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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:38:00 UTC
Update Date2022-03-07 02:52:37 UTC
HMDB IDHMDB0030621
Secondary Accession Numbers
  • HMDB30621
Metabolite Identification
Common NameOxyisocyclointegrin
DescriptionOxyisocyclointegrin belongs to the class of organic compounds known as benzoxepines. These are organic compounds containing a benzene ring fused to an oxepine ring (an unsaturated seven-membered heterocycle with one oxygen atom replacing a carbon atom). Thus, oxyisocyclointegrin is considered to be a flavonoid. Based on a literature review very few articles have been published on Oxyisocyclointegrin.
Structure
Thumb
Synonyms
ValueSource
6,7-Dihydro-3,9-dihydroxy-6-(1-hydroxy-1-methylethyl)-11-methoxy-8H-[1]benzopyrano[3,2-D][1]benzoxepin-8-oneHMDB
Chemical FormulaC21H20O7
Average Molecular Weight384.3793
Monoisotopic Molecular Weight384.120902994
IUPAC Name5,14-dihydroxy-9-(2-hydroxypropan-2-yl)-16-methoxy-8,19-dioxatetracyclo[9.8.0.0²,⁷.0¹³,¹⁸]nonadeca-1(11),2(7),3,5,13,15,17-heptaen-12-one
Traditional Name5,14-dihydroxy-9-(2-hydroxypropan-2-yl)-16-methoxy-8,19-dioxatetracyclo[9.8.0.0²,⁷.0¹³,¹⁸]nonadeca-1(11),2(7),3,5,13,15,17-heptaen-12-one
CAS Registry Number60791-47-1
SMILES
COC1=CC(O)=C2C(=O)C3=C(OC2=C1)C1=C(OC(C3)C(C)(C)O)C=C(O)C=C1
InChI Identifier
InChI=1S/C21H20O7/c1-21(2,25)17-9-13-19(24)18-14(23)7-11(26-3)8-16(18)28-20(13)12-5-4-10(22)6-15(12)27-17/h4-8,17,22-23,25H,9H2,1-3H3
InChI KeyCLBXZXANZHXYLN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoxepines. These are organic compounds containing a benzene ring fused to an oxepine ring (an unsaturated seven-membered heterocycle with one oxygen atom replacing a carbon atom).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzoxepines
Sub ClassNot Available
Direct ParentBenzoxepines
Alternative Parents
Substituents
  • Benzoxepine
  • Chromone
  • Benzopyran
  • 1-benzopyran
  • Anisole
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Pyranone
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • Vinylogous acid
  • Tertiary alcohol
  • Ether
  • Oxacycle
  • Alcohol
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxygen compound
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point251 - 252 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB002519
KNApSAcK IDC00013502
Chemspider ID24844334
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound44258671
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1821491
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .