Record Information
Version1.0
Creation date2010-04-08 22:15:02 UTC
Update date2019-11-26 03:18:57 UTC
Primary IDFDB020458
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameVeranisatin A
DescriptionVeranisatin A belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Based on a literature review a small amount of articles have been published on Veranisatin A.
CAS Number153445-92-2
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility30.6 g/LALOGPS
logP-0.67ALOGPS
logP-1.4ChemAxon
logS-1ALOGPS
pKa (Strongest Acidic)11.92ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area122.52 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity76.85 m³·mol⁻¹ChemAxon
Polarizability32.44 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC16H22O8
IUPAC name5',7',11'-trihydroxy-7'-(methoxymethyl)-2'-methyl-9'-oxaspiro[oxetane-3,6'-tricyclo[6.3.1.0¹,⁵]dodecane]-4,10'-dione
InChI IdentifierInChI=1S/C16H22O8/c1-8-3-4-16(21)13(8)5-9(24-11(18)10(13)17)15(20,7-22-2)14(16)6-23-12(14)19/h8-10,17,20-21H,3-7H2,1-2H3
InChI KeyLXPKORXZVZPYLY-UHFFFAOYSA-N
Isomeric SMILESCOCC1(O)C2CC3(C(C)CCC3(O)C11COC1=O)C(O)C(=O)O2
Average Molecular Weight342.3411
Monoisotopic Molecular Weight342.13146768
Classification
Description Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene lactones
Direct ParentTerpene lactones
Alternative Parents
Substituents
  • Terpene lactone
  • Sesquiterpenoid
  • Prezizaane sesquiterpenoid
  • Delta valerolactone
  • Delta_valerolactone
  • Dicarboxylic acid or derivatives
  • Oxane
  • Beta_propiolactone
  • Cyclic alcohol
  • Tertiary alcohol
  • Secondary alcohol
  • Oxetane
  • Carboxylic acid ester
  • Lactone
  • Organoheterocyclic compound
  • Polyol
  • Carboxylic acid derivative
  • Oxacycle
  • Dialkyl ether
  • Ether
  • Organic oxygen compound
  • Alcohol
  • Organic oxide
  • Carbonyl group
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

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-MSVeranisatin A, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-9554000000-7cd9a35159d66a316e24Spectrum
Predicted GC-MSVeranisatin A, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-5010590000-cb7fe1c72a77b57d3ba8Spectrum
Predicted GC-MSVeranisatin A, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004l-0059000000-4f2363e51e8048b5ae2f2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-056u-3069000000-52596927117a081b6f8e2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-1000-6190000000-6f07dc1d7baa84be7d092015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0095000000-5bc39dee456cf8c9faab2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0005-0096000000-8667399f0f153515f0012015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01bc-9080000000-30bd669309e375fe4e052015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0009000000-d00be0fe1a34bea409d22021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-1090000000-da5673976e1585df18762021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06dm-9340000000-93c2ed617f9d979cbcaa2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0009000000-6eb291ad9411e35a723d2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0139000000-e23a21e314541a75acdb2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01vp-7259000000-2a5f2255d7bd7974c7482021-09-23View Spectrum
NMRNot Available
ChemSpider ID113409
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID127870
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40663
CRC / DFC (Dictionary of Food Compounds) IDMSQ49-S:MSQ49-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
Processing...
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