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CHEBI:4768 - elatine

ChEBI IDCHEBI:4768
ChEBI Nameelatine
Stars
DefinitionA diterpene alkaloid isolated from Delphinium shawurense .
Last Modified12 February 2015
DownloadsMolfile
FormulaC38H50N2O10
Net Charge0
Average Mass694.822
Monoisotopic Mass694.34655
SMILES[H][C@]12C[C@]3([H])[C@]([H])([C@H]1OC)[C@@]1(C[C@@H]2OC)OCO[C@]12C1N(CC)C[C@]4(COC(=O)c5ccccc5N5C(=O)CC(C)C5=O)CC[C@H](OC)[C@@]13[C@]4([H])[C@@H]2OC
InChIInChI=1S/C38H50N2O10/c1-7-39-17-35(18-48-33(43)21-10-8-9-11-24(21)40-27(41)14-20(2)32(40)42)13-12-26(45-4)37-23-15-22-25(44-3)16-36(28(23)29(22)46-5)38(34(37)39,50-19-49-36)31(47-6)30(35)37/h8-11,20,22-23,25-26,28-31,34H,7,12-19H2,1-6H3/t20?,22-,23-,25+,26+,28-,29+,30-,31+,34?,35+,36-,37+,38-/m1/s1
InChIKeyKOWWOODYPWDWOJ-LVBPXUMQSA-N
Species of MetaboliteComponentSourceComments
Delphinium shawurense (IPNI:711003-1) - PubMed (20351801)
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)
elatine (CHEBI:4768) has parent hydride aconitane (CHEBI:35911)
elatine (CHEBI:4768) is a benzoate ester (CHEBI:36054)
elatine (CHEBI:4768) is a dicarboximide (CHEBI:35356)
elatine (CHEBI:4768) is a diterpene alkaloid (CHEBI:23847)
elatine (CHEBI:4768) is a pyrrolidinone (CHEBI:38275)
IUPAC Name 
20-ethyl-1α,6β,14α,16β-tetramethoxy-7,8-[methylenebis(oxy)]aconitan-4-yl 2-(4-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
Synonyms  Source
ElatineKEGG COMPOUND
Aconitane-4-methanol, 20-ethyl-7,8-(methylenebis(oxy))-, 1,6,14,16-tetramethoxy-2-(3-methyl-2,5-dioxo-1-pyrrolidinyl)benzoate(ester), (1-alpha,6-beta,14-alpha,16-beta)-KEGG COMPOUND
20-Ethyl-1,6,14,16-tetramethoxy-7,8-(methylenebis(oxy))aconitane-4-methanol l2-((3S)-3-methyl-2,5-dioxo-1-pyrrolidinyl)benzoate (ester), (1alpha,6beta,14alpha,16beta)-ChemIDplus
ElatinChemIDplus
Manual XrefsDatabases
C08681KEGG COMPOUND
C00001637KNApSAcK
Registry NumbersSources
Reaxys:76560Reaxys
CAS:26000-16-8KEGG COMPOUND
CAS:26000-16-8ChemIDplus
Citations