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Showing Compound 1,2-Anhydridoniveusin (FDB008826)

Record Information
Version1.0
Creation date2010-04-08 22:08:16 UTC
Update date2019-11-26 03:03:17 UTC
Primary IDFDB008826
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1,2-Anhydridoniveusin
Description1,2-Anhydridoniveusin belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a significant number of articles have been published on 1,2-Anhydridoniveusin.
CAS Number121519-08-2
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.71 g/LALOGPS
logP0.92ALOGPS
logP2.03ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)6.2ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area102.29 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity98.27 m³·mol⁻¹ChemAxon
Polarizability37.59 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC20H24O7
IUPAC name(2E)-1-hydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.0⁴,⁸]tetradeca-2,12-dien-9-yl (2E)-2-methylbut-2-enoate
InChI IdentifierInChI=1S/C20H24O7/c1-5-11(2)17(22)26-15-9-19(4)6-7-20(24,27-19)13(10-21)8-14-16(15)12(3)18(23)25-14/h5-8,14-16,21,24H,3,9-10H2,1-2,4H3/b11-5+,13-8+
InChI KeyZXQIVEHVNKQIIU-PZLJUMJASA-N
Isomeric SMILESC\C=C(/C)C(=O)OC1CC2(C)OC(O)(C=C2)\C(CO)=C\C2OC(=O)C(=C)C12
Average Molecular Weight376.4004
Monoisotopic Molecular Weight376.152203122
Classification
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Dicarboxylic acid or derivatives
  • Gamma butyrolactone
  • Dihydrofuran
  • Tetrahydrofuran
  • Enoate ester
  • Alpha,beta-unsaturated carboxylic ester
  • Lactone
  • Hemiacetal
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Oxacycle
  • Primary alcohol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Alcohol
  • 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-MS1,2-Anhydridoniveusin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-053r-9016000000-715afd4ab9db00969305Spectrum
Predicted GC-MS1,2-Anhydridoniveusin, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a59-9000200000-fb6b28b3bb876fc14513Spectrum
Predicted GC-MS1,2-Anhydridoniveusin, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS1,2-Anhydridoniveusin, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-056r-2029000000-a20218aeec7292e32d752017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6r-9085000000-7ee11c21518c3efc89142017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pe9-9030000000-668663bebbd1fda71bfd2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0019000000-71e4e708690d18b783342017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052b-3029000000-3d8bc756e882f245b3ae2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052k-4091000000-946ac772012a0b9aaa212017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-056r-0090000000-a2efd3baa35b54df07a92021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-056r-0090000000-93a93dbd8cdec84c47a42021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aor-7090000000-25d007d498cb61175ff92021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-3093000000-e0efdad4e46fd5123b8f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004j-6090000000-1f9dd30254a87262fe042021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03fs-1090000000-d653247b0d842a3024432021-09-22View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID275074
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32105
CRC / DFC (Dictionary of Food Compounds) IDDYH16-I:DYP59-L
EAFUS IDNot Available
Dr. Duke ID1,2-ANHYDRIDO-NIVEUSIN-A
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
Sunflower22.800 - 22.800 mg/100 g22.800 mg/100 gDUKE
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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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).