CHEBI:221414 - Cyanopeptolin 997 A

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ChEBI Name Cyanopeptolin 997 A
ChEBI ID CHEBI:221414
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C49H75N9O13
Net Charge 0
Average Mass 998.189
Monoisotopic Mass 997.54843
InChI InChI=1S/C49H75N9O13/c1-25(2)21-34-43(64)52-33-17-19-40(62)58(47(33)68)38(23-27(5)6)48(69)56(9)37(24-30-12-14-31(60)15-13-30)45(66)54-35(22-26(3)4)49(70)71-28(7)41(46(67)53-34)55-42(63)32(16-18-39(50)61)51-44(65)36-11-10-20-57(36)29(8)59/h12-15,25-28,32-38,40-41,60,62H,10-11,16-24H2,1-9H3,(H2,50,61)(H,51,65)(H,52,64)(H,53,67)(H,54,66)(H,55,63)
InChIKey ISFDOCSKWOKPKT-UHFFFAOYSA-N
SMILES O=C1OC(C(NC(=O)C(NC(=O)C2N(C(=O)C)CCC2)CCC(=O)N)C(=O)NC(C(=O)NC3CCC(N(C(C(N(C(C(NC1CC(C)C)=O)CC4=CC=C(O)C=C4)C)=O)CC(C)C)C3=O)O)CC(C)C)C
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 Cyanopeptolin 997 A (CHEBI:221414) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
2-[(1-acetylpyrrolidine-2-carbonyl)amino]-N-[21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2,8,15-tris(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide