CHEBI:80074 - Aeruginopeptin 228A

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ChEBI Name Aeruginopeptin 228A
ChEBI ID CHEBI:80074
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C52H68N8O15
Net Charge 0
Average Mass 1045.14090
Monoisotopic Mass 1044.480
InChI InChI=1S/C52H68N8O15/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/h7-19,27-29,35-39,41-44,61-64,66H,6,20-26H2,1-5H3,(H2,53,65)(H,54,70)(H,55,68)(H,56,71)(H,57,69)(H,58,67)/t27-,28+,29+,35-,36-,37-,38-,39+,41+,42-,43-,44-/m0/s1
InChIKey UXBXSFBQJFREKB-ARBIPWNZSA-N
SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)N2[C@H](O)CC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](O)Cc3ccc(O)cc3)[C@@H](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 228A (CHEBI:80074) is a cyclodepsipeptide (CHEBI:35213)
Manual Xref Database
C15746 KEGG COMPOUND
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