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CHEBI:219600 - Isatropolone B

ChEBI IDCHEBI:219600
ChEBI NameIsatropolone B
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SubmitterMetaboLights
DownloadsMolfile
FormulaC24H24O9
Net Charge0
Average Mass456.447
Monoisotopic Mass456.14203
SMILESCCCC(=O)C1=C2C=C(C)Oc3c4c(c(=O)cc(c32)C1=O)[C@]1(O)[C@H](O4)O[C@H](C)[C@@H](OC)[C@@H]1O
InChIInChI=1S/C24H24O9/c1-5-6-13(25)16-11-7-9(2)31-20-15(11)12(18(16)27)8-14(26)17-21(20)33-23-24(17,29)22(28)19(30-4)10(3)32-23/h7-8,10,19,22-23,28-29H,5-6H2,1-4H3/t10-,19-,22+,23+,24-/m1/s1
InChIKeyGPTONKSPQNETHU-YTAGPCPYSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (28371116)
ChEBI Ontology
Outgoing Relation(s)
Isatropolone B (CHEBI:219600) is a oxacycle (CHEBI:38104)
IUPAC Name 
(4S,6R,7S,8S,9R)-15-butanoyl-8,9-dihydroxy-7-methoxy-6,18-dimethyl-3,5,19-trioxapentacyclo[11.6.1.02,10.04,9.016,20]icosa-1(20),2(10),12,15,17-pentaene-11,14-dione
Manual XrefsDatabases
78440639ChemSpider