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CHEBI:197984 - Nigrodiquinone A

ChEBI IDCHEBI:197984
ChEBI NameNigrodiquinone A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H32O12
Net Charge0
Average Mass596.585
Monoisotopic Mass596.18938
SMILESCOc1cc(O)c2c(c1O)[C@H](C1=CC(=O)c3cc4c(c(O)c3C1=O)C[C@](C)(O)[C@H](O)[C@H]4O)[C@H]1C[C@](C)(O)[C@H](O)C[C@H]1C2=O
InChIInChI=1S/C31H32O12/c1-30(41)8-14-11(6-19(30)34)24(35)22-17(33)7-18(43-3)28(39)23(22)20(14)13-5-16(32)12-4-10-15(26(37)21(12)25(13)36)9-31(2,42)29(40)27(10)38/h4-5,7,11,14,19-20,27,29,33-34,37-42H,6,8-9H2,1-3H3/t11-,14+,19-,20-,27+,29-,30+,31+/m1/s1
InChIKeyBCWURZSMLDERHF-VEEXPGODSA-N
Species of MetaboliteComponentSourceComments
Nigrosporaspecies (ncbitaxon:1715238) - PubMed (27005638)
ChEBI Ontology
Outgoing Relation(s)
Nigrodiquinone A (CHEBI:197984) is a anthraquinone (CHEBI:22580)
IUPAC Name 
(5S,6R,7S)-2-[(2S,3R,4aR,9R,9aR)-2,3,5,8-tetrahydroxy-7-methoxy-2-methyl-10-oxo-1,3,4,4a,9,9a-hexahydroanthracen-9-yl]-5,6,7,9-tetrahydroxy-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione
Manual XrefsDatabases
58196611ChemSpider