EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:204251 - Penicillanthranin B

ChEBI IDCHEBI:204251
ChEBI NamePenicillanthranin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H24O11
Net Charge0
Average Mass536.489
Monoisotopic Mass536.13186
SMILESCc1c(O)c(C(=O)O)c(O)c2c1[C@H](C)[C@@H](C)O[C@@H]2c1c(O)cc2c(c1O)C(=O)c1c(O)cc(CO)cc1C2=O
InChIInChI=1S/C28H24O11/c1-8-10(3)39-27(20-16(8)9(2)22(32)21(26(20)36)28(37)38)19-15(31)6-13-18(25(19)35)24(34)17-12(23(13)33)4-11(7-29)5-14(17)30/h4-6,8,10,27,29-32,35-36H,7H2,1-3H3,(H,37,38)/t8-,10-,27-/m1/s1
InChIKeyNOXJVOYPWPDNGN-GGZILCNGSA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - DOI (10.1016/j.tet.2012.07.060)
ChEBI Ontology
Outgoing Relation(s)
Penicillanthranin B (CHEBI:204251) is a hydroxyanthraquinones (CHEBI:37485)
IUPAC Name 
(1S,3R,4S)-6,8-dihydroxy-3,4,5-trimethyl-1-[1,3,8-trihydroxy-6-(hydroxymethyl)-9,10-dioxoanthracen-2-yl]-3,4-dihydro-1H-isochromene-7-carboxylic acid
Manual XrefsDatabases
29215050ChemSpider