10-002b-0900000000-1c9889f5fc33443c7b3b2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - , positivesplash10-004i-2900000000-d74a9b309815da3ba05d2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Negativesplash10-0002-0900000000-be4ed0fe252134b8d5d02021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0290000000-a84327eef03dc68e08c62016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0890000000-8fb4c7dcd6ef32ab325b2016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ba-2910000000-570b59a950d65dd4631e2016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0390000000-68c52b6d3396c526a75c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0005-1950000000-7014af9c0d6f2fc23c182016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00fr-5910000000-9a60410e16b662ddcff02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0090000000-cbd4141a005693f2c6aa2021-10-11View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0940000000-f30f7aa21a68a7f1ab952021-10-11View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0900000000-2bf6ee99259baef460832021-10-11View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-002b-0910000000-b3fba75f1be1c305f3d62021-10-11View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0900000000-f48dedd82d182cffdfbf2021-10-11View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fi0-0900000000-150de333ffe505b0359d2021-10-11View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDCGF28-W:CGF28-W
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference