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CHEBI:169096 - Jurubine

ChEBI IDCHEBI:169096
ChEBI NameJurubine
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC33H57NO8
Net Charge0
Average Mass595.818
Monoisotopic Mass595.40842
SMILES[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@](O)(CC[C@@H](C)CO[C@@H]5O[C@H](CO)[C@@H](O)C(O)C5O)[C@@H](C)[C@]43[H])[C@@]1(C)CC[C@H](N)C2
InChIInChI=1S/C33H57NO8/c1-17(16-40-30-29(38)28(37)27(36)25(15-35)41-30)7-12-33(39)18(2)26-24(42-33)14-23-21-6-5-19-13-20(34)8-10-31(19,3)22(21)9-11-32(23,26)4/h17-30,35-39H,5-16,34H2,1-4H3/t17-,18+,19+,20+,21-,22+,23+,24+,25-,26+,27-,28?,29?,30-,31+,32+,33-/m1/s1
InChIKeyYEWUMIMAJWFDQG-GJCQDAQXSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
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)
Jurubine (CHEBI:169096) is a steroid saponin (CHEBI:61655)
IUPAC Name 
(2R,5S,6R)-2-[(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-16-amino-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Manual XrefsDatabases
LMST01070002LIPID MAPS