CHEBI:218296 - Caeruleoramularin

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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 Caeruleoramularin
ChEBI ID CHEBI:218296
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C30H22O9
Net Charge 0
Average Mass 526.497
Monoisotopic Mass 526.12638
InChI InChI=1S/C30H22O9/c1-11-6-15-25(20(34)7-11)29(38)39-28-19(33)3-2-16-22-12(10-30(16,28)27(15)37)8-21(35)24-14(22)9-13-17(31)4-5-18(32)23(13)26(24)36/h2-9,16,19,27-28,33-37H,10H2,1H3/t16-,19-,27+,28-,30+/m1/s1
InChIKey RSVFSMISAGENOT-IHHAGJFESA-N
SMILES O=C1O[C@H]2[C@@]3([C@@H](C=4C=5C(=C(O)C=6C(=O)C=CC(C6C5)=O)C(=CC4C3)O)C=C[C@H]2O)[C@H](C=7C1=C(O)C=C(C)C7)O
Metabolite of Species Details
Ramularia collo-cygni (NCBI:txid112498) See: PubMed
ChEBI Ontology
Outgoing Caeruleoramularin (CHEBI:218296) is a anthraquinone (CHEBI:22580)
IUPAC Name
(1S,17R,20R,21S,30S)-5,7,20,25,30-pentahydroxy-27-methyl-22-oxaheptacyclo[15.13.0.01,21.03,16.06,15.08,13.024,29]triaconta-3,5,7,10,13,15,18,24(29),25,27-decaene-9,12,23-trione