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CHEBI:214017 - Plectosphaeroic acid C

ChEBI IDCHEBI:214017
ChEBI NamePlectosphaeroic acid C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC37H26N6O10S3
Net Charge0
Average Mass810.848
Monoisotopic Mass810.08725
SMILESCN1C(=O)[C@]23SSS[C@@]1(CO)C(=O)N2[C@H]1N(c2ccc4oc5cc(=O)c(N)c(C(=O)O)c-5nc4c2C(=O)O)c2ccccc2[C@@]1(c1cnc2ccccc12)[C@@H]3O
InChIInChI=1S/C37H26N6O10S3/c1-41-34(52)37-31(50)36(17-13-39-18-8-4-2-6-15(17)18)16-7-3-5-9-19(16)42(32(36)43(37)33(51)35(41,14-44)54-56-55-37)20-10-11-22-27(24(20)29(46)47)40-28-23(53-22)12-21(45)26(38)25(28)30(48)49/h2-13,31-32,39,44,50H,14,38H2,1H3,(H,46,47)(H,48,49)/t31-,32+,35-,36+,37-/m0/s1
InChIKeyXOHSXHXUGXCMGR-KEGJJBSFSA-N
Species of MetaboliteComponentSourceComments
Plectosphaerella cucumerina (ncbitaxon:40658) - PubMed (19537768)
ChEBI Ontology
Outgoing Relation(s)
Plectosphaeroic acid C (CHEBI:214017) is a phenoxazine (CHEBI:25970)
IUPAC Name 
2-amino-8-[(1S,2S,3R,11R,14S)-2-hydroxy-14-(hydroxymethyl)-3-(1H-indol-3-yl)-19-methyl-13,18-dioxo-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-trien-10-yl]-3-oxophenoxazine-1,9-dicarboxylic acid
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27024500ChemSpider