EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:216888 - Plectosphaeroic acid B

ChEBI IDCHEBI:216888
ChEBI NamePlectosphaeroic acid B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC39H32N6O9S2
Net Charge0
Average Mass792.852
Monoisotopic Mass792.16722
SMILESCS[C@@]1(C)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/C39H32N6O9S2/c1-37(55-3)35(52)45-34-38(19-16-41-20-11-7-5-9-17(19)20,33(51)39(45,56-4)36(53)43(37)2)18-10-6-8-12-21(18)44(34)22-13-14-24-29(26(22)31(47)48)42-30-25(54-24)15-23(46)28(40)27(30)32(49)50/h5-16,33-34,41,51H,40H2,1-4H3,(H,47,48)(H,49,50)/t33-,34+,37-,38+,39-/m0/s1
InChIKeyJAFMWNYBHBAYHM-IXHQRXDZSA-N
Species of MetaboliteComponentSourceComments
Plectosphaerella cucumerina (ncbitaxon:40658) - PubMed (19537768)
ChEBI Ontology
Outgoing Relation(s)
Plectosphaeroic acid B (CHEBI:216888) is a phenoxazine (CHEBI:25970)
IUPAC Name 
2-amino-8-[(1R,4S,7S,8S,9R)-8-hydroxy-9-(1H-indol-3-yl)-4,5-dimethyl-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
Manual XrefsDatabases
27024499ChemSpider