CHEBI:212134 - Penochalasin I

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Penochalasin I
ChEBI ID CHEBI:212134
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C32H36N2O4
Net Charge 0
Average Mass 512.650
Monoisotopic Mass 512.26751
InChI InChI=1S/C32H36N2O4/c1-18-8-7-9-20-14-15-30(3)28-22(21-10-5-6-11-23(21)33-28)17-25-31(30,4)32(20,29(38)34-25)26(36)13-12-24(35)27(37)19(2)16-18/h5-7,9-13,16,18,20,25,27,33,37H,8,14-15,17H2,1-4H3,(H,34,38)/b9-7+,13-12?,19-16+/t18-,20-,25-,27+,30-,31+,32-/m0/s1
InChIKey CNOXPHKUUAMNSN-VXHPOFCZSA-N
SMILES O=C1C=CC(=O)[C@H](O)C(=C[C@H](CC=C[C@@H]2[C@@]13C(=O)N[C@@H]4[C@@]3([C@](C=5NC=6C=CC=CC6C5C4)(CC2)C)C)C)C
Metabolite of Species Details
Penicillium chrysogenum (NCBI:txid5076) See: PubMed
ChEBI Ontology
Outgoing Penochalasin I (CHEBI:212134) is a organic heterotetracyclic compound (CHEBI:38163)
Penochalasin I (CHEBI:212134) is a organonitrogen heterocyclic compound (CHEBI:38101)
IUPAC Name
(1S,6R,7E,9S,11E,13R,16R,27S,30R)-6-hydroxy-7,9,16,30-tetramethyl-18,28-diazahexacyclo[14.13.1.01,13.017,25.019,24.027,30]triaconta-3,7,11,17(25),19,21,23-heptaene-2,5,29-trione