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CHEBI:2450 - aculeacin A

Default Structure
ChEBI IDCHEBI:2450
ChEBI Nameaculeacin A
Stars
DefinitionA lipopeptide that is isolated from Aspergillus aculeatus and exhibits antifungal activity.
Last Modified18 October 2019
DownloadsMolfile
FormulaC51H82N8O17
Net Charge0
Average Mass1079.256
Monoisotopic Mass1078.57979
SMILESCCCCCCCCCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIInChI=1S/C51H82N8O17/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-37(66)53-32-23-35(64)47(72)57-49(74)41-42(67)27(2)25-59(41)51(76)39(34(63)24-36(52)65)55-48(73)40(44(69)43(68)29-18-20-30(61)21-19-29)56-46(71)33-22-31(62)26-58(33)50(75)38(28(3)60)54-45(32)70/h18-21,27-28,31-35,38-44,47,60-64,67-69,72H,4-17,22-26H2,1-3H3,(H2,52,65)(H,53,66)(H,54,70)(H,55,73)(H,56,71)(H,57,74)/t27-,28+,31+,32-,33-,34+,35+,38-,39-,40-,41-,42-,43-,44-,47+/m0/s1
InChIKeyFBCLKBXYZRAXNA-PDIPHZEPSA-N
Species of MetaboliteComponentSourceComments
Aspergillus aculeatus (ncbitaxon:5053) - PubMed (324959)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Roles:
antifungal agent  An antimicrobial agent that destroys fungi by suppressing their ability to grow or reproduce.
antimicrobial agent  A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.
Aspergillus metabolite  Any fungal metabolite produced during a metabolic reaction in the mould, Aspergillus .
ChEBI Ontology
Outgoing Relation(s)
aculeacin A (CHEBI:2450) has role Aspergillus metabolite (CHEBI:76956)
aculeacin A (CHEBI:2450) has role antifungal agent (CHEBI:35718)
aculeacin A (CHEBI:2450) has role antimicrobial agent (CHEBI:33281)
aculeacin A (CHEBI:2450) is a heterodetic cyclic peptide (CHEBI:24533)
aculeacin A (CHEBI:2450) is a lipopeptide (CHEBI:46895)
Synonyms  Source
aculeacin AIUBMB
Aculeacin AKEGG COMPOUND
AculeacinsChemIDplus
Manual XrefsDatabases
C00016077KNApSAcK
C01776KEGG COMPOUND
CPD-13365MetaCyc
Registry NumbersSources
Reaxys:26317172Reaxys
CAS:58814-86-1ChemIDplus
CAS:58814-86-1KEGG COMPOUND
Citations