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CHEBI:68899 - calysolin IV

ChEBI IDCHEBI:68899
ChEBI Namecalysolin IV
Stars
DefinitionA resin glycoside that is the hexasaccharide derivative of jalapinolic acid. It has been isolated from Calystegia soldanella.
Last Modified1 October 2013
DownloadsMolfile
FormulaC62H104O32
Net Charge0
Average Mass1361.482
Monoisotopic Mass1360.65107
SMILES[H][C@@]1(O[C@H]2[C@H](OC(=O)/C(C)=C/C)[C@@H](O)[C@H](O[C@]3([H])[C@@H](O)[C@H](C)O[C@@]([H])(O[C@@H]4[C@H]5O[C@]6([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@H]6O[C@]4([H])O[C@H](CO)[C@H]5O)[C@@H]3OC(=O)[C@@H](C)CC)O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=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
InChIKeyNOCFVQPNEPRIJG-TYUKJMIASA-N
Species of MetaboliteComponentSourceComments
Calystegia soldanella (ncbitaxon:136204)
stem (BTO:0001300) PubMed (21992192) Methanolic extract of leaves,stems and roots
root (BTO:0001188) PubMed (21992192) Methanolic extract of leaves,stems and roots
leaf (BTO:0000713) 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 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''''-esterChEBI
Registry NumbersSources
Reaxys:22105256Reaxys
Citations