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CHEBI:176956 - Rhodojaponin I

ChEBI IDCHEBI:176956
ChEBI NameRhodojaponin I
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H36O8
Net Charge0
Average Mass452.544
Monoisotopic Mass452.24102
SMILES[H][C@@]12CC[C@]3([H])[C@@H](OC(C)=O)[C@@]1(C[C@H](OC(C)=O)[C@]1(O)C(C)(C)[C@H]4O[C@H]4[C@@]1([H])[C@]2(C)O)C[C@@]3(C)O
InChIInChI=1S/C24H36O8/c1-11(25)30-15-9-23-10-21(5,27)13(18(23)31-12(2)26)7-8-14(23)22(6,28)17-16-19(32-16)20(3,4)24(15,17)29/h13-19,27-29H,7-10H2,1-6H3/t13-,14+,15+,16+,17+,18-,19+,21-,22-,23+,24-/m1/s1
InChIKeyBQXZYRJBFJGDSL-MMSYCLQKSA-N
Species of MetaboliteComponentSourceComments
Streptococcus mutans (ncbitaxon:1309) biofilm (BTO:0002690) MetaboLights (MTBLS3020) Strain: Streptococcus mutans UA159 [NCBI:txid210007]
ChEBI Ontology
Outgoing Relation(s)
Rhodojaponin I (CHEBI:176956) is a diterpene (CHEBI:35190)
IUPAC Name 
[(1S,3R,4R,6R,8S,9S,10R,11R,14R,15R,17R)-17-acetyloxy-4,10,15-trihydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-3-yl] acetate
Manual XrefsDatabases
58827909ChemSpider
Registry NumbersSources
CAS:26116-88-1ChemIDplus