CHEBI:132630 - benzoylmesaconine

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ChEBI Name benzoylmesaconine
ChEBI ID CHEBI:132630
Definition A diterpene alkaloid with formula C31H43NO10 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 C31H43NO10
Net Charge 0
Average Mass 589.675
Monoisotopic Mass 589.28870
InChI InChI=1S/C31H43NO10/c1-32-13-28(14-38-2)17(33)11-18(39-3)30-16-12-29(36)25(42-27(35)15-9-7-6-8-10-15)19(16)31(37,24(34)26(29)41-5)20(23(30)32)21(40-4)22(28)30/h6-10,16-26,33-34,36-37H,11-14H2,1-5H3/t16-,17-,18+,19-,20+,21+,22-,23?,24+,25-,26+,28+,29-,30+,31-/m1/s1
InChIKey PULWZCUZNRVAHT-IJNXHYLPSA-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)CN4C)[H])OC)[H]
Metabolite of Species Details
Aconitum japonicum (NCBI:txid1478108) Found in root (BTO:0001188). See: PubMed
Aconitum japonicum (NCBI:txid1478108) Found in leaf (BTO:0000713). See: PubMed
Aconitum kusnezoffii (NCBI:txid239685) Found in root (BTO:0001188). See: PubMed
Aconitum okuyamae (NCBI:txid50876) Found in leaf (BTO:0000713). See: PubMed
Aconitum okuyamae (NCBI:txid50876) Found in root (BTO:0001188). See: PubMed
Aconitum carmichaelii (NCBI:txid85363) Found in root (BTO:0001188). 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.
analgesic
An agent capable of relieving pain without the loss of consciousness or without producing anaesthesia. In addition, analgesic is a role played by a compound which is exhibited by a capability to cause a reduction of pain symptoms.
metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
(via alkaloid )
Application(s): analgesic
An agent capable of relieving pain without the loss of consciousness or without producing anaesthesia. In addition, analgesic is a role played by a compound which is exhibited by a capability to cause a reduction of pain symptoms.
antiinfective agent
A substance used in the prophylaxis or therapy of infectious diseases.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing benzoylmesaconine (CHEBI:132630) has parent hydride aconitane (CHEBI:35911)
benzoylmesaconine (CHEBI:132630) has role analgesic (CHEBI:35480)
benzoylmesaconine (CHEBI:132630) has role antiinfective agent (CHEBI:35441)
benzoylmesaconine (CHEBI:132630) has role plant metabolite (CHEBI:76924)
benzoylmesaconine (CHEBI:132630) is a benzoate ester (CHEBI:36054)
benzoylmesaconine (CHEBI:132630) is a bridged compound (CHEBI:35990)
benzoylmesaconine (CHEBI:132630) is a diterpene alkaloid (CHEBI:23847)
benzoylmesaconine (CHEBI:132630) is a organic heteropolycyclic compound (CHEBI:38166)
benzoylmesaconine (CHEBI:132630) is a polyether (CHEBI:46774)
benzoylmesaconine (CHEBI:132630) is a secondary alcohol (CHEBI:35681)
benzoylmesaconine (CHEBI:132630) is a tertiary alcohol (CHEBI:26878)
benzoylmesaconine (CHEBI:132630) is a tertiary amino compound (CHEBI:50996)
benzoylmesaconine (CHEBI:132630) is a tetrol (CHEBI:33573)
IUPAC Name
3α,8,13,15α-tetrahydroxy-1α,6α,16β-trimethoxy-4-(methoxymethyl)-20-methylaconitan-14α-yl benzoate
Synonyms Sources
(1α,3α,6α,14α,15α,16β)-3,8,13,15-tetrahydroxy-1,6,16-trimethoxy-4-(methoxymethyl)-20-methylaconitan-14-yl benzoate IUPAC
14-benzoylmesaconine ChEBI
Mesaconine 14-benzoate ChemIDplus
Registry Numbers Types Sources
23777137 Reaxys Registry Number Reaxys
26721269 Reaxys Registry Number Reaxys
63238-67-5 CAS Registry Number ChemIDplus
72534 Reaxys Registry Number Reaxys
72534 Beilstein Registry Number ChemIDplus
Citations Waiting for Citations Types Sources
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Last Modified
25 November 2016