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CHEBI:183845 - 11-ketofusidic acid

ChEBI IDCHEBI:183845
ChEBI Name11-ketofusidic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H46O6
Net Charge0
Average Mass514.703
Monoisotopic Mass514.32944
SMILES[H][C@]12CCC3[C@H](C)[C@H](O)CC[C@]3(C)[C@]1([H])C(=O)C[C@@]1([H])/C(=C(\CCC=C(C)C)C(=O)O)[C@@H](OC(=O)CC)C[C@]21C
InChIInChI=1S/C31H46O6/c1-7-26(34)37-25-16-31(6)21-12-11-20-18(4)23(32)13-14-30(20,5)28(21)24(33)15-22(31)27(25)19(29(35)36)10-8-9-17(2)3/h9,18,20-23,25,28,32H,7-8,10-16H2,1-6H3,(H,35,36)/b27-19-/t18-,20?,21-,22-,23+,25-,28-,30-,31+/m0/s1
InChIKeyISLLRJYHCSQDTN-LFPDIBHUSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) small intestine (BTO:0000651) MetaboLights (MTBLS3486) Strain: C57BL/6 Mouse [THESAURUS.OWL#C14424]
Nippostrongylus brasiliensis (ncbitaxon:27835) Whole Organism (NCIT:C13413) MetaboLights (MTBLS3486)
ChEBI Ontology
Outgoing Relation(s)
11-ketofusidic acid (CHEBI:183845) is a steroid ester (CHEBI:47880)
IUPAC Name 
(2Z)-2-[(3R,4S,8S,9R,10S,13R,14R,16S)-3-hydroxy-4,10,14-trimethyl-11-oxo-16-propanoyloxy-2,3,4,5,6,7,8,9,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid
Manual XrefsDatabases
2339584ChemSpider
Registry NumbersSources
CAS:16711-91-4ChemIDplus