Back to Compounds

Showing Compound Piperochromenoic acid (FDB020426)

Record Information
Version1.0
Creation date2010-04-08 22:15:01 UTC
Update date2019-11-26 03:18:55 UTC
Primary IDFDB020426
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePiperochromenoic acid
DescriptionPiperochromenoic acid, also known as piperochromenoate, belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Based on a literature review a small amount of articles have been published on Piperochromenoic acid.
CAS Number110979-01-6
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
PiperochromenoateGenerator
2-(4,8-Dimethyl-3,7-nonadienyl)-2-methyl-2H-1-benzopyran-6-carboxylic acid, 9ciHMDB
2-[(3E)-4,8-Dimethylnona-3,7-dien-1-yl]-2-methyl-2H-chromene-6-carboxylateGenerator
2-(4,8-Dimethyl-3,7-nonadienyl)-2-methyl-2H-1-benzopyran-6-carboxylic acid, 9CIdb_source
Predicted Properties
PropertyValueSource
Water Solubility0.0016 g/LALOGPS
logP6.27ALOGPS
logP5.93ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)4.3ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity105.24 m³·mol⁻¹ChemAxon
Polarizability39.98 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC22H28O3
IUPAC name2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-2-methyl-2H-chromene-6-carboxylic acid
InChI IdentifierInChI=1S/C22H28O3/c1-16(2)7-5-8-17(3)9-6-13-22(4)14-12-18-15-19(21(23)24)10-11-20(18)25-22/h7,9-12,14-15H,5-6,8,13H2,1-4H3,(H,23,24)/b17-9+
InChI KeyMSDAWPKHHPLFBC-RQZCQDPDSA-N
Isomeric SMILESCC(C)=CCC\C(C)=C\CCC1(C)OC2=CC=C(C=C2C=C1)C(O)=O
Average Molecular Weight340.4559
Monoisotopic Molecular Weight340.203844762
Classification
Description Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentBicyclic monoterpenoids
Alternative Parents
Substituents
  • Aromatic monoterpenoid
  • Benzopyran
  • Bicyclic monoterpenoid
  • 1-benzopyran
  • Alkyl aryl ether
  • Benzenoid
  • Oxacycle
  • Carboxylic acid derivative
  • Carboxylic acid
  • Ether
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 77.61%; H 8.29%; O 14.10%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]34D +8 (c, 1 in CHCl3)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSPiperochromenoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-002r-5924000000-f1813348228a5dc931b1Spectrum
Predicted GC-MSPiperochromenoic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-02ft-7659000000-af62c1491bb30b44c464Spectrum
Predicted GC-MSPiperochromenoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-006y-0449000000-a9357e4604a23c5e6b1e2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0pis-2911000000-1477a98b8b68ee1146a52017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aor-8920000000-241ad46f7a38884be4c02017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0039000000-cfc8a48f55d09a7a14482017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000b-0297000000-6e6e6acf0f535f322cf62017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00n3-2972000000-7a93953dd8388f0ba9052017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0009000000-0b542547fa4ff7747c312021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0329000000-39536949665b73f6f34b2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00n1-1932000000-693c43f9094464d5f78b2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052f-1194000000-9ec05ce5c76206a43af22021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f9t-6390000000-0d7014b40032459841302021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05rc-5900000000-ea62a4075c503bb301e32021-09-25View 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 IDHMDB40635
CRC / DFC (Dictionary of Food Compounds) IDMSK65-Q:MSK65-Q
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