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CHEBI:202314 - Aselacin B

ChEBI IDCHEBI:202314
ChEBI NameAselacin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC46H66N8O12
Net Charge0
Average Mass923.078
Monoisotopic Mass922.48002
SMILESCC(O)CCC/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/C46H66N8O12/c1-29(56)15-9-5-3-6-10-16-32(57)17-11-7-4-8-12-20-39(59)51-35(21-22-38(47)58)44(63)54-42-30(2)66-41(61)27-50-43(62)37(28-55)53-45(64)36(52-40(60)23-24-48-46(42)65)25-31-26-49-34-19-14-13-18-33(31)34/h3,6,10,13-14,16,18-19,26,29-30,35-37,42,49,55-56H,4-5,7-9,11-12,15,17,20-25,27-28H2,1-2H3,(H2,47,58)(H,48,65)(H,50,62)(H,51,59)(H,52,60)(H,53,64)(H,54,63)/b6-3+,16-10+/t29?,30-,35-,36-,37-,42+/m1/s1
InChIKeyYUBIUAUSTIXPQN-SBPAWIRTSA-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 B (CHEBI:202314) 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)-17-hydroxy-9-oxooctadeca-10,12-dienoyl]amino]pentanediamide
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