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CHEBI:68896 - calysolin I

Default Structure
ChEBI IDCHEBI:68896
ChEBI Namecalysolin I
Stars
DefinitionA resin glycoside that is the tetrasaccharide derivative of jalapinolic acid. It has been isolated from Calystegia soldanella.
Last Modified1 October 2013
DownloadsMolfile
FormulaC50H86O23
Net Charge0
Average Mass1055.215
Monoisotopic Mass1054.55599
SMILES[H][C@@]1(O[C@@H]2[C@H]3O[C@]4([H])O[C@H](CO)[C@@H](O)[C@H](OC(=O)[C@@H](C)CC)[C@H]4OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@H]4O[C@]2([H])O[C@H](CO)[C@H]3O)O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1OC(=O)[C@@H](C)[C@H](C)O
InChIInChI=1S/C50H86O23/c1-8-10-16-19-29-20-17-14-12-11-13-15-18-21-32(54)68-43-39(69-45(61)24(3)9-2)35(57)30(22-51)66-49(43)71-40-36(58)31(23-52)67-50(72-42-38(60)34(56)27(6)63-47(42)65-29)44(40)73-48-41(37(59)33(55)28(7)64-48)70-46(62)25(4)26(5)53/h24-31,33-44,47-53,55-60H,8-23H2,1-7H3/t24-,25-,26-,27+,28-,29-,30+,31+,33-,34+,35+,36+,37+,38-,39-,40-,41+,42+,43+,44+,47-,48-,49-,50-/m0/s1
InChIKeyPEXGEFOIWGLTKE-CEAJFWEWSA-N
Species of MetaboliteComponentSourceComments
Calystegia soldanella (ncbitaxon:136204)
leaf (BTO:0000713) PubMed (21992192) Methanolic extract of leaves,stems and roots
stem (BTO:0001300) PubMed (21992192) Methanolic extract of leaves,stems and roots
root (BTO:0001188) PubMed (21992192) Methanolic extract of leaves,stems and roots
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)
calysolin I (CHEBI:68896) has functional parent jalapinolic acid (CHEBI:75785)
calysolin I (CHEBI:68896) has role metabolite (CHEBI:25212)
calysolin I (CHEBI:68896) is a macrocyclic lactone (CHEBI:63944)
calysolin I (CHEBI:68896) is a resin glycoside (CHEBI:75756)
calysolin I (CHEBI:68896) is a tetrasaccharide derivative (CHEBI:63567)
Synonym  Source
11S-jalapinolic acid 11-O-(2-O-2S,3S-niloyl)-α-L-rhamnopyranosyl-(1→2)-[O-(3-O-2S-methylbutyryl)-β-D-glucopyranosyl-(1→3)]-O-β-D-glucopyranosyl-(1→2)-β-D-qinovopyranoside,intramolecular 1,2''''-esterChEBI
Registry NumbersSources
Reaxys:22105252Reaxys
Citations