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CHEBI:215229 - Plectosphaeroic acid A

ChEBI IDCHEBI:215229
ChEBI NamePlectosphaeroic acid A
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SubmitterMetaboLights
DownloadsMolfile
FormulaC39H32N6O10S2
Net Charge0
Average Mass808.851
Monoisotopic Mass808.16213
SMILESCS[C@@]1(CO)C(=O)N2[C@H]3N(c4ccc5oc6cc(=O)c(N)c(C(=O)O)c-6nc5c4C(=O)O)c4ccccc4[C@@]3(c3cnc4ccccc34)[C@H](O)[C@]2(SC)C(=O)N1C
InChIInChI=1S/C39H32N6O10S2/c1-43-36(54)39(57-3)33(52)38(19-15-41-20-10-6-4-8-17(19)20)18-9-5-7-11-21(18)44(34(38)45(39)35(53)37(43,16-46)56-2)22-12-13-24-29(26(22)31(48)49)42-30-25(55-24)14-23(47)28(40)27(30)32(50)51/h4-15,33-34,41,46,52H,16,40H2,1-3H3,(H,48,49)(H,50,51)/t33-,34+,37-,38+,39-/m0/s1
InChIKeyQGERAYAMQHFSHY-IXHQRXDZSA-N
Species of MetaboliteComponentSourceComments
Plectosphaerella cucumerina (ncbitaxon:40658) - PubMed (19537768)
ChEBI Ontology
Outgoing Relation(s)
Plectosphaeroic acid A (CHEBI:215229) is a phenoxazine (CHEBI:25970)
IUPAC Name 
2-amino-8-[(1R,4S,7S,8S,9R)-8-hydroxy-4-(hydroxymethyl)-9-(1H-indol-3-yl)-5-methyl-4,7-bis(methylsulanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-16-yl]-3-oxophenoxazine-1,9-dicarboxylic acid
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27024498ChemSpider