CHEBI:132646 - oxonitine

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ChEBI Name oxonitine
ChEBI ID CHEBI:132646
Definition A diterpene alkaloid with formula C33H43NO12, 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 C33H43NO12
Net Charge 0
Average Mass 645.695
Monoisotopic Mass 645.27853
InChI InChI=1S/C33H43NO12/c1-16(36)46-33-21-18(12-31(40,28(44-5)26(33)38)27(21)45-29(39)17-9-7-6-8-10-17)32-20(42-3)11-19(37)30(14-41-2)13-34(15-35)25(32)22(33)23(43-4)24(30)32/h6-10,15,18-28,37-38,40H,11-14H2,1-5H3/t18-,19-,20+,21-,22+,23+,24-,25?,26+,27-,28+,30+,31-,32+,33-/m1/s1
InChIKey SVQZFPSKTHNMRD-TUWOXVOMSA-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])C=O)(COC)[C@@H](C[C@@H]3OC)O)[H]
Roles Classification
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 )
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ChEBI Ontology
Outgoing oxonitine (CHEBI:132646) has parent hydride aconitane (CHEBI:35911)
oxonitine (CHEBI:132646) has role plant metabolite (CHEBI:76924)
oxonitine (CHEBI:132646) is a acetate ester (CHEBI:47622)
oxonitine (CHEBI:132646) is a benzoate ester (CHEBI:36054)
oxonitine (CHEBI:132646) is a bridged compound (CHEBI:35990)
oxonitine (CHEBI:132646) is a diterpene alkaloid (CHEBI:23847)
oxonitine (CHEBI:132646) is a formamides (CHEBI:24079)
oxonitine (CHEBI:132646) is a organic heteropolycyclic compound (CHEBI:38166)
oxonitine (CHEBI:132646) is a polyether (CHEBI:46774)
oxonitine (CHEBI:132646) is a secondary alcohol (CHEBI:35681)
oxonitine (CHEBI:132646) is a tertiary alcohol (CHEBI:26878)
oxonitine (CHEBI:132646) is a triol (CHEBI:27136)
IUPAC Name
8-(acetyloxy)-20-formyl-3,13,15α-trihydroxy-1α,6α,16β-trimethoxy-4-(methoxymethyl)aconitan-14α-yl benzoate
Synonym Source
(1α,6α,14α,15α,16β)-8-(acetyloxy)-20-formyl-3,13,15-trihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoate IUPAC
Manual Xref Database
6708531 PubChem
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Registry Numbers Types Sources
22870076 Reaxys Registry Number Reaxys
75410 Reaxys Registry Number Reaxys
Citation Waiting for Citations Type Source
22628040 PubMed citation Europe PMC
Last Modified
14 December 2016