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CHEBI:223099 - Shikometabolin B

ChEBI IDCHEBI:223099
ChEBI NameShikometabolin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H28O9
Net Charge0
Average Mass556.567
Monoisotopic Mass556.17333
SMILESCC(C)=CCc1c2c(O)c3c(O)c([C@H](O)CC=C(C)C)cc(=O)c3c(O)c2c2c(O)c3c(=O)ccc(=O)c3c(O)c12
InChIInChI=1S/C32H28O9/c1-12(2)5-7-14-20-25(31(40)23-18(35)10-9-17(34)22(23)29(20)38)26-21(14)30(39)27-24(32(26)41)19(36)11-15(28(27)37)16(33)8-6-13(3)4/h5-6,9-11,16,33,37-41H,7-8H2,1-4H3/t16-/m1/s1
InChIKeyCVPJREUJRCTYHX-MRXNPFEDSA-N
Species of MetaboliteComponentSourceComments
Bacteroides (ncbitaxon:816) - DOI (10.1016/s0040-4039(00)75844-8)
ChEBI Ontology
Outgoing Relation(s)
Shikometabolin B (CHEBI:223099) is a naphthols (CHEBI:25392)
IUPAC Name 
3,10,14,16,21-pentahydroxy-17-[(1R)-1-hydroxy-4-methylpent-3-enyl]-12-(3-methylbut-2-enyl)pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1,3,6,9,11,13,15,17,20-nonaene-5,8,19-trione
Manual XrefsDatabases
9932132ChemSpider