Record Information
Version1.0
Creation date2010-04-08 22:05:16 UTC
Update date2020-02-24 19:10:27 UTC
Primary IDFDB002193
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameAnonaine
DescriptionAlkaloid from Annona muricata (soursop) and Nelumbo nucifera (East India lotus). Anonaine is found in many foods, some of which are sugar apple, sacred lotus, fruits, and custard apple.
CAS Number1862-41-5
Structure
Thumb
Synonyms
SynonymSource
(-)-annonainebiospider
1,2-Methylenedioxynoraporphinedb_source
Anonainbiospider
Anonainedb_source
Predicted PropertiesNot Available
Chemical FormulaC17H15NO2
IUPAC name
InChI IdentifierInChI=1S/C17H15NO2/c1-2-4-12-10(3-1)7-13-15-11(5-6-18-13)8-14-17(16(12)15)20-9-19-14/h1-4,8,13,18H,5-7,9H2
InChI KeyVZTUKBKUWSHDFM-UHFFFAOYSA-N
Isomeric SMILESC1OC2=C(O1)C1=C3C(CC4=CC=CC=C14)NCCC3=C2
Average Molecular Weight265.3065
Monoisotopic Molecular Weight265.110278729
Classification
ClassificationNot classified
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 76.96%; H 5.70%; N 5.28%; O 12.06%DFC
Melting PointMp 122-123°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]31D -68 (c, 0.77 in EtOH)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSAnonaine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00kr-0290000000-eef0189b19c023e62512Spectrum
Predicted GC-MSAnonaine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0090000000-e9a2afab256159ae26992016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0090000000-f7ca3522e83754962ac62016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00pl-1980000000-a0014a6236a9bf51d76e2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0090000000-74185903329bd522c04a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0090000000-7de3784592381bb7a8622016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014m-1490000000-2f75c30aa943164353af2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0090000000-4ceb63c2dd5efc77f44c2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0090000000-4ceb63c2dd5efc77f44c2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ds-0190000000-9a10adc3866934e256bc2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0090000000-f67efedff389fe87473b2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0090000000-e7468aac66a5ed55954f2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000t-0090000000-d457525b01f969160b5d2021-09-24View Spectrum
NMRNot Available
ChemSpider ID2704037
ChEMBL IDNot Available
KEGG Compound IDC09339
Pubchem Compound ID3462225
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB30348
CRC / DFC (Dictionary of Food Compounds) IDCFF87-G:CGV80-I
EAFUS IDNot Available
Dr. Duke IDANONAINE
BIGG IDNot Available
KNApSAcK IDC00027281
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 IDS
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / Bioactivities
DescriptorIDDefinitionReference
anti bacterial33282 A substance that kills or slows the growth of bacteria.DUKE
anti septic33281 A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.DUKE
candidicideDUKE
cytotoxic52209 A role played by the molecular entity or part thereof which causes the development of a pathological process.DUKE
dopamine-adenylate-cyclase inhibitor23924 A compound or agent that combines with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.DUKE
fungicide24127 A substance used to destroy fungal pests.DUKE
hypotensiveDUKE
insecticide24852 Strictly, a substance intended to kill members of the class Insecta. In common usage, any substance used for preventing, destroying, repelling or controlling insects.DUKE
mycoplasmicideDUKE
pesticide25944 Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.DUKE
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).
— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.