CHEBI:132396 - regelidine

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ChEBI Name regelidine
ChEBI ID CHEBI:132396
Definition A sesquiterpene alkaloid that is isolated from the stem of Tripterygium regelii.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter qingping liu
Supplier Information
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Formula C35H37NO8
Net Charge 0
Average Mass 599.672
Monoisotopic Mass 599.25192
InChI InChI=1S/C35H37NO8/c1-32(2)25-20-27(42-30(38)23-14-9-6-10-15-23)34(4)26(41-29(37)22-12-7-5-8-13-22)17-18-33(3,40)35(34,44-32)28(25)43-31(39)24-16-11-19-36-21-24/h5-16,19,21,25-28,40H,17-18,20H2,1-4H3/t25-,26+,27-,28-,33+,34+,35+/m1/s1
InChIKey MZSHQEJWMYSZEP-OYUJOXQTSA-N
SMILES [C@]123[C@]([C@@H](C[C@]([C@H]1OC(C=4C=NC=CC4)=O)(C(O2)(C)C)[H])OC(C5=CC=CC=C5)=O)([C@H](CC[C@@]3(O)C)OC(C6=CC=CC=C6)=O)C
Metabolite of Species Details
Tripterygium regelii (NCBI:txid123485) Found in stem (BTO:0001300). See: PubMed
Roles Classification
Biological Role(s): 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.
(via alkaloid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing regelidine (CHEBI:132396) has functional parent nicotinic acid (CHEBI:15940)
regelidine (CHEBI:132396) has role plant metabolite (CHEBI:76924)
regelidine (CHEBI:132396) is a benzoate ester (CHEBI:36054)
regelidine (CHEBI:132396) is a bridged compound (CHEBI:35990)
regelidine (CHEBI:132396) is a dihydroagarofuran sesquiterpenoid (CHEBI:71548)
regelidine (CHEBI:132396) is a organic heterotricyclic compound (CHEBI:26979)
regelidine (CHEBI:132396) is a oxacycle (CHEBI:38104)
regelidine (CHEBI:132396) is a pyridine alkaloid (CHEBI:26416)
regelidine (CHEBI:132396) is a sesquiterpene alkaloid (CHEBI:26657)
regelidine (CHEBI:132396) is a tertiary alcohol (CHEBI:26878)
IUPAC Name
(3R,5R,5aS,6S,9S,9aS,10R)-5,6-bis(benzoyloxy)-9-hydroxy-2,2,5a,9-tetramethyloctahydro-2H-3,9a-methano-1-benzoxepin-10-yl pyridine-3-carboxylate
Registry Number Type Source
22297507 Reaxys Registry Number Reaxys
Citation Waiting for Citations Type Source
27113553 PubMed citation Europe PMC
Last Modified
12 July 2016