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CHEBI:181261 - Aconitin cristallisat

ChEBI IDCHEBI:181261
ChEBI NameAconitin cristallisat
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC34H47NO11
Net Charge0
Average Mass645.746
Monoisotopic Mass645.31491
SMILESCCN1CC2(COC)C(O)CC(OC)C34C5CC6(O)C(OC)C(O)C(OC(C)=O)(C5C6OC(=O)c5ccccc5)C(C(OC)C23)C14
InChIInChI=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
InChIKeyXFSBVAOIAHNAPC-UHFFFAOYSA-N
Roles Classification
Biological Role:
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)
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
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