CHEBI:132634 - benzoylhypaconine

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ChEBI Name benzoylhypaconine
ChEBI ID CHEBI:132634
Definition A diterpene alkaloid with formula C31H43NO9 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 C31H43NO9
Net Charge 0
Average Mass 573.676
Monoisotopic Mass 573.29378
InChI InChI=1S/C31H43NO9/c1-32-14-28(15-37-2)12-11-18(38-3)30-17-13-29(35)25(41-27(34)16-9-7-6-8-10-16)19(17)31(36,24(33)26(29)40-5)20(23(30)32)21(39-4)22(28)30/h6-10,17-26,33,35-36H,11-15H2,1-5H3/t17-,18+,19-,20+,21+,22-,23?,24+,25-,26+,28+,29-,30+,31-/m1/s1
InChIKey MDFCJNFOINXVSU-SQZQQIIISA-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@](CC[C@@H]3OC)(COC)CN4C)[H])OC)[H]
Metabolite of Species Details
Rattus norvegicus (NCBI:txid10116) See: PubMed
Aconitum kusnezoffii (NCBI:txid239685) See: PubMed
Aconitum carmichaelii (NCBI:txid85363) See: PubMed
Homo sapiens (NCBI:txid9606) Found in urine (BTO:0001419). 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.
human urinary metabolite
Any metabolite (endogenous or exogenous) found in human urine samples.
xenobiotic
A xenobiotic (Greek, xenos "foreign"; bios "life") is a compound that is foreign to a living organism. Principal xenobiotics include: drugs, carcinogens and various compounds that have been introduced into the environment by artificial means.
rat metabolite
Any mammalian metabolite produced during a metabolic reaction in rat (Rattus norvegicus).
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 benzoylhypaconine (CHEBI:132634) has parent hydride aconitane (CHEBI:35911)
benzoylhypaconine (CHEBI:132634) has role human urinary metabolite (CHEBI:84087)
benzoylhypaconine (CHEBI:132634) has role phytotoxin (CHEBI:38231)
benzoylhypaconine (CHEBI:132634) has role plant metabolite (CHEBI:76924)
benzoylhypaconine (CHEBI:132634) has role rat metabolite (CHEBI:86264)
benzoylhypaconine (CHEBI:132634) has role xenobiotic (CHEBI:35703)
benzoylhypaconine (CHEBI:132634) is a benzoate ester (CHEBI:36054)
benzoylhypaconine (CHEBI:132634) is a bridged compound (CHEBI:35990)
benzoylhypaconine (CHEBI:132634) is a diterpene alkaloid (CHEBI:23847)
benzoylhypaconine (CHEBI:132634) is a organic heteropolycyclic compound (CHEBI:38166)
benzoylhypaconine (CHEBI:132634) is a polyether (CHEBI:46774)
benzoylhypaconine (CHEBI:132634) is a secondary alcohol (CHEBI:35681)
benzoylhypaconine (CHEBI:132634) is a tertiary alcohol (CHEBI:26878)
benzoylhypaconine (CHEBI:132634) is a tertiary amino compound (CHEBI:50996)
benzoylhypaconine (CHEBI:132634) is a triol (CHEBI:27136)
IUPAC Name
8,13,15α-trihydroxy-1α,6α,16β-trimethoxy-4-(methoxymethyl)-20-methylaconitan-14α-yl benzoate
Synonyms Sources
(1α,6α,14α,15α,16β)-8,13,15-trihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)-20-methylaconitan-14-yl benzoate IUPAC
14-O-Benzoylhypaconine ChemIDplus
3-Deoxymesaconine 14-benzoate ChemIDplus
Hypaconine 14-benzoate ChemIDplus
Registry Numbers Types Sources
22517577 Reaxys Registry Number Reaxys
27901892 Reaxys Registry Number Reaxys
63238-66-4 CAS Registry Number ChemIDplus
71823 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
18778973 PubMed citation Europe PMC
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Last Modified
02 December 2016