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CHEBI:228956 - 1alpha,3beta-Hydroxyimberbic acid-23-O-alpha-L-4-acetylrhamnopyranoside

ChEBI IDCHEBI:228956
ChEBI Name1alpha,3beta-Hydroxyimberbic acid-23-O-alpha-L-4-acetylrhamnopyranoside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC38H60O10
Net Charge0
Average Mass676.888
Monoisotopic Mass676.41865
SMILES[H][C@@]12C[C@](C)(C(=O)O)CC[C@]1(C)CC[C@]1(C)C2=CCC2[C@]3(C)C(CC[C@]21C)[C@](C)(CO[C@@H]1O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]1O)[C@@H](O)C[C@@H]3O
InChIInChI=1S/C38H60O10/c1-20-30(48-21(2)39)28(42)29(43)31(47-20)46-19-35(5)24-11-12-37(7)25(38(24,8)27(41)17-26(35)40)10-9-22-23-18-34(4,32(44)45)14-13-33(23,3)15-16-36(22,37)6/h9,20,23-31,40-43H,10-19H2,1-8H3,(H,44,45)/t20-,23-,24?,25?,26-,27-,28-,29+,30-,31+,33+,34+,35-,36+,37+,38-/m0/s1
InChIKeyQIGMTEXRXCSXEZ-JNIYXPCKSA-N
Species of MetaboliteComponentSourceComments
Zea mays (ncbitaxon:4577) exometabolome MetaboLights (MTBLS8903)
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)
1alpha,3beta-Hydroxyimberbic acid-23-O-alpha-L-4-acetylrhamnopyranoside (CHEBI:228956) is a triterpenoid saponin (CHEBI:61778)
IUPAC Name 
(2R,4aS,6aS,6bR,9R,10S,12S,12aR,14bR)-9-[[(2R,3R,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxymethyl]-10,12-dihydroxy-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid