CHEBI:204251 - Penicillanthranin B

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Penicillanthranin B
ChEBI ID CHEBI:204251
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C28H24O11
Net Charge 0
Average Mass 536.489
Monoisotopic Mass 536.13186
InChI InChI=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
InChIKey NOXJVOYPWPDNGN-GGZILCNGSA-N
SMILES O=C1C2=C(O)C(=C(O)C=C2C(=O)C=3C1=C(O)C=C(CO)C3)[C@H]4O[C@@H]([C@@H](C)C=5C4=C(O)C(=C(O)C5C)C(=O)O)C
Metabolite of Species Details
Penicillium (NCBI:txid5073) See: DOI
ChEBI Ontology
Outgoing 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 Xref Database
29215050 ChemSpider
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