CHEBI:213000 - Aspersymmetide 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 Aspersymmetide A
ChEBI ID CHEBI:213000
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C42H42N6O6
Net Charge 0
Average Mass 726.834
Monoisotopic Mass 726.31658
InChI InChI=1S/C42H42N6O6/c49-37-29-17-7-9-19-31(29)43-40(52)36-22-12-24-48(36)42(54)34(26-28-15-5-2-6-16-28)46-38(50)30-18-8-10-20-32(30)44-39(51)35-21-11-23-47(35)41(53)33(45-37)25-27-13-3-1-4-14-27/h1-10,13-20,33-36H,11-12,21-26H2,(H,43,52)(H,44,51)(H,45,49)(H,46,50)/t33-,34-,35-,36-/m0/s1
InChIKey WBBCRPVEXYAHTH-ZYADHFCISA-N
SMILES O=C1N[C@H](C(=O)N2[C@H](C(=O)NC3=C(C(=O)N[C@H](C(N4[C@H](C(NC5=C1C=CC=C5)=O)CCC4)=O)CC6=CC=CC=C6)C=CC=C3)CCC2)CC7=CC=CC=C7
Metabolite of Species Details
Aspergillus versicolor (NCBI:txid46472) See: PubMed
ChEBI Ontology
Outgoing Aspersymmetide A (CHEBI:213000) has functional parent α-amino acid (CHEBI:33704)
Aspersymmetide A (CHEBI:213000) is a organonitrogen compound (CHEBI:35352)
Aspersymmetide A (CHEBI:213000) is a organooxygen compound (CHEBI:36963)
IUPAC Name
(4S,10S,21S,27S)-10,27-dibenzyl-2,8,11,19,25,28-hexazapentacyclo[28.4.0.04,8.013,18.021,25]tetratriaconta-1(34),13,15,17,30,32-hexaene-3,9,12,20,26,29-hexone
Manual Xref Database
62816325 ChemSpider
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