CHEBI:132633 - benzoylaconine

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ChEBI Name benzoylaconine
ChEBI ID CHEBI:132633
Definition A diterpene alkaloid with formula C32H45NO10 that is isolated from several Aconitum species.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter qingping liu
Supplier Information
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Formula C32H45NO10
Net Charge 0
Average Mass 603.702
Monoisotopic Mass 603.30435
InChI InChI=1S/C32H45NO10/c1-6-33-14-29(15-39-2)18(34)12-19(40-3)31-17-13-30(37)26(43-28(36)16-10-8-7-9-11-16)20(17)32(38,25(35)27(30)42-5)21(24(31)33)22(41-4)23(29)31/h7-11,17-27,34-35,37-38H,6,12-15H2,1-5H3/t17-,18-,19+,20-,21+,22+,23-,24?,25+,26-,27+,29+,30-,31+,32-/m1/s1
InChIKey DHJXZSFKLJCHLH-KYSNEVMMSA-N
SMILES [C@@]123C4[C@@]([C@]5([C@H]([C@@H]([C@]6(C[C@@]1([C@@]5([C@H]6OC(C=7C=CC=CC7)=O)[H])[H])O)OC)O)O)([C@@H]([C@@]2([C@]([C@@H](C[C@@H]3OC)O)(COC)CN4CC)[H])OC)[H]
Metabolite of Species Details
Aconitum anthora (NCBI:txid112588) Found in whole plant (BTO:0001461). See: PubMed
Aconitum kusnezoffii (NCBI:txid239685) See: PubMed
Aconitum pendulum (NCBI:txid50878) See: PubMed
Aconitum soongaricum (NCBI:txid568276) Found in whole plant (BTO:0001461). See: PubMed
Aconitum carmichaelii (NCBI:txid85363) See: PubMed
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
Biological Role(s): plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
phytotoxin
Any toxin produced by a plant.
metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
(via alkaloid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing benzoylaconine (CHEBI:132633) has parent hydride aconitane (CHEBI:35911)
benzoylaconine (CHEBI:132633) has role phytotoxin (CHEBI:38231)
benzoylaconine (CHEBI:132633) has role plant metabolite (CHEBI:76924)
benzoylaconine (CHEBI:132633) is a benzoate ester (CHEBI:36054)
benzoylaconine (CHEBI:132633) is a bridged compound (CHEBI:35990)
benzoylaconine (CHEBI:132633) is a diterpene alkaloid (CHEBI:23847)
benzoylaconine (CHEBI:132633) is a organic heteropolycyclic compound (CHEBI:38166)
benzoylaconine (CHEBI:132633) is a polyether (CHEBI:46774)
benzoylaconine (CHEBI:132633) is a secondary alcohol (CHEBI:35681)
benzoylaconine (CHEBI:132633) is a tertiary alcohol (CHEBI:26878)
benzoylaconine (CHEBI:132633) is a tertiary amino compound (CHEBI:50996)
benzoylaconine (CHEBI:132633) is a tetrol (CHEBI:33573)
IUPAC Name
20-ethyl-3α,8,13,15α-tetrahydroxy-1α,6α,16β-trimethoxy-4-(methoxymethyl)aconitan-14α-yl benzoate
Synonyms Sources
(1α,3α,6α,14α,15α,16β)-20-ethyl-3,8,13,15-tetrahydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoate IUPAC
14-Benzoylaconine KNApSAcK
14-O-benzoylaconine ChEBI
aconine 14-benzoate ChEBI
aconine benzoate ChEBI
Benzaconine ChemIDplus
Picraconitine ChemIDplus
Manual Xref Database
C00027683 KNApSAcK
View more database links
Registry Numbers Types Sources
15746817 Reaxys Registry Number Reaxys
20368453 Reaxys Registry Number Reaxys
466-24-0 CAS Registry Number ChemIDplus
466-24-0 CAS Registry Number KNApSAcK
73066 Reaxys Registry Number Reaxys
73066 Beilstein Registry Number ChemIDplus
Citations Waiting for Citations Types Sources
20862641 PubMed citation Europe PMC
24170571 PubMed citation Europe PMC
24343604 PubMed citation Europe PMC
24793215 PubMed citation Europe PMC
25324527 PubMed citation Europe PMC
25744397 PubMed citation Europe PMC
25907585 PubMed citation Europe PMC
26360128 PubMed citation Europe PMC
26390658 PubMed citation Europe PMC
26896350 PubMed citation Europe PMC
27019554 PubMed citation Europe PMC
27048641 PubMed citation Europe PMC
27183898 PubMed citation Europe PMC
27328130 PubMed citation Europe PMC
27357588 PubMed citation Europe PMC
27761113 PubMed citation Europe PMC
Last Modified
02 December 2016