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CHEBI:70322 - Operculinic acid C

ChEBI IDCHEBI:70322
ChEBI NameOperculinic acid C
Stars
DefinitionA natural product found in Ipomoea operculata.
Last Modified22 September 2014
DownloadsMolfile
FormulaC40H72O19
Net Charge0
Average Mass856.997
Monoisotopic Mass856.46678
SMILES[H][C@@]1(O[C@@H]2[C@@H](O)[C@@H](O)[C@]([H])(O[C@@H]3[C@@H](O)[C@@H](O)[C@]([H])(O[C@H]4[C@H](O[C@@H](CCCCC)CCCCCCCCCC(=O)O)O[C@H](C)[C@H](O)[C@@H]4O)O[C@H]3C)O[C@H]2C)O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
WURCSWURCS=2.0/2,4,3/[a2112m-1b_1-5_1*OC^SCCCCCCCCCCO/13=O/3CCCCC][a2211m-1a_1-5]/1-2-2-2/a2-b1_b4-c1_c4-d1
InChIInChI=1S/C40H72O19/c1-6-7-13-16-23(17-14-11-9-8-10-12-15-18-24(41)42)56-40-36(28(46)26(44)20(3)53-40)59-39-33(51)30(48)35(22(5)55-39)58-38-32(50)29(47)34(21(4)54-38)57-37-31(49)27(45)25(43)19(2)52-37/h19-23,25-40,43-51H,6-18H2,1-5H3,(H,41,42)/t19-,20+,21-,22-,23-,25-,26-,27+,28-,29-,30-,31+,32+,33+,34-,35-,36+,37-,38-,39-,40-/m0/s1
InChIKeyYWGSNDLKHDCUPK-CHPIRXAKSA-N
Species of MetaboliteComponentSourceComments
Ipomoea operculata (IPNI:269428-1) - PubMed (20961090)
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)
Operculinic acid C (CHEBI:70322) has role metabolite (CHEBI:25212)
Operculinic acid C (CHEBI:70322) is a oligosaccharide (CHEBI:50699)
Synonym  Source
(11S)-11-{[6-Deoxy-alpha-L-mannopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-beta-D-galactopyranosyl]oxy}hexadecanoic acidChEBI
Citations