CHEBI:221806 - Micropeptin K139

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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 Micropeptin K139
ChEBI ID CHEBI:221806
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C47H74N10O13
Net Charge 0
Average Mass 987.166
Monoisotopic Mass 986.54368
InChI InChI=1S/C47H74N10O13/c1-8-11-12-15-34(59)51-32(24-36(61)62)41(64)55-38-27(6)70-46(69)37(25(4)9-2)54-42(65)33(23-28-16-18-29(58)19-17-28)56(7)45(68)39(26(5)10-3)57-35(60)21-20-31(44(57)67)53-40(63)30(52-43(38)66)14-13-22-50-47(48)49/h16-19,25-27,30-33,35,37-39,58,60H,8-15,20-24H2,1-7H3,(H,51,59)(H,52,66)(H,53,63)(H,54,65)(H,55,64)(H,61,62)(H4,48,49,50)/t25-,26+,27+,30-,31?,32-,33-,35?,37-,38+,39-/m0/s1
InChIKey ROTFFYYCARWRHQ-NHLUBFEDSA-N
SMILES O=C1O[C@@H]([C@@H](NC(=O)[C@@H](NC(=O)CCCCC)CC(=O)O)C(=O)N[C@H](C(=O)NC2CCC(N([C@H](C(N([C@H](C(N[C@H]1[C@H](CC)C)=O)CC3=CC=C(O)C=C3)C)=O)[C@@H](CC)C)C2=O)O)CCCN=C(N)N)C
Metabolite of Species Details
Microcystis (NCBI:txid1125) 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 Micropeptin K139 (CHEBI:221806) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(3S)-4-[[(2S,5S,8S,11R,12R,15S)-8-[(2S)-butan-2-yl]-2-[(2R)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-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]-3-(hexanoylamino)-4-oxobutanoic acid