CHEBI:214336 - Aspochalamin D

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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 D
ChEBI ID CHEBI:214336
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C44H55N5O4
Net Charge 0
Average Mass 717.955
Monoisotopic Mass 717.42541
InChI InChI=1S/C44H55N5O4/c1-26(2)21-38-40-29(5)28(4)23-32-22-27(3)13-7-8-14-33(24-39(50)44(32,40)43(53)49-38)48-37-18-12-10-16-35(37)42(52)47-30(6)41(51)45-20-19-31-25-46-36-17-11-9-15-34(31)36/h9-12,15-20,22-23,25-26,29-30,32-33,38,40,46,48H,7-8,13-14,21,24H2,1-6H3,(H,45,51)(H,47,52)(H,49,53)/b20-19+,27-22-/t29-,30-,32+,33?,38+,40+,44-/m1/s1
InChIKey PCJFHYLIYGCNOL-PTWPLCFUSA-N
SMILES O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(CCCCC(C1)NC4=C(C(=O)N[C@@H](C(=O)N/C=C/C=5C6=C(C=CC=C6)NC5)C)C=CC=C4)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 D (CHEBI:214336) has role fungal metabolite (CHEBI:76946)
Aspochalamin D (CHEBI:214336) is a cytochalasin (CHEBI:23528)
IUPAC Name
N-[(2R)-1-[[(E)-2-(1H-indol-3-yl)ethenyl]amino]-1-oxopropan-2-yl]-2-[[(1S,9Z,11S,14S,15R,16S)-9,13,14-trimethyl-16-(2-methylpropyl)-2,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-9,12-dien-4-yl]amino]benzamide
Manual Xref Database
78441522 ChemSpider
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