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CHEBI:223550 - Penochalasin A1

ChEBI IDCHEBI:223550
ChEBI NamePenochalasin A1
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SubmitterMetaboLights
DownloadsMolfile
FormulaC33H35N3O4
Net Charge0
Average Mass537.660
Monoisotopic Mass537.26276
SMILESC/C1=C\[C@@H](C)C/C=C/[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4cnc5ccccc45)NC(=O)[C@]32c2ccc(n2)C(=O)C1=O
InChIInChI=1S/C33H35N3O4/c1-17-8-7-10-22-30-32(4,40-30)19(3)27-25(15-20-16-34-23-11-6-5-9-21(20)23)36-31(39)33(22,27)26-13-12-24(35-26)29(38)28(37)18(2)14-17/h5-7,9-14,16-17,19,22,25,27,30,34-35H,8,15H2,1-4H3,(H,36,39)/b10-7+,18-14+/t17-,19-,22-,25-,27-,30-,32+,33+/m0/s1
InChIKeyVOLUCNCCBUTEQO-KOHYOEEMSA-N
Species of MetaboliteComponentSourceComments
Xylaria (ncbitaxon:37991) - DOI (10.1039/p19960000239)
ChEBI Ontology
Outgoing Relation(s)
Penochalasin A1 (CHEBI:223550) is a azamacrocycle (CHEBI:52898)
Penochalasin A1 (CHEBI:223550) is a keratan 6'-sulfate (CHEBI:18331)
IUPAC Name 
(2R,5S,6R,7S,8R,10S,11R,12E,15S,16E)-5-(1H-indol-3-ylmethyl)-7,8,15,17-tetramethyl-9-oxa-4,23-diazapentacyclo[18.2.1.02,6.02,11.08,10]tricosa-1(22),12,16,20-tetraene-3,18,19-trione
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24711999ChemSpider