Euglobal IVa (CHEM023649)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:12:30 UTC
Update Date2016-11-09 01:17:45 UTC
Accession NumberCHEM023649
Identification
Common NameEuglobal IVa
ClassSmall Molecule
DescriptionEuglobal IVb is a constituent of Eucalyptus globulus (Tasmanian blue gum)
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
(±)-6-methyl-5-hepten-2-yl acetic acidHMDB
1,5-Dimethylhex-4-enyl acetateHMDB
5-Hepten-2-ol, 6-methyl-, 2-acetateHMDB
5-Hepten-2-ol, 6-methyl-, acetateHMDB
6-Methyl-5-hepten-2-ol, acetateHMDB
Chemical FormulaC28H38O5
Average Molecular Mass454.598 g/mol
Monoisotopic Mass454.272 g/mol
CAS Registry Number77794-65-1
IUPAC Name(7Z)-15,17-dihydroxy-3,3,7,11-tetramethyl-19-(2-methylpropyl)-12-oxatetracyclo[9.8.0.0²,⁴.0¹³,¹⁸]nonadeca-7,13(18),14,16-tetraene-14,16-dicarbaldehyde
Traditional Name(7Z)-15,17-dihydroxy-3,3,7,11-tetramethyl-19-(2-methylpropyl)-12-oxatetracyclo[9.8.0.0²,⁴.0¹³,¹⁸]nonadeca-7,13(18),14,16-tetraene-14,16-dicarbaldehyde
SMILESCC(C)CC1C2C3C(CC\C(C)=C/CCC2(C)OC2=C1C(O)=C(C=O)C(O)=C2C=O)C3(C)C
InChI IdentifierInChI=1S/C28H38O5/c1-15(2)12-17-21-25(32)18(13-29)24(31)19(14-30)26(21)33-28(6)11-7-8-16(3)9-10-20-23(22(17)28)27(20,4)5/h8,13-15,17,20,22-23,31-32H,7,9-12H2,1-6H3/b16-8-
InChI KeyXJFLMCYKZVYATJ-PXNMLYILSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzopyrans
Sub Class1-benzopyrans
Direct Parent1-benzopyrans
Alternative Parents
Substituents
  • 1-benzopyran
  • Aryl-aldehyde
  • Alkyl aryl ether
  • Benzenoid
  • Vinylogous acid
  • Oxacycle
  • Ether
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aldehyde
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0046 g/LALOGPS
logP5.6ALOGPS
logP8.01ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)6.88ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.83 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity132.23 m³·mol⁻¹ChemAxon
Polarizability50.8 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01p6-4003900000-7ad70b5b22b38f6d3fb9Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-001i-2400090000-c35053c3805935932407Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0020900000-6df94a6be302bb301db2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4r-4053900000-3c1d47ed2e5a0587f258Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-1009-9342200000-3df50008cdc79c09482aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0000900000-1f326c781a0d0ebc2cc4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0000900000-11bf6179c10a0bf41ba8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-02cl-3249700000-ad1325ef396b7bf73e7dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0001900000-cb111fe5f8e419e81be0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0bt9-0011900000-ae95e0e948dd2fd0b70fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gvo-5439500000-5bea6f4371d01557a2c1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0000900000-0db53eae8610a0e47ec3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0000900000-af4793f0397f2a7fe3fbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f83-4097800000-dfc45b1499122dfcd997Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0030035
FooDB IDFDB001336
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35013119
ChEBI ID175628
PubChem Compound ID131750946
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.