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CHEBI:219883 - Merosterol A

ChEBI IDCHEBI:219883
ChEBI NameMerosterol A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H32Cl2O8
Net Charge0
Average Mass567.462
Monoisotopic Mass566.14742
SMILESCOC[C@]1(C)[C@H]2[C@H]3OC(=O)[C@]2(CC[C@@H]1Cl)[C@]1(O)C[C@@H](O)[C@]2(C)C(=Cc4c5c(cc(Cl)c42)OCO5)[C@@]1(C)[C@H]3O
InChIInChI=1S/C28H32Cl2O8/c1-24(10-35-4)16(30)5-6-27-21(24)20(38-23(27)33)22(32)26(3)15-7-12-18(13(29)8-14-19(12)37-11-36-14)25(15,2)17(31)9-28(26,27)34/h7-8,16-17,20-22,31-32,34H,5-6,9-11H2,1-4H3/t16-,17+,20+,21+,22-,24-,25-,26-,27+,28-/m0/s1
InChIKeyHBFUMXRTGQYCEA-SCJHGSEDSA-N
Species of MetaboliteComponentSourceComments
Scytonemaspecies PCC 10023 (ncbitaxon:1680591) - PubMed (28370791)
ChEBI Ontology
Outgoing Relation(s)
Merosterol A (CHEBI:219883) is a benzodioxoles (CHEBI:38298)
IUPAC Name 
(1S,2S,4R,5R,17S,18R,19R,20S,21S,22S)-7,22-dichloro-2,4,18-trihydroxy-21-(methoxymethyl)-5,17,21-trimethyl-10,12,26-trioxaheptacyclo[17.5.2.01,20.02,17.05,16.06,14.09,13]hexacosa-6,8,13,15-tetraen-25-one
Manual XrefsDatabases
61708480ChemSpider