Record Information
Version1.0
Creation date2010-04-08 22:08:10 UTC
Update date2018-05-28 22:47:10 UTC
Primary IDFDB008612
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name4-Nerolidylcatechol
DescriptionConstituent of Pothomorphe umbellata (pariparoba) and Pothomorphe peltata (Piperaceae). 4-Nerolidylcatechol is found in herbs and spices.
CAS Number74683-11-7
Structure
Thumb
Synonyms
SynonymSource
3-(3,4-Dihydroxyphenyl)-3,7,11-trimethyl-1,6,10-dodecatrieneHMDB
4-NerolidylcatecholMeSH
Predicted Properties
PropertyValueSource
Water Solubility0.0081 g/LALOGPS
logP6.49ALOGPS
logP6.37ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)9.26ChemAxon
pKa (Strongest Basic)-6.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity100.94 m³·mol⁻¹ChemAxon
Polarizability38.01 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC21H30O2
IUPAC name4-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol
InChI IdentifierInChI=1S/C21H30O2/c1-6-21(5,18-12-13-19(22)20(23)15-18)14-8-11-17(4)10-7-9-16(2)3/h6,9,11-13,15,22-23H,1,7-8,10,14H2,2-5H3/b17-11+
InChI KeyZBZZDHDWRSFLAY-GZTJUZNOSA-N
Isomeric SMILESCC(C)=CCC\C(C)=C\CCC(C)(C=C)C1=CC(O)=C(O)C=C1
Average Molecular Weight314.4617
Monoisotopic Molecular Weight314.224580204
Classification
Description belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentSesquiterpenoids
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 80.21%; H 9.62%; O 10.18%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]D +3.3 (c, 4 in CH2Cl2)DFC
Spectroscopic UV Data282 (e 2000) (MeOH)DFC
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-2930000000-5744e41784b4b3f1d870View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-0006-4325900000-a612e2078ad72b0e7e9bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0269000000-a34c785d7cd1d34cdde8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-3972000000-97ffd28b7f5fb930b2bbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gb9-9620000000-b3f9c53b93644d136fb3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0009000000-57aa690fbed4235f406aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0149000000-38c630048d77241a741dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4j-1490000000-3e3a9e0127649d71b9c6View in MoNA
ChemSpider ID4509046
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5352089
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31924
CRC / DFC (Dictionary of Food Compounds) IDDOK95-C:DOK95-C
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET 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