Operculin VII (CHEM024053)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:27:46 UTC
Update Date2016-11-09 01:17:49 UTC
Accession NumberCHEM024053
Identification
Common NameOperculin VII
ClassSmall Molecule
DescriptionOperculin vii is a member of the class of compounds known as oligosaccharides. Oligosaccharides are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Operculin vii is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Operculin vii can be found in sweet potato, which makes operculin vii a potential biomarker for the consumption of this food product.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC68H120O25
Average Molecular Mass1337.665 g/mol
Monoisotopic Mass1336.812 g/mol
CAS Registry Number133019-98-4
IUPAC Name5-{[5-(decanoyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyl-2-({7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0³,⁸]hexacosan-6-yl}oxy)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl dodecanoate
Traditional Name5-{[5-(decanoyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyl-2-({7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0³,⁸]hexacosan-6-yl}oxy)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl dodecanoate
SMILESCCCCCCCCCCCC(=O)OC1C(OC2C(C)OC3OC4C(O)C(O)C(C)OC4OC(CCCCC)CCCCCCCCCC(=O)OC3C2O)OC(C)C(OC2OC(C)C(OC(=O)CCCCCCCCC)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O
InChI IdentifierInChI=1S/C68H120O25/c1-8-11-14-16-18-19-23-27-33-38-48(72)89-63-62(93-65-54(78)51(75)50(74)45(39-69)86-65)59(91-64-55(79)53(77)57(41(5)82-64)87-46(70)36-31-26-21-17-15-12-9-2)43(7)84-68(63)90-58-42(6)83-67-61(56(58)80)88-47(71)37-32-28-24-20-22-25-30-35-44(34-29-13-10-3)85-66-60(92-67)52(76)49(73)40(4)81-66/h40-45,49-69,73-80H,8-39H2,1-7H3
InChI KeySNOPFOASRYQPCY-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentOligosaccharides
Alternative Parents
Substituents
  • Oligosaccharide
  • Fatty acyl glycoside
  • Macrolide
  • Alkyl glycoside
  • Glycosyl compound
  • O-glycosyl compound
  • Tricarboxylic acid or derivatives
  • Fatty acid ester
  • Oxane
  • Fatty acyl
  • Secondary alcohol
  • Lactone
  • Carboxylic acid ester
  • Polyol
  • Acetal
  • Organoheterocyclic compound
  • Oxacycle
  • Carboxylic acid derivative
  • Primary alcohol
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • 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 Solubility0.059 g/LALOGPS
logP4.52ALOGPS
logP10.26ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)11.84ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count22ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area353.27 ŲChemAxon
Rotatable Bond Count33ChemAxon
Refractivity332.33 m³·mol⁻¹ChemAxon
Polarizability150.61 ųChemAxon
Number of Rings6ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-015a-4928050020-7d3e33d1f56ddef365a8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4s-1592030030-e67c50a6dff83b5ff04fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0291000101-0ee22c124b86b79b4efcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0309020000-d9a54be7dda5c66f6a39Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0gw0-2944000000-b67e7b628c4b64442932Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fk9-9832101152-4c8857c16da5e3a8c422Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002r-3907000000-5a20204a53be6f05d227Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01pa-9704010010-6be6a0b8ce8e9dcebb53Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0537-9300000000-f8856195a9cecbe48e5bSpectrum
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 IDFDB001824
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