Np mrd loader

Record Information
Version2.0
Created at2022-03-17 20:55:16 UTC
Updated at2022-03-17 20:55:16 UTC
NP-MRD IDNP0048361
Secondary Accession NumbersNone
Natural Product Identification
Common NameCyclocalamin
DescriptionPiperenol B belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Piperenol B is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Piperenol B has been detected, but not quantified in, herbs and spices. Cyclocalamin is found in Citrus reticulata var. austera x Fortunella sp. and Skimmia japonica. This could make piperenol b a potential biomarker for the consumption of these foods.
Structure
Thumb
Synonyms
ValueSource
Methyl 2-[7-(furan-3-yl)-18-hydroxy-1,8,12,15,15-pentamethyl-5,17-dioxo-3,6,14-trioxapentacyclo[9.7.0.0²,⁴.0²,⁸.0¹²,¹⁶]octadecan-13-yl]acetic acidGenerator
Chemical FormulaC27H34O9
Average Mass502.5535 Da
Monoisotopic Mass502.22028 Da
IUPAC Namemethyl 2-[7-(furan-3-yl)-18-hydroxy-1,8,12,15,15-pentamethyl-5,17-dioxo-3,6,14-trioxapentacyclo[9.7.0.0²,⁴.0²,⁸.0¹²,¹⁶]octadecan-13-yl]acetate
Traditional Namemethyl 2-[7-(furan-3-yl)-18-hydroxy-1,8,12,15,15-pentamethyl-5,17-dioxo-3,6,14-trioxapentacyclo[9.7.0.0²,⁴.0²,⁸.0¹²,¹⁶]octadecan-13-yl]acetate
CAS Registry Number74751-39-6
SMILES
COC(=O)CC1OC(C)(C)C2C(=O)C(O)C3(C)C(CCC4(C)C(OC(=O)C5OC345)C3=COC=C3)C12C
InChI Identifier
InChI=1S/C27H34O9/c1-23(2)18-17(29)19(30)26(5)14(25(18,4)15(35-23)11-16(28)32-6)7-9-24(3)20(13-8-10-33-12-13)34-22(31)21-27(24,26)36-21/h8,10,12,14-15,18-21,30H,7,9,11H2,1-6H3
InChI KeyQZEZEIDFGQZYKE-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Citrus reticulataFooDB
Citrus reticulata var. austera x Fortunella sp.Plant
Skimmia japonicaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentBenzoic acid esters
Alternative Parents
Substituents
  • Benzoate ester
  • Benzoyl
  • Dicarboxylic acid or derivatives
  • Cyclitol or derivatives
  • Tertiary alcohol
  • Secondary alcohol
  • Carboxylic acid ester
  • Polyol
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.22ALOGPS
logP2.33ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)12.86ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area124.8 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity122.44 m³·mol⁻¹ChemAxon
Polarizability51.54 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0039617
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019245
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14890283
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available