CHEBI:214037 - Micropeptin HU1069

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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 HU1069
ChEBI ID CHEBI:214037
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C41H64ClN9O18S2
Net Charge 0
Average Mass 1070.580
Monoisotopic Mass 1069.34993
InChI InChI=1S/C41H64ClN9O18S2/c1-8-20(3)31-40(59)68-22(5)32(49-36(55)29(69-71(63,64)65)19-67-70(60,61)62)37(56)46-25(11-10-16-45-41(43)44)34(53)47-26-13-15-30(52)51(38(26)57)33(21(4)9-2)39(58)50(6)27(35(54)48-31)18-23-12-14-28(66-7)24(42)17-23/h12,14,17,20-22,25-27,29-33,52H,8-11,13,15-16,18-19H2,1-7H3,(H,46,56)(H,47,53)(H,48,54)(H,49,55)(H4,43,44,45)(H,60,61,62)(H,63,64,65)/t20-,21-,22+,25-,26-,27-,29+,30+,31-,32-,33-/m0/s1
InChIKey WOAMPBVZWZVESL-BYJMUUBVSA-N
SMILES ClC1=C(OC)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@@H](NC2=O)[C@H](CC)C)=O)C)NC(=O)[C@H](OS(=O)(=O)O)COS(=O)(=O)O)=O)CC[C@H]3O)[C@H](CC)C)C
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 HU1069 (CHEBI:214037) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
[(2R)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2,8-bis[(2S)-butan-2-yl]-5-[(3-chloro-4-methoxyphenyl)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]-1-oxo-3-sulooxypropan-2-yl] hydrogen sulate
Manual Xref Database
24665748 ChemSpider
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