CHEBI:199202 - Micropeptin MM836

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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 MM836
ChEBI ID CHEBI:199202
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C43H60N6O11
Net Charge 0
Average Mass 836.984
Monoisotopic Mass 836.43201
InChI InChI=1S/C43H60N6O11/c1-7-25(4)35-43(59)60-26(5)36(47-39(55)33(51)23-50)40(56)45-30(20-24(2)3)37(53)44-29-18-19-34(52)49(41(29)57)32(22-28-16-12-9-13-17-28)42(58)48(6)31(38(54)46-35)21-27-14-10-8-11-15-27/h8-17,24-26,29-36,50-52H,7,18-23H2,1-6H3,(H,44,53)(H,45,56)(H,46,54)(H,47,55)/t25-,26+,29-,30-,31-,32-,33+,34+,35-,36-/m0/s1
InChIKey SCXNOQFFIUQBPJ-QSKNANTQSA-N
SMILES O=C1O[C@@H]([C@H](NC(=O)[C@H](O)CO)C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N([C@H](C(N([C@H](C(N[C@H]1[C@H](CC)C)=O)CC3=CC=CC=C3)C)=O)CC4=CC=CC=C4)C2=O)O)CC(C)C)C
Metabolite of Species Details
Microcystisspecies (NCBI:txid1127) See: DOI
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 Micropeptin MM836 (CHEBI:199202) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(2R)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2,5-dibenzyl-8-[(2S)-butan-2-yl]-21-hydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2,3-dihydroxypropanamide
Manual Xref Database
78436473 ChemSpider
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