CHEBI:68898 - calysolin III

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ChEBI Name calysolin III
ChEBI ID CHEBI:68898
Definition A resin glycoside that is the pentasaccharide derivative of jalapinolic acid. It has been isolated from Calystegia soldanella.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C66H110O30
Net Charge 0
Average Mass 1383.56160
Monoisotopic Mass 1382.70819
InChI InChI=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
InChIKey OBFQLSAPCYUFRB-CXKBSNDASA-N
SMILES CCCCC[C@H]1CCCCCCCCCC(=O)O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](O)[C@H](O)[C@@H](C)O[C@H]4O1)[C@@H]3O[C@@H]1O[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)[C@H](O)[C@@H](OC(=O)[C@@H](C)CC)[C@@H]2OC(=O)[C@@H](C)CC
Metabolite of Species Details
Calystegia soldanella (NCBI:txid136204) Found in leaf (BTO:0000713). Methanolic extract of leaves,stems and roots See: PubMed
Calystegia soldanella (NCBI:txid136204) Found in root (BTO:0001188). Methanolic extract of leaves,stems and roots See: PubMed
Calystegia soldanella (NCBI:txid136204) Found in stem (BTO:0001300). Methanolic extract of leaves,stems and roots See: PubMed
Roles Classification
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 Number Type Source
22105254 Reaxys Registry Number Reaxys
Citation Waiting for Citations Type Source
21992192 PubMed citation Europe PMC
Last Modified
01 October 2013