CHEBI:221419 - Cyanopeptolin 997 B

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ChEBI Name Cyanopeptolin 997 B
ChEBI ID CHEBI:221419
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)22-34-43(63)52-33-18-20-39(61)58(47(33)67)41(27(5)6)48(68)56(9)37(24-30-13-15-31(70-10)16-14-30)45(65)54-35(23-26(3)4)49(69)71-28(7)40(46(66)53-34)55-42(62)32(17-19-38(50)60)51-44(64)36-12-11-21-57(36)29(8)59/h13-16,25-28,32-37,39-41,61H,11-12,17-24H2,1-10H3,(H2,50,60)(H,51,64)(H,52,63)(H,53,66)(H,54,65)(H,55,62)
InChIKey SXHHUANHHDDXLK-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(OC)C=C4)C)=O)C(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 )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Cyanopeptolin 997 B (CHEBI:221419) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
2-[(1-acetylpyrrolidine-2-carbonyl)amino]-N-[21-hydroxy-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-8,15-bis(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide