CHEBI:132636 - deoxyaconitine

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ChEBI Name deoxyaconitine
ChEBI ID CHEBI:132636
Definition A diterpene alkaloid with formula C34H47NO10 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 C34H47NO10
Net Charge 0
Average Mass 629.739
Monoisotopic Mass 629.32000
InChI InChI=1S/C34H47NO10/c1-7-35-16-31(17-40-3)14-13-21(41-4)33-20-15-32(39)28(44-30(38)19-11-9-8-10-12-19)22(20)34(45-18(2)36,27(37)29(32)43-6)23(26(33)35)24(42-5)25(31)33/h8-12,20-29,37,39H,7,13-17H2,1-6H3/t20-,21+,22-,23+,24+,25-,26?,27+,28-,29+,31+,32-,33+,34-/m1/s1
InChIKey PHASMOUKYDUAOZ-IXLJIIPOSA-N
SMILES [C@@]123[C@]4([C@@](CN(C1[C@]([C@@H]4OC)([C@@]5([C@@]6([C@]2(C[C@@]([C@@H](OC)[C@@H]5O)(O)[C@@H]6OC(C7=CC=CC=C7)=O)[H])[H])OC(C)=O)[H])CC)(COC)CC[C@@H]3OC)[H]
Metabolite of Species Details
Aconitum kusnezoffii (NCBI:txid239685) See: PubMed
Aconitum flavum (NCBI:txid286045) Found in stem (BTO:0001300). See: PubMed
Aconitum flavum (NCBI:txid286045) Found in leaf (BTO:0000713). See: PubMed
Aconitum flavum (NCBI:txid286045) Found in flower (BTO:0000469). See: PubMed
Aconitum karakolicum (NCBI:txid286046) See: PubMed
Aconitum pendulum (NCBI:txid50878) 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.
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 deoxyaconitine (CHEBI:132636) has parent hydride aconitane (CHEBI:35911)
deoxyaconitine (CHEBI:132636) has role plant metabolite (CHEBI:76924)
deoxyaconitine (CHEBI:132636) is a acetate ester (CHEBI:47622)
deoxyaconitine (CHEBI:132636) is a benzoate ester (CHEBI:36054)
deoxyaconitine (CHEBI:132636) is a bridged compound (CHEBI:35990)
deoxyaconitine (CHEBI:132636) is a diol (CHEBI:23824)
deoxyaconitine (CHEBI:132636) is a diterpene alkaloid (CHEBI:23847)
deoxyaconitine (CHEBI:132636) is a organic heteropolycyclic compound (CHEBI:38166)
deoxyaconitine (CHEBI:132636) is a polyether (CHEBI:46774)
deoxyaconitine (CHEBI:132636) is a secondary alcohol (CHEBI:35681)
deoxyaconitine (CHEBI:132636) is a tertiary amino compound (CHEBI:50996)
IUPAC Name
8-(acetyloxy)-20-ethyl-13,15α-dihydroxy-1α,6α,16β-trimethoxy-4-(methoxymethyl)aconitan-14α-yl benzoate
Synonyms Sources
(1α,6α,14α,15α,16β)-8-(acetyloxy)-20-ethyl-13,15-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoate IUPAC
3-Deoxyaconitine KNApSAcK
Manual Xref Database
C00027743 KNApSAcK
View more database links
Registry Numbers Types Sources
21763899 Reaxys Registry Number Reaxys
3175-95-9 CAS Registry Number KNApSAcK
3175-95-9 CAS Registry Number ChemIDplus
5204391 Reaxys Registry Number Reaxys
5788328 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
14625711 PubMed citation Europe PMC
16181762 PubMed citation Europe PMC
20506817 PubMed citation Europe PMC
22375424 PubMed citation Europe PMC
25907585 PubMed citation Europe PMC
26896350 PubMed citation Europe PMC
27898008 PubMed citation Europe PMC
300080 Chinese Abstracts citation Europe PMC
304066 Chinese Abstracts citation Europe PMC
305622 Chinese Abstracts citation Europe PMC
307735 Chinese Abstracts citation Europe PMC
3210453 PubMed citation Europe PMC
9766861 PubMed citation Europe PMC
Last Modified
12 December 2016