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CHEBI:213356 - Torrubiellin A

ChEBI IDCHEBI:213356
ChEBI NameTorrubiellin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H20O8
Net Charge0
Average Mass508.482
Monoisotopic Mass508.11582
SMILESCc1cc(O)c2c(c1)[C@@H](O)[C@@]13Cc4cc(O)c5c(c4[C@@H]1C=CC(=O)C3=C2O)C(=O)c1cccc(O)c1C5=O
InChIInChI=1S/C30H20O8/c1-11-7-14-22(18(33)8-11)28(37)25-17(32)6-5-15-20-12(10-30(15,25)29(14)38)9-19(34)23-24(20)26(35)13-3-2-4-16(31)21(13)27(23)36/h2-9,15,29,31,33-34,37-38H,10H2,1H3/t15-,29+,30-/m0/s1
InChIKeyPJYUJLPOYGUINZ-UNLKTBDBSA-N
Species of MetaboliteComponentSourceComments
Torrubiella (ncbitaxon:153665) - PubMed (23010900)
ChEBI Ontology
Outgoing Relation(s)
Torrubiellin A (CHEBI:213356) is a anthraquinone (CHEBI:22580)
IUPAC Name 
(1S,17S,29R)-5,9,22,24,29-pentahydroxy-26-methylheptacyclo[15.12.0.01,21.03,16.06,15.08,13.023,28]nonacosa-3,5,8(13),9,11,15,18,21,23(28),24,26-undecaene-7,14,20-trione
Manual XrefsDatabases
78438034ChemSpider