CHEBI:217292 - Micropeptin HU1021

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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 HU1021
ChEBI ID CHEBI:217292
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C40H63N9O18S2
Net Charge 0
Average Mass 1022.110
Monoisotopic Mass 1021.37325
InChI InChI=1S/C40H63N9O18S2/c1-7-20(3)30-39(58)66-22(5)31(47-35(54)28(67-69(62,63)64)19-65-68(59,60)61)36(55)44-25(10-9-17-43-40(41)42)33(52)45-26-15-16-29(51)49(37(26)56)32(21(4)8-2)38(57)48(6)27(34(53)46-30)18-23-11-13-24(50)14-12-23/h11-14,20-22,25-32,50-51H,7-10,15-19H2,1-6H3,(H,44,55)(H,45,52)(H,46,53)(H,47,54)(H4,41,42,43)(H,59,60,61)(H,62,63,64)/t20-,21-,22+,25-,26-,27-,28+,29+,30-,31-,32-/m0/s1
InChIKey QONBAISRUZCJFF-KMHGOLGOSA-N
SMILES S(=O)(=O)(O[C@@H](C(=O)N[C@@H]1C(=O)N[C@H](C(=O)N[C@@H]2C(=O)N([C@@H]([C@H](CC)C)C(N([C@H](C(N[C@H](C(O[C@@H]1C)=O)[C@H](CC)C)=O)CC3=CC=C(O)C=C3)C)=O)[C@H](O)CC2)CCCN=C(N)N)COS(=O)(=O)O)O
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 Micropeptin HU1021 (CHEBI:217292) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
[(2R)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2,8-bis[(2S)-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]-1-oxo-3-sulooxypropan-2-yl] hydrogen sulate
Manual Xref Database
24664656 ChemSpider
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