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CHEBI:168345 - 3-keto Fusidic acid

ChEBI IDCHEBI:168345
ChEBI Name3-keto Fusidic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H46O6
Net Charge0
Average Mass514.703
Monoisotopic Mass514.32944
SMILES[H][C@@]12[C@H](O)C[C@@]3([H])/C(=C(\CCC=C(C)C)C(=O)O)[C@@H](OC(C)=O)C[C@]3(C)[C@@]1(C)CC[C@@]1([H])[C@H](C)C(=O)CC[C@]21C
InChIInChI=1S/C31H46O6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32/h9,18,21-22,24-25,27,34H,8,10-16H2,1-7H3,(H,35,36)/b26-20-/t18-,21-,22-,24+,25-,27-,29-,30-,31-/m0/s1
InChIKeyDEKASDKLVVYODQ-UKHRKFAVSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
3-keto Fusidic acid (CHEBI:168345) is a steroid ester (CHEBI:47880)
IUPAC Name 
(2Z)-2-[(4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-3-oxo-1,2,4,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid
Manual XrefsDatabases
30784497ChemSpider