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CHEBI:68897 - calysolin II

ChEBI IDCHEBI:68897
ChEBI Namecalysolin II
Stars
DefinitionA resin glycoside that is the pentasaccharide derivative of jalapinolic acid. It has been isolated from Calystegia soldanella.
Last Modified1 October 2013
DownloadsMolfile
FormulaC66H110O30
Net Charge0
Average Mass1383.576
Monoisotopic Mass1382.70819
SMILES[H][C@@]12O[C@H]3[C@H](O)[C@@H](CO)O[C@@]([H])(O[C@H]4[C@H](O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@H]5[C@H](OC[C@@H](O1)[C@@H](OC(=O)[C@@H](C)CC)[C@H](OC(=O)[C@@H](C)CC)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]5O)O[C@H](C)[C@@H](O)[C@@H]4O)[C@@H]3O[C@]1([H])O[C@@H](C)[C@H](OC(=O)/C(C)=C/C)[C@@H](O)[C@H]1OC(=O)[C@@H](C)[C@H](C)O
InChIInChI=1S/C66H110O30/c1-12-16-22-25-38-26-23-20-18-17-19-21-24-27-42(70)89-54-47(75)44(72)39(28-67)86-63(54)82-30-41-51(91-59(79)32(6)14-3)53(92-60(80)33(7)15-4)49(77)62(88-41)94-52-45(73)40(29-68)87-66(95-55-46(74)43(71)36(10)83-64(55)85-38)57(52)96-65-56(93-61(81)34(8)35(9)69)48(76)50(37(11)84-65)90-58(78)31(5)13-2/h13,32-41,43-57,62-69,71-77H,12,14-30H2,1-11H3/b31-13+/t32-,33-,34-,35-,36+,37-,38-,39+,40+,41+,43+,44+,45+,46-,47-,48+,49+,50-,51+,52-,53+,54+,55+,56+,57+,62-,63+,64-,65-,66-/m0/s1
InChIKeyDFZYDYFJPRQWLY-KPYOPUIHSA-N
Species of MetaboliteComponentSourceComments
Calystegia soldanella (ncbitaxon:136204)
root (BTO:0001188) PubMed (21992192) Methanolic extract of leaves,stems and roots
leaf (BTO:0000713) PubMed (21992192) Methanolic extract of leaves,stems and roots
stem (BTO:0001300) 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 II (CHEBI:68897) has functional parent jalapinolic acid (CHEBI:75785)
calysolin II (CHEBI:68897) has functional parent tiglic acid (CHEBI:9592)
calysolin II (CHEBI:68897) has role metabolite (CHEBI:25212)
calysolin II (CHEBI:68897) is a macrocyclic lactone (CHEBI:63944)
calysolin II (CHEBI:68897) is a pentasaccharide derivative (CHEBI:63566)
calysolin II (CHEBI:68897) is a resin glycoside (CHEBI:75756)
Synonym  Source
11S-jalapinolic acid 11-O-(2-O-2S,3S-niloyl,4-O-tigloyl)-α-L-rhamnopyranosyl-(1→2)-[O-β-D-glucopyranosyl-(1→6)-O-(3,4-di-O-2S-methylbutyryl)-β-D-glucopyranosyl-(1→3)]-O-β-D-glucopyranosyl-(1→2)-β-D-quinovopyranoside,intramolecular 1,2''''-esterChEBI
Registry NumbersSources
Reaxys:22105255Reaxys
Citations