hokbusine A (CHEBI:132632)

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CHEBI:132632 - hokbusine A

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ChEBI ID	CHEBI:132632
ChEBI Name	hokbusine A
Stars
Definition	A diterpene alkaloid with formula C₃₂H₄₅NO₁₀, originally isolated from Aconitum jaluense.
Last Modified	25 November 2016
Submitter	liuqingping
Downloads	Molfile

Formula	C32H45NO10
Net Charge	0
Average Mass	603.709
Monoisotopic Mass	603.30435
SMILES	[H][C@@]12C[C@]3(O)[C@@H](OC)[C@H](O)[C@@](OC)([C@@]1([H])[C@H]3OC(=O)c1ccccc1)[C@]1([H])C3N(C)C[C@]4(COC)[C@H](O)C[C@H](OC)[C@@]32[C@]4([H])[C@H]1OC
InChI	InChI=1S/C32H45NO10/c1-33-14-29(15-38-2)18(34)12-19(39-3)31-17-13-30(37)26(43-28(36)16-10-8-7-9-11-16)20(17)32(42-6,25(35)27(30)41-5)21(24(31)33)22(40-4)23(29)31/h7-11,17-27,34-35,37H,12-15H2,1-6H3/t17-,18-,19+,20-,21+,22+,23-,24?,25+,26-,27+,29+,30-,31+,32-/m1/s1
InChIKey	GPKLKIFNFCDMHE-KYSNEVMMSA-N

Roles Classification

Chemical Role:	Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
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)
	hokbusine A (CHEBI:132632) has parent hydride aconitane (CHEBI:35911)
	hokbusine A (CHEBI:132632) has role plant metabolite (CHEBI:76924)
	hokbusine A (CHEBI:132632) is a benzoate ester (CHEBI:36054)
	hokbusine A (CHEBI:132632) is a bridged compound (CHEBI:35990)
	hokbusine A (CHEBI:132632) is a diterpene alkaloid (CHEBI:23847)
	hokbusine A (CHEBI:132632) is a organic heteropolycyclic compound (CHEBI:38166)
	hokbusine A (CHEBI:132632) is a polyether (CHEBI:46774)
	hokbusine A (CHEBI:132632) is a secondary alcohol (CHEBI:35681)
	hokbusine A (CHEBI:132632) is a tertiary alcohol (CHEBI:26878)
	hokbusine A (CHEBI:132632) is a tertiary amino compound (CHEBI:50996)
	hokbusine A (CHEBI:132632) is a triol (CHEBI:27136)

IUPAC Name
3α,13,15α-trihydroxy-1α,6α,8,16β-tetramethoxy-4-(methoxymethyl)-20-methylaconitan-14α-yl benzoate

Synonym	Source
(1α,3α,6α,14α,15α,16β)-3,13,15-trihydroxy-1,6,8,16-tetramethoxy-4-(methoxymethyl)-20-methylaconitan-14-yl benzoate	IUPAC

Registry Numbers	Sources
Beilstein:5787362	Beilstein
Reaxys:15872212	Reaxys
CAS:86500-43-8	ChemIDplus

Citations