CHEBI:181261 - Aconitin cristallisat

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ChEBI Name Aconitin cristallisat
ChEBI ID CHEBI:181261
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C34H47NO11
Net Charge 0
Average Mass 645.746
Monoisotopic Mass 645.31491
InChI InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3
InChIKey XFSBVAOIAHNAPC-UHFFFAOYSA-N
SMILES O(C12C3C4N(CC5(C(C4(C6C1C(OC(=O)C7=CC=CC=C7)C(O)(C6)C(OC)C2O)C(OC)CC5O)C3OC)COC)CC)C(=O)C
Roles Classification
Biological Role(s): 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 Aconitin cristallisat (CHEBI:181261) has functional parent aconitane (CHEBI:35911)
Aconitin cristallisat (CHEBI:181261) is a diterpene alkaloid (CHEBI:23847)
IUPAC Name
[8-acetyloxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
Manual Xref Database
1935 ChemSpider
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