CHEBI:132635 - neojiangyouaconitine

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ChEBI Name neojiangyouaconitine
ChEBI ID CHEBI:132635
Definition A diterpene alkaloid with formula C33H47NO9, originally isolated from Aconitum carmichaeli.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter qingping liu
Supplier Information
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Formula C33H47NO9
Net Charge 0
Average Mass 601.729
Monoisotopic Mass 601.32508
InChI InChI=1S/C33H47NO9/c1-7-34-16-30(17-38-2)14-13-20(39-3)32-19-15-31(37)27(43-29(36)18-11-9-8-10-12-18)21(19)33(42-6,26(35)28(31)41-5)22(25(32)34)23(40-4)24(30)32/h8-12,19-28,35,37H,7,13-17H2,1-6H3/t19-,20+,21-,22+,23+,24-,25?,26+,27-,28+,30+,31-,32+,33-/m1/s1
InChIKey WXQMJWAPTHUPHW-VHQVDBNASA-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)OC)([C@@H]([C@@]2([C@](CC[C@@H]3OC)(COC)CN4CC)[H])OC)[H]
Metabolite of Species Details
Aconitum heterophyllum (NCBI:txid279769) Found in root (BTO:0001188). 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 neojiangyouaconitine (CHEBI:132635) has parent hydride aconitane (CHEBI:35911)
neojiangyouaconitine (CHEBI:132635) has role plant metabolite (CHEBI:76924)
neojiangyouaconitine (CHEBI:132635) is a benzoate ester (CHEBI:36054)
neojiangyouaconitine (CHEBI:132635) is a bridged compound (CHEBI:35990)
neojiangyouaconitine (CHEBI:132635) is a diol (CHEBI:23824)
neojiangyouaconitine (CHEBI:132635) is a diterpene alkaloid (CHEBI:23847)
neojiangyouaconitine (CHEBI:132635) is a organic heteropolycyclic compound (CHEBI:38166)
neojiangyouaconitine (CHEBI:132635) is a polyether (CHEBI:46774)
neojiangyouaconitine (CHEBI:132635) is a secondary alcohol (CHEBI:35681)
neojiangyouaconitine (CHEBI:132635) is a tertiary alcohol (CHEBI:26878)
neojiangyouaconitine (CHEBI:132635) is a tertiary amino compound (CHEBI:50996)
IUPAC Name
20-ethyl-13,15α-dihydroxy-1α,6α,8,16β-tetramethoxy-4-(methoxymethyl)aconitan-14α-yl benzoate
Synonyms Sources
(1α,6α,14α,15α,16β)-20-ethyl-13,15-dihydroxy-1,6,8,16-tetramethoxy-4-(methoxymethyl)aconitan-14-yl benzoate IUPAC
8-methoxy-14-benzoyldeoxyaconine ChEBI
NJYA ChemIDplus
Registry Numbers Types Sources
126266-35-1 CAS Registry Number ChemIDplus
23021845 Reaxys Registry Number Reaxys
23777168 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
1293938 PubMed citation Europe PMC
24156713 PubMed citation Europe PMC
304066 Chinese Abstracts citation Europe PMC
Last Modified
02 December 2016