CHEBI:80075 - Aeruginopeptin 228B

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ChEBI Name Aeruginopeptin 228B
ChEBI ID CHEBI:80075
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C52H72N8O15
Net Charge 0
Average Mass 1049.17270
Monoisotopic Mass 1048.512
InChI InChI=1S/C52H72N8O15/c1-6-27(2)42-52(74)75-29(4)43(58-45(67)35(20-22-40(53)65)54-48(70)39(64)26-32-14-18-34(63)19-15-32)49(71)56-37(24-31-12-16-33(62)17-13-31)46(68)55-36-21-23-41(66)60(50(36)72)44(28(3)61)51(73)59(5)38(47(69)57-42)25-30-10-8-7-9-11-30/h7-12,14-16,18-19,27-29,31,33,35-39,41-44,61-64,66H,6,13,17,20-26H2,1-5H3,(H2,53,65)(H,54,70)(H,55,68)(H,56,71)(H,57,69)(H,58,67)
InChIKey NPFMRWVLZMWWHA-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(O)Cc3ccc(O)cc3)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 228B (CHEBI:80075) is a cyclodepsipeptide (CHEBI:35213)
Manual Xref Database
C15747 KEGG COMPOUND
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