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CHEBI:205178 - Penicimutanin B

ChEBI IDCHEBI:205178
ChEBI NamePenicimutanin B
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SubmitterMetaboLights
DownloadsMolfile
FormulaC51H66N4O9
Net Charge0
Average Mass879.108
Monoisotopic Mass878.48298
SMILESC=CC(C)(C)[C@@]12C[C@H]3C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)N3[C@@H]1N([C@H]1OC3(C[C@@H]1NC(=O)/C=C/C(C)CC(C)CCCCCC)[C@@H]1O[C@@H]1C(O)(CC(C)=O)[C@@H]1O[C@@H]13)c1ccccc12
InChIInChI=1S/C51H66N4O9/c1-8-10-11-12-15-29(3)24-30(4)18-23-39(58)52-36-27-51(42-40(62-42)50(61,26-31(5)56)41-43(51)63-41)64-46(36)55-37-17-14-13-16-34(37)49(48(6,7)9-2)28-38-44(59)53-35(45(60)54(38)47(49)55)25-32-19-21-33(57)22-20-32/h9,13-14,16-23,29-30,35-36,38,40-43,46-47,57,61H,2,8,10-12,15,24-28H2,1,3-7H3,(H,52,58)(H,53,59)/b23-18+/t29?,30?,35-,36-,38-,40-,41+,42+,43-,46-,47+,49+,50?,51?/m0/s1
InChIKeyMFGZWUGOBKKTPB-XJKNTLRSSA-N
Species of MetaboliteComponentSourceComments
Talaromyces purpureogenus (ncbitaxon:1266744) - PubMed (24681631)
ChEBI Ontology
Outgoing Relation(s)
Penicimutanin B (CHEBI:205178) is a pyrroloindole (CHEBI:48133)
IUPAC Name 
(E)-N-[(1R,2'S,3S,3'S,5R,7S)-6-hydroxy-2'-[(1S,4S,7S,9R)-4-[(4-hydroxyphenyl)methyl]-9-(2-methylbut-3-en-2-yl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-16-yl]-6-(2-oxopropyl)spiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,5'-oxolane]-3'-yl]-4,6-dimethyldodec-2-enamide
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