oxonitine (CHEBI:132646)

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CHEBI:132646 - oxonitine

ChEBI ID	CHEBI:132646
ChEBI Name	oxonitine
Stars
Definition	A diterpene alkaloid with formula C₃₃H₄₃NO₁₂, originally isolated from Aconitum carmichaeli.
Last Modified	14 December 2016
Submitter	liuqingping
Downloads	Molfile

Formula	C33H43NO12
Net Charge	0
Average Mass	645.702
Monoisotopic Mass	645.27853
SMILES	[H][C@@]12C[C@]3(O)[C@@H](OC)[C@H](O)[C@@](OC(C)=O)([C@@]1([H])[C@H]3OC(=O)c1ccccc1)[C@]1([H])C3N(C=O)C[C@]4(COC)[C@H](O)C[C@H](OC)[C@@]32[C@]4([H])[C@H]1OC
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

Roles Classification

Biological Roles:

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.

ChEBI Ontology

Outgoing Relation(s)
	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 Xrefs	Databases
6708531	PubChem Compound

Registry Numbers	Sources
Reaxys:75410	Reaxys
Reaxys:22870076	Reaxys

Citations