CHEBI:206272 - Aspochalamin A

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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 Aspochalamin A
ChEBI ID CHEBI:206272
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C44H55N5O6
Net Charge 0
Average Mass 749.953
Monoisotopic Mass 749.41523
InChI InChI=1S/C44H55N5O6/c1-24(2)19-35-39-27(5)26(4)21-30-20-25(3)15-16-37(50)40(52)36(22-38(51)44(30,39)43(55)49-35)48-34-14-10-8-12-32(34)42(54)47-28(6)41(53)45-18-17-29-23-46-33-13-9-7-11-31(29)33/h7-14,17-18,20-21,23-24,27-28,30,35-37,39-40,46,48,50,52H,15-16,19,22H2,1-6H3,(H,45,53)(H,47,54)(H,49,55)/b18-17+,25-20-/t27-,28-,30+,35+,36?,37?,39+,40?,44-/m1/s1
InChIKey KEELNIMPYFTRIJ-ZBFZKZRASA-N
SMILES O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(CCC(C(C(C1)NC4=C(C(=O)N[C@@H](C(=O)N/C=C/C=5C6=C(C=CC=C6)NC5)C)C=CC=C4)O)O)C)C)CC(C)C
Metabolite of Species Details
Aspergillus niveus (NCBI:txid41281) See: PubMed
Roles Classification
Biological Role(s): fungal metabolite
Any eukaryotic metabolite produced during a metabolic reaction in fungi, the kingdom that includes microorganisms such as the yeasts and moulds.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Aspochalamin A (CHEBI:206272) has role fungal metabolite (CHEBI:76946)
Aspochalamin A (CHEBI:206272) is a cytochalasin (CHEBI:23528)
IUPAC Name
2-[[(1S,9Z,11S,14S,15R,16S)-5,6-dihydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-2,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-9,12-dien-4-yl]amino]-N-[(2R)-1-[[(E)-2-(1H-indol-3-yl)ethenyl]amino]-1-oxopropan-2-yl]benzamide
Manual Xref Database
28282375 ChemSpider
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