CHEBI:217061 - Micropeptin HU1041

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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 HU1041
ChEBI ID CHEBI:217061
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C39H60ClN9O18S2
Net Charge 0
Average Mass 1042.520
Monoisotopic Mass 1041.31863
InChI InChI=1S/C39H60ClN9O18S2/c1-7-19(4)31-37(57)48(6)25(16-21-10-12-26(50)22(40)15-21)33(53)46-29(18(2)3)38(58)66-20(5)30(47-34(54)27(67-69(62,63)64)17-65-68(59,60)61)35(55)44-23(9-8-14-43-39(41)42)32(52)45-24-11-13-28(51)49(31)36(24)56/h10,12,15,18-20,23-25,27-31,50-51H,7-9,11,13-14,16-17H2,1-6H3,(H,44,55)(H,45,52)(H,46,53)(H,47,54)(H4,41,42,43)(H,59,60,61)(H,62,63,64)/t19-,20+,23-,24-,25-,27+,28+,29-,30-,31-/m0/s1
InChIKey CDNBDTGIQPIOQU-JJSZTCTISA-N
SMILES ClC1=C(O)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(C)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 HU1041 (CHEBI:217061) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
[(2R)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2-[(2S)-butan-2-yl]-5-[(3-chloro-4-hydroxyphenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-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
24658283 ChemSpider
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