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CHEBI:209279 - Penicimutanin A

ChEBI IDCHEBI:209279
ChEBI NamePenicimutanin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC51H66N4O8
Net Charge0
Average Mass863.109
Monoisotopic Mass862.48807
SMILESC=CC(C)(C)[C@@]12C[C@H]3C(=O)N[C@@H](Cc4ccccc4)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/C51H66N4O8/c1-8-10-11-13-18-30(3)25-31(4)23-24-39(57)52-36-28-51(42-40(61-42)50(60,27-32(5)56)41-43(51)62-41)63-46(36)55-37-22-17-16-21-34(37)49(48(6,7)9-2)29-38-44(58)53-35(45(59)54(38)47(49)55)26-33-19-14-12-15-20-33/h9,12,14-17,19-24,30-31,35-36,38,40-43,46-47,60H,2,8,10-11,13,18,25-29H2,1,3-7H3,(H,52,57)(H,53,58)/b24-23+/t30?,31?,35-,36-,38-,40-,41+,42+,43-,46-,47+,49+,50?,51?/m0/s1
InChIKeyWOFBYLSHIWTMTR-VRXBXZFBSA-N
Species of MetaboliteComponentSourceComments
Talaromyces purpureogenus (ncbitaxon:1266744) - PubMed (24681631)
ChEBI Ontology
Outgoing Relation(s)
Penicimutanin A (CHEBI:209279) is a pyrroloindole (CHEBI:48133)
IUPAC Name 
(E)-N-[(1R,2'S,3S,3'S,5R,7S)-2'-[(1S,4S,7S,9R)-4-benzyl-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-hydroxy-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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