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Showing Compound Glycinoeclepin C (FDB016017)

Record Information
Version1.0
Creation date2010-04-08 22:12:11 UTC
Update date2019-11-26 03:12:37 UTC
Primary IDFDB016017
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameGlycinoeclepin C
DescriptionGlycinoeclepin C belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Glycinoeclepin C is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.0081 g/LALOGPS
logP3.22ALOGPS
logP3.48ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)4.12ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area130.36 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity135.85 m³·mol⁻¹ChemAxon
Polarizability54.79 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC29H38O8
IUPAC name(4R,4aS,4bR,5R,9aR)-2-[(1E)-2-carboxy-2-methyleth-1-en-1-yl]-7-{[(1S,4S)-3,3-dimethyl-2-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]methyl}-5-hydroxy-4,4a,4b-trimethyl-2H,3H,4H,4aH,4bH,5H,6H,9aH-indeno[2,1-b]pyran-8-carboxylic acid
InChI IdentifierInChI=1S/C29H38O8/c1-14(23(31)32)9-17-10-15(2)27(5)21(36-17)12-18-22(24(33)34)16(11-19(30)28(18,27)6)13-29-8-7-20(37-29)26(3,4)25(29)35/h9,12,15,17,19-21,30H,7-8,10-11,13H2,1-6H3,(H,31,32)(H,33,34)/b14-9+/t15-,17?,19-,20+,21-,27-,28+,29+/m1/s1
InChI KeyQEICCHKVLICFMW-FRVSWPNOSA-N
Isomeric SMILESC[C@@H]1CC(O[C@@H]2C=C3C(C(O)=O)=C(C[C@]45CC[C@H](O4)C(C)(C)C5=O)C[C@@H](O)[C@@]3(C)[C@]12C)\C=C(/C)C(O)=O
Average Molecular Weight514.6072
Monoisotopic Molecular Weight514.256668192
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 Parents
Substituents
  • Sesquiterpenoid
  • Dicarboxylic acid or derivatives
  • 3-furanone
  • Oxane
  • Tetrahydrofuran
  • Ketone
  • Secondary alcohol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Dialkyl ether
  • Ether
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Alcohol
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
SpectraNot 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 IDHMDB37036
CRC / DFC (Dictionary of Food Compounds) IDKMB32-Z:KMB32-Z
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