CHEBI:221637 - Cl-Cyanopeptolin W

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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 Cl-Cyanopeptolin W
ChEBI ID CHEBI:221637
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C47H65ClN10O13
Net Charge 0
Average Mass 1013.540
Monoisotopic Mass 1012.44211
InChI InChI=1S/C47H65ClN10O13/c1-6-24(2)38-46(70)71-25(3)39(56-41(65)31(52-26(4)59)16-19-37(62)63)43(67)53-30(13-10-20-51-47(49)50)40(64)54-32-15-18-36(61)58(44(32)68)34(22-27-11-8-7-9-12-27)45(69)57(5)33(42(66)55-38)23-28-14-17-35(60)29(48)21-28/h7-9,11-12,14,17,21,24-25,30-34,36,38-39,60-61H,6,10,13,15-16,18-20,22-23H2,1-5H3,(H,52,59)(H,53,67)(H,54,64)(H,55,66)(H,56,65)(H,62,63)(H4,49,50,51)/t24?,25-,30-,31?,32-,33-,34-,36+,38?,39-/m0/s1
InChIKey QEIMRSYKGCXPIU-PHZUTIMTSA-N
SMILES ClC1=C(O)C=CC(=C1)C[C@@H]2N(C(=O)[C@@H](N3C(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC([C@H]([C@@H](OC(C(NC2=O)C(CC)C)=O)C)NC(=O)C(NC(=O)C)CCC(=O)O)=O)CC[C@H]3O)CC4=CC=CC=C4)C
Metabolite of Species Details
Microcystisspecies (NCBI:txid1127) 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 Cl-Cyanopeptolin W (CHEBI:221637) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
4-acetamido-5-[[(2S,5S,11S,12S,15S,18S,21R)-2-benzyl-8-butan-2-yl-5-[(3-chloro-4-hydroxyphenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-5-oxopentanoic acid