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CHEBI:185367 - Neoglabrescin A

Default Structure
ChEBI IDCHEBI:185367
ChEBI NameNeoglabrescin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC23H30O9
Net Charge0
Average Mass450.484
Monoisotopic Mass450.18898
SMILES[H][C@]12CC(=O)C[C@@H](C)[C@]1(O)C1C=C(C)[C@H](OC(C)=O)[C@]13O[C@@]2([H])[C@@](C)(OC(C)=O)[C@H]3OC(C)=O
InChIInChI=1S/C23H30O9/c1-10-7-17-22(28)11(2)8-15(27)9-16(22)19-21(6,31-14(5)26)20(30-13(4)25)23(17,32-19)18(10)29-12(3)24/h7,11,16-20,28H,8-9H2,1-6H3/t11-,16-,17?,18+,19-,20-,21-,22-,23-/m1/s1
InChIKeyRWOHROIADKDRDD-XESBKENASA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
Neoglabrescin A (CHEBI:185367) is a carbonyl compound (CHEBI:36586)
IUPAC Name 
[(1R,2S,6R,7R,11R,12R,13R,14R)-13,14-diacetyloxy-6-hydroxy-3,7,13-trimethyl-9-oxo-15-oxatetracyclo[10.2.1.01,5.06,11]pentadec-3-en-2-yl] acetate
Manual XrefsDatabases
24846811ChemSpider