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CHEBI:229139 - Holantosine A

ChEBI IDCHEBI:229139
ChEBI NameHolantosine A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H47NO6
Net Charge0
Average Mass493.685
Monoisotopic Mass493.34034
SMILES[H][C@]12CC[C@]3(O)C4CCC5C[C@@H](O[C@H]6CC(OC)[C@H](N)C(C)O6)CC[C@]5(C)C4CC[C@]13CO[C@]2(C)O
InChIInChI=1S/C28H47NO6/c1-16-24(29)21(32-4)14-23(34-16)35-18-7-10-25(2)17(13-18)5-6-20-19(25)8-11-27-15-33-26(3,30)22(27)9-12-28(20,27)31/h16-24,30-31H,5-15,29H2,1-4H3/t16?,17?,18-,19?,20?,21?,22+,23-,24+,25-,26-,27-,28-/m0/s1
InChIKeyXPLAXRSHXHPUNS-SQBDURDDSA-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)
Holantosine A (CHEBI:229139) is a steroid saponin (CHEBI:61655)
IUPAC Name 
(2S,5S,6S,9R,13S,16S)-16-[(2R,5R)-5-amino-4-methoxy-6-methyloxan-2-yl]oxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosane-2,6-diol
Manual XrefsDatabases
10145737ChemSpider