CHEBI:68899 - calysolin IV

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ChEBI Name calysolin IV
ChEBI ID CHEBI:68899
Definition A resin glycoside that is the hexasaccharide 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 C62H104O32
Net Charge 0
Average Mass 1361.47000
Monoisotopic Mass 1360.65107
InChI InChI=1S/C62H104O32/c1-8-11-17-20-31-21-18-15-13-12-14-16-19-22-36(67)87-51-44(75)40(71)33(24-64)84-60(51)92-49-41(72)34(25-65)85-62(93-52-43(74)37(68)29(6)80-59(52)82-31)54(49)94-61-53(89-56(79)28(5)10-3)48(38(69)30(7)81-61)91-58-46(77)50(88-55(78)27(4)9-2)47(35(26-66)86-58)90-57-45(76)42(73)39(70)32(23-63)83-57/h9,28-35,37-54,57-66,68-77H,8,10-26H2,1-7H3/b27-9+/t28-,29+,30-,31-,32+,33+,34+,35+,37+,38-,39+,40+,41+,42-,43-,44-,45+,46+,47+,48+,49-,50+,51+,52+,53+,54+,57-,58-,59-,60-,61-,62-/m0/s1
InChIKey NOCFVQPNEPRIJG-TYUKJMIASA-N
SMILES CCCCC[C@H]1CCCCCCCCCC(=O)O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](C)O[C@H]3O1)[C@@H]2O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](OC(=O)C(\C)=C\C)[C@H]2O)[C@H]1OC(=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 IV (CHEBI:68899) has functional parent jalapinolic acid (CHEBI:75785)
calysolin IV (CHEBI:68899) has functional parent tiglic acid (CHEBI:9592)
calysolin IV (CHEBI:68899) has role metabolite (CHEBI:25212)
calysolin IV (CHEBI:68899) is a hexasaccharide derivative (CHEBI:63565)
calysolin IV (CHEBI:68899) is a macrocyclic lactone (CHEBI:63944)
calysolin IV (CHEBI:68899) is a resin glycoside (CHEBI:75756)
Synonym Source
11S-jalapinolic acid 11-O-β-D-glucopyranosyl-(1→4)-O-(3-O-tigloyl)-β-D-glucopyranosyl-(1→3)-O-(2-O-2S-methylbutyryl)-α-L-rhamnopyranosyl-(1→2)-[O-β-D-glucopyranosyl-(1→3)]-O-β-D-glucopyranosyl-(1→2)-β-D-quinovopyranoside, intramolecular 1,2''''-ester ChEBI
Registry Number Type Source
22105256 Reaxys Registry Number Reaxys
Citation Waiting for Citations Type Source
21992192 PubMed citation Europe PMC
Last Modified
01 October 2013