CHEBI:217118 - Aselacin 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 Aselacin A
ChEBI ID CHEBI:217118
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C46H68N8O11
Net Charge 0
Average Mass 909.095
Monoisotopic Mass 908.50076
InChI InChI=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
InChIKey AYUIKFCHOSVYEV-YMZRBSATSA-N
SMILES O=C1NCCC(=O)N[C@@H](C(=O)N[C@@H](C(NCC(O[C@@H]([C@@H]1NC(=O)[C@H](NC(=O)CCCCCCCC(O)/C=C/C=C/CCCCC)CCC(=O)N)C)=O)=O)CO)CC=2C3=C(C=CC=C3)NC2
Metabolite of Species Details
Acremoniumspecies (NCBI:txid2046025) See: PubMed
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
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ChEBI Ontology
Outgoing 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 Xref Database
8030062 ChemSpider
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