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Showing Compound Cyclocalopin B (FDB019461)

Record Information
Version1.0
Creation date2010-04-08 22:14:22 UTC
Update date2019-11-26 03:17:30 UTC
Primary IDFDB019461
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCyclocalopin B
DescriptionCyclocalopin B belongs to the class of organic compounds known as furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. Cyclocalopin B has been detected, but not quantified in, a few different foods, such as common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make cyclocalopin b a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cyclocalopin B.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility2.05 g/LALOGPS
logP1.28ALOGPS
logP0.73ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)11.74ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area108.36 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity91.71 m³·mol⁻¹ChemAxon
Polarizability37.85 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC19H26O8
IUPAC name6-(acetyloxy)-2'-hydroxy-2',4,4'-trimethyl-7'-oxo-2',3'a,4',5',7',7'a-hexahydrospiro[cyclohexane-1,3'-furo[2,3-c]pyra]-3-en-5-yl acetate
InChI IdentifierInChI=1S/C19H26O8/c1-9-6-7-19(16(26-12(4)21)14(9)25-11(3)20)13-10(2)8-24-17(22)15(13)27-18(19,5)23/h6,10,13-16,23H,7-8H2,1-5H3
InChI KeyOAMXBKFTDLDKCN-UHFFFAOYSA-N
Isomeric SMILESCC1COC(=O)C2OC(C)(O)C3(CC=C(C)C(OC(C)=O)C3OC(C)=O)C12
Average Molecular Weight382.4049
Monoisotopic Molecular Weight382.162767808
Classification
Description Belongs to the class of organic compounds known as furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassFuropyrans
Sub ClassNot Available
Direct ParentFuropyrans
Alternative Parents
Substituents
  • Furopyran
  • Tricarboxylic acid or derivatives
  • Delta valerolactone
  • Delta_valerolactone
  • Oxane
  • Pyran
  • Furan
  • Tetrahydrofuran
  • Lactone
  • Hemiacetal
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Oxacycle
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

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-MSCyclocalopin B, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-1359000000-e07fb0fe0ec94e962ac3Spectrum
Predicted GC-MSCyclocalopin B, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000l-5219300000-e8a9534ba5b4bf4d2a8bSpectrum
Predicted GC-MSCyclocalopin B, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-008c-0019000000-c79e871f1ef2c2304ca32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00ec-0249000000-07bd4b994825f30b2db32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01xc-9776000000-a673840c9a490e1b549c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0019-1029000000-3c6bf81795d18511f6cc2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05br-3159000000-6eb9ac31f0219798b2142016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9072000000-74c1a13f63a0dcc0767c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0009000000-8b747d803f9596fc32a92021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0249000000-7d4d16fcdb5de368c1982021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0btc-7973000000-a015b1b539e9d83d9ee92021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0009000000-2b445fa388a881a1fcbb2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-053r-3029000000-c11269dd7a045f8890942021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9222000000-3b7ecced0087824b01ea2021-09-22View Spectrum
NMRNot 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 IDHMDB39811
CRC / DFC (Dictionary of Food Compounds) IDLZF40-S:LZF40-S
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
Common mushroomExpected but not quantifiedNot AvailableDFC CODES
Oyster mushroomExpected but not quantifiedNot AvailableDFC CODES
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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