Glycinoeclepin C (CHEM030662)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 02:03:59 UTC
Update Date2016-11-09 01:19:07 UTC
Accession NumberCHEM030662
Identification
Common NameGlycinoeclepin C
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(4S,4AR,4BS,5S,9as)-2-[(1E)-2-carboxy-2-methyleth-1-en-1-yl]-7-{[(1R,4R)-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-carboxylateGenerator
Chemical FormulaC29H38O8
Average Molecular Mass514.615 g/mol
Monoisotopic Mass514.257 g/mol
CAS Registry NumberNot Available
IUPAC Name(4S,4aR,4bS,5S,9aS)-2-[(1E)-2-carboxy-2-methyleth-1-en-1-yl]-7-{[(1R,4R)-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
Traditional Name(4S,4aR,4bS,5S,9aS)-2-[(1E)-2-carboxy-2-methyleth-1-en-1-yl]-7-{[(1R,4R)-3,3-dimethyl-2-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]methyl}-5-hydroxy-4,4a,4b-trimethyl-2H,3H,4H,5H,6H,9aH-indeno[2,1-b]pyran-8-carboxylic acid
SMILES[H]\C(=C(\C)C(O)=O)C1([H])C[C@]([H])(C)[C@@]2(C)[C@@]([H])(O1)C=C1C(C(O)=O)=C(C[C@@]34CC[C@@]([H])(O3)C(C)(C)C4=O)C[C@]([H])(O)[C@]21C
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+/m0/s1
InChI KeyQEICCHKVLICFMW-TZAKKOPJSA-N
Chemical Taxonomy
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
  • Oxane
  • 3-furanone
  • Dicarboxylic acid or derivatives
  • Tetrahydrofuran
  • Secondary alcohol
  • Ketone
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Dialkyl ether
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic 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 Solubility0.0081 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
Polarizability55.12 ųChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014j-0001920000-8171a48f69ecc18402b8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fk9-2104900000-4e8fa693c69b6fa923fcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0g6r-5229500000-105099fb690ca4b27ee4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-2201980000-eed603f1b19002c94566Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0uxr-1100910000-e12d1f61624b20d5d8bcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0uk9-8908600000-4f3932a8ae9d914b27ffSpectrum
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 IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available