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CHEBI:212370 - Shikometabolin C

ChEBI IDCHEBI:212370
ChEBI NameShikometabolin C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H28O8
Net Charge0
Average Mass540.568
Monoisotopic Mass540.17842
SMILESCC(C)=C/C=C/[C@@]12C(=O)c3c(O)ccc(O)c3C(=O)[C@@H]1c1c(O)c3c(c(O)c1C[C@@H]2C=C(C)C)C(=O)C=CC3=O
InChIInChI=1S/C32H28O8/c1-14(2)6-5-11-32-16(12-15(3)4)13-17-22(29(38)24-19(34)8-7-18(33)23(24)28(17)37)27(32)30(39)25-20(35)9-10-21(36)26(25)31(32)40/h5-12,16,27,35-38H,13H2,1-4H3/b11-5+/t16-,27-,32-/m0/s1
InChIKeyWPWUAMXXODEDQZ-NAFBJLCISA-N
Species of MetaboliteComponentSourceComments
Bacteroides (ncbitaxon:816) - DOI (10.1016/s0040-4039(00)75844-8)
ChEBI Ontology
Outgoing Relation(s)
Shikometabolin C (CHEBI:212370) is a anthraquinone (CHEBI:22580)
IUPAC Name 
(7R,7aS,13aR)-5,9,12,14-tetrahydroxy-7a-[(1E)-4-methylpenta-1,3-dienyl]-7-(2-methylprop-1-enyl)-7,13a-dihydro-6H-pentaphene-1,4,8,13-tetrone
Manual XrefsDatabases
78437466ChemSpider