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CHEBI:183026 - 22-iso-ecdysone

ChEBI IDCHEBI:183026
ChEBI Name22-iso-ecdysone
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H44O6
Net Charge0
Average Mass464.643
Monoisotopic Mass464.31379
SMILES[H][C@@]12C[C@@H](O)[C@@H](O)C[C@]1(C)[C@@]1([H])CC[C@@]3(C)[C@@](O)(CC[C@]3([H])[C@H](C)[C@@H](O)CCC(C)(C)O)C1=CC2=O
InChIInChI=1S/C27H44O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,22-23,28,30-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20-,22+,23-,25+,26+,27+/m0/s1
InChIKeyUPEZCKBFRMILAV-IOOUKINDSA-N
Species of MetaboliteComponentSourceComments
Rattus norvegicus (ncbitaxon:10116) Esophagus (BTO:0000959) MetaboLights (MTBLS3014)
ChEBI Ontology
Outgoing Relation(s)
22-iso-ecdysone (CHEBI:183026) is a steroid (CHEBI:35341)
IUPAC Name 
(2S,3R,5R,9R,10R,13R,14S,17R)-17-[(2S,3S)-3,6-dihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Manual XrefsDatabases
LMST01010361LIPID MAPS
28536202ChemSpider