Back to Compounds

Showing Compound 21-Hydroxyisoglabrolide (FDB019318)

Record Information
Version1.0
Creation date2010-04-08 22:14:16 UTC
Update date2019-11-26 03:17:23 UTC
Primary IDFDB019318
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name21-Hydroxyisoglabrolide
Description21-Hydroxyisoglabrolide belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on 21-Hydroxyisoglabrolide.
CAS Number18184-25-3
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.0018 g/LALOGPS
logP4.11ALOGPS
logP4.46ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)14.44ChemAxon
pKa (Strongest Basic)-0.84ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.83 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity133.67 m³·mol⁻¹ChemAxon
Polarizability55.34 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC30H44O5
IUPAC name9,20-dihydroxy-6,10,10,14,15,18,21-heptamethyl-23-oxahexacyclo[19.2.1.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-2-ene-4,22-dione
InChI IdentifierInChI=1S/C30H44O5/c1-24(2)18-8-11-29(7)22(26(18,4)10-9-20(24)32)17(31)14-19-28(29,6)13-12-25(3)15-21(33)27(5)16-30(19,25)35-23(27)34/h14,18,20-22,32-33H,8-13,15-16H2,1-7H3
InChI KeyPTBIPWZVPOYGSK-UHFFFAOYSA-N
Isomeric SMILESCC12CC3(OC1=O)C1=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC4(C)C1(C)CCC3(C)CC2O
Average Molecular Weight484.6674
Monoisotopic Molecular Weight484.318874518
Classification
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTriterpenoids
Direct ParentTriterpenoids
Alternative Parents
Substituents
  • Triterpenoid
  • Caprolactone
  • Cyclohexenone
  • Oxepane
  • Gamma butyrolactone
  • Cyclic alcohol
  • Tetrahydrofuran
  • Carboxylic acid ester
  • Ketone
  • Secondary alcohol
  • Lactone
  • Carboxylic acid derivative
  • Oxacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organic oxide
  • Alcohol
  • Organic oxygen compound
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS21-Hydroxyisoglabrolide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-066r-0212900000-4c200fb8bcd773f7bd3eSpectrum
Predicted GC-MS21-Hydroxyisoglabrolide, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03di-1032029000-6014ca8021ee25505fc8Spectrum
Predicted GC-MS21-Hydroxyisoglabrolide, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS21-Hydroxyisoglabrolide, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014j-0000900000-9a92a39640ada3fa714d2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kb-0021900000-a5ad065f669d4d4944c12015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kv-3293800000-59c3a3dac4e56e6778ad2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0000900000-774b68f49721797f99c62015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00m0-0000900000-583a9c95ade0051d55d12015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00dr-0211900000-0449d3769e4e080d279a2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kr-0000900000-5969d38d0a878b2e08492021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000900000-72f90da1fc7f022d76252021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014r-2924100000-d5fc1e7714c6003bb1142021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0000900000-424bba629934fef50ccd2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0000900000-9fb05dc23ac518c4d1c72021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-0001900000-16124d232aaeaa8f89c72021-09-24View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID19273
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39689
CRC / DFC (Dictionary of Food Compounds) IDLWP22-R:LWP24-T
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
Processing...
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