CHEBI:80073 - Aeruginopeptin 95B

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ChEBI Name Aeruginopeptin 95B
ChEBI ID CHEBI:80073
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C56H79N9O17
Net Charge 0
Average Mass 1150.27660
Monoisotopic Mass 1149.559
InChI InChI=1S/C56H79N9O17/c1-7-28(2)44-56(81)82-31(5)46(63-48(73)37(21-23-42(57)71)58-52(77)45(29(3)66)62-51(76)41(70)27-34-15-19-36(69)20-16-34)53(78)60-39(25-33-13-17-35(68)18-14-33)49(74)59-38-22-24-43(72)65(54(38)79)47(30(4)67)55(80)64(6)40(50(75)61-44)26-32-11-9-8-10-12-32/h8-13,15-17,19-20,28-31,33,35,37-41,43-47,66-70,72H,7,14,18,21-27H2,1-6H3,(H2,57,71)(H,58,77)(H,59,74)(H,60,78)(H,61,75)(H,62,76)(H,63,73)
InChIKey TUPDMLYCDOSVAR-UHFFFAOYSA-N
SMILES CCC(C)C1NC(=O)C(Cc2ccccc2)N(C)C(=O)C(C(C)O)N2C(O)CCC(NC(=O)C(CC3CCC(O)C=C3)NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(O)Cc3ccc(O)cc3)C(C)O)C(C)OC1=O)C2=O
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 Aeruginopeptin 95B (CHEBI:80073) is a cyclodepsipeptide (CHEBI:35213)
Manual Xref Database
C15745 KEGG COMPOUND
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