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CHEBI:68898 - calysolin III

Default Structure
ChEBI IDCHEBI:68898
ChEBI Namecalysolin III
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@@]1(O[C@@H]2[C@H]3O[C@]4([H])O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O)[C@H]5O[C@]2([H])O[C@H](CO)[C@H]3O)[C@@H](OC(=O)[C@@H](C)CC)[C@H](OC(=O)[C@@H](C)CC)[C@H]4O)O[C@@H](C)[C@H](OC(=O)/C(C)=C/C)[C@@H](OC(=O)[C@@H](C)[C@H](C)O)[C@H]1O
InChIInChI=1S/C66H110O30/c1-12-16-22-25-38-26-23-20-18-17-19-21-24-27-42(70)89-55-47(75)44(72)39(28-67)86-64(55)82-30-41-51(91-59(79)32(6)14-3)54(92-60(80)33(7)15-4)49(77)63(88-41)94-52-45(73)40(29-68)87-66(95-56-46(74)43(71)36(10)83-65(56)85-38)57(52)96-62-48(76)53(93-61(81)34(8)35(9)69)50(37(11)84-62)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
InChIKeyOBFQLSAPCYUFRB-CXKBSNDASA-N
Species of MetaboliteComponentSourceComments
Calystegia soldanella (ncbitaxon:136204)
leaf (BTO:0000713) PubMed (21992192) Methanolic extract of leaves,stems and roots
root (BTO:0001188) 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 III (CHEBI:68898) has functional parent jalapinolic acid (CHEBI:75785)
calysolin III (CHEBI:68898) has functional parent tiglic acid (CHEBI:9592)
calysolin III (CHEBI:68898) has role metabolite (CHEBI:25212)
calysolin III (CHEBI:68898) is a macrocyclic lactone (CHEBI:63944)
calysolin III (CHEBI:68898) is a pentasaccharide derivative (CHEBI:63566)
calysolin III (CHEBI:68898) is a resin glycoside (CHEBI:75756)
Registry NumbersSources
Reaxys:22105254Reaxys
Citations