CHEBI:218157 - Cyanopeptolin 954

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Cyanopeptolin 954
ChEBI ID CHEBI:218157
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C46H63ClN8O12
Net Charge 0
Average Mass 955.500
Monoisotopic Mass 954.42540
InChI InChI=1S/C46H63ClN8O12/c1-23(2)19-32-41(61)50-31-15-18-37(59)55(44(31)64)34(21-27-11-9-8-10-12-27)45(65)54(7)33(22-28-13-16-35(57)29(47)20-28)42(62)52-38(24(3)4)46(66)67-25(5)39(43(63)51-32)53-40(60)30(49-26(6)56)14-17-36(48)58/h8-13,16,20,23-25,30-34,37-39,57,59H,14-15,17-19,21-22H2,1-7H3,(H2,48,58)(H,49,56)(H,50,61)(H,51,63)(H,52,62)(H,53,60)/t25-,30-,31-,32-,33-,34+,37+,38-,39-/m0/s1
InChIKey JECPFNPTJNKMMN-ZMFSYKMZSA-N
SMILES ClC1=C(O)C=CC(=C1)C[C@@H]2N(C(=O)[C@H](N3C(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC([C@H]([C@@H](OC([C@@H](NC2=O)C(C)C)=O)C)NC(=O)[C@@H](NC(=O)C)CCC(=O)N)=O)CC[C@H]3O)CC4=CC=CC=C4)C
Metabolite of Species Details
Microcystis aeruginosa (NCBI:txid1126) See: PubMed
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 954 (CHEBI:218157) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(2S)-2-acetamido-N-[(2R,5S,8S,11S,12S,15S,18S,21R)-2-benzyl-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide
Manual Xref Database
78440275 ChemSpider
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