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CHEBI:217118 - Aselacin A

ChEBI IDCHEBI:217118
ChEBI NameAselacin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC46H68N8O11
Net Charge0
Average Mass909.095
Monoisotopic Mass908.50075
SMILESCCCCC/C=C/C=C/C(O)CCCCCCCC(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H]1C(=O)NCCC(=O)N[C@H](Cc2cnc3ccccc23)C(=O)N[C@H](CO)C(=O)NCC(=O)O[C@@H]1C
InChIInChI=1S/C46H68N8O11/c1-3-4-5-6-7-9-12-17-32(56)18-13-10-8-11-14-21-39(58)51-35(22-23-38(47)57)44(62)54-42-30(2)65-41(60)28-50-43(61)37(29-55)53-45(63)36(52-40(59)24-25-48-46(42)64)26-31-27-49-34-20-16-15-19-33(31)34/h7,9,12,15-17,19-20,27,30,32,35-37,42,49,55-56H,3-6,8,10-11,13-14,18,21-26,28-29H2,1-2H3,(H2,47,57)(H,48,64)(H,50,61)(H,51,58)(H,52,59)(H,53,63)(H,54,62)/b9-7+,17-12+/t30-,32?,35-,36-,37-,42+/m1/s1
InChIKeyAYUIKFCHOSVYEV-YMZRBSATSA-N
Species of MetaboliteComponentSourceComments
Acremoniumspecies (ncbitaxon:2046025) - PubMed (8040048)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Aselacin A (CHEBI:217118) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(2R)-N-[(6R,9R,16S,17R)-6-(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-17-methyl-2,5,8,11,15-pentaoxo-1-oxa-4,7,10,14-tetrazacycloheptadec-16-yl]-2-[[(10E,12E)-9-hydroxyoctadeca-10,12-dienoyl]amino]pentanediamide
Manual XrefsDatabases
8030062ChemSpider