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CHEBI:132641 - chasmanine

Default Structure
ChEBI IDCHEBI:132641
ChEBI Namechasmanine
Stars
DefinitionA diterpene alkaloid with formula C25H41NO6 that is isolated from several Aconitum species.
Last Modified14 December 2016
Submitterliuqingping
DownloadsMolfile
FormulaC25H41NO6
Net Charge0
Average Mass451.604
Monoisotopic Mass451.29339
SMILES[H][C@]12C[C@]3([H])[C@]([H])([C@H]1O)[C@](O)(C[C@@H]2OC)[C@]1([H])C2N(CC)C[C@]4(COC)CC[C@H](OC)[C@@]23[C@]4([H])[C@H]1OC
InChIInChI=1S/C25H41NO6/c1-6-26-11-23(12-29-2)8-7-16(31-4)25-14-9-13-15(30-3)10-24(28,17(14)19(13)27)18(22(25)26)20(32-5)21(23)25/h13-22,27-28H,6-12H2,1-5H3/t13-,14-,15+,16+,17-,18+,19+,20+,21-,22?,23+,24-,25+/m1/s1
InChIKeyDBODJJZRZFZBBD-RIVIBFSZSA-N
Species of MetaboliteComponentSourceComments
Aconitum carmichaelii (ncbitaxon:85363) root (BTO:0001188) PubMed (22628040)
Aconitum episcopale (ncbitaxon:226106) root (BTO:0001188) PubMed (21417277)
Aconitum geniculatum (ncbitaxon:632155) root (BTO:0001188) PubMed (CBA:337598)
Aconitum hemsleyanum (ncbitaxon:215070) root (BTO:0001188) PubMed (12736463)
Aconitum kongboense (ncbitaxon:632161) root (BTO:0001188) PubMed (CBA:377474)
Aconitum kusnezoffii (ncbitaxon:239685) root (BTO:0001188) PubMed (CBA:300080)
Aconitum tatsinenense (ncbitaxon:286039) root (BTO:0001188) PubMed (CBA:331924)
Delphinium staphisagria (ncbitaxon:104301) aerial part (BTO:0001658) PubMed (10978212)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Roles:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
Application:
antifeedant  A substance that prevents pests from feeding.
ChEBI Ontology
Outgoing Relation(s)
chasmanine (CHEBI:132641) has parent hydride aconitane (CHEBI:35911)
chasmanine (CHEBI:132641) has role antifeedant (CHEBI:22583)
chasmanine (CHEBI:132641) has role plant metabolite (CHEBI:76924)
chasmanine (CHEBI:132641) is a bridged compound (CHEBI:35990)
chasmanine (CHEBI:132641) is a diol (CHEBI:23824)
chasmanine (CHEBI:132641) is a diterpene alkaloid (CHEBI:23847)
chasmanine (CHEBI:132641) is a organic heteropolycyclic compound (CHEBI:38166)
chasmanine (CHEBI:132641) is a polyether (CHEBI:46774)
chasmanine (CHEBI:132641) is a secondary alcohol (CHEBI:35681)
chasmanine (CHEBI:132641) is a tertiary alcohol (CHEBI:26878)
chasmanine (CHEBI:132641) is a tertiary amino compound (CHEBI:50996)
IUPAC Name 
20-ethyl-1α,6α,16β-trimethoxy-4-(methoxymethyl)aconitane-8,14α-diol
Synonyms  Source
(1α,6α,14α,16β)-20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)aconitane-8,14-diolIUPAC
Toroko base IIChemIDplus
Manual XrefsDatabases
20055812PubChem Compound
C00028038KNApSAcK
CN101037412Patent
Registry NumbersSources
Reaxys:50490Reaxys
Reaxys:7945618Reaxys
Reaxys:9454564Reaxys
CAS:5066-78-4ChemIDplus
CAS:5066-78-4KNApSAcK
Citations