CHEBI:213834 - Microginin KR787

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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 Microginin KR787
ChEBI ID CHEBI:213834
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information ZINC000085646088
Download Molfile XML SDF
Formula C40H58ClN5O9
Net Charge 0
Average Mass 788.380
Monoisotopic Mass 787.39231
InChI InChI=1S/C40H58ClN5O9/c1-25(2)22-34(39(53)46-21-9-11-33(46)36(50)44-32(40(54)55)24-27-14-18-29(48)19-15-27)45(3)38(52)31(23-26-12-16-28(47)17-13-26)43-37(51)35(49)30(42)10-7-5-4-6-8-20-41/h12-19,25,30-35,47-49H,4-11,20-24,42H2,1-3H3,(H,43,51)(H,44,50)(H,54,55)/t30-,31+,32+,33-,34-,35-/m0/s1
InChIKey LDCCHPQMLCMPIZ-RDWYLJQVSA-N
SMILES ClCCCCCCC[C@H](N)[C@H](O)C(=O)N[C@@H](C(=O)N([C@H](C(=O)N1[C@H](C(=O)N[C@@H](C(=O)O)CC2=CC=C(O)C=C2)CCC1)CC(C)C)C)CC3=CC=C(O)C=C3
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 )
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ChEBI Ontology
Outgoing Microginin KR787 (CHEBI:213834) is a peptide (CHEBI:16670)
IUPAC Name
(2R)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[[(2S,3S)-3-amino-10-chloro-2-hydroxydecanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid