CHEBI:224099 - Micropeptin HU895A

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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 HU895A
ChEBI ID CHEBI:224099
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C40H62ClN9O12
Net Charge 0
Average Mass 896.440
Monoisotopic Mass 895.42065
InChI InChI=1S/C40H62ClN9O12/c1-8-20(4)32-38(59)49(6)26(17-22-11-13-28(61-7)23(41)16-22)34(55)47-30(19(2)3)39(60)62-21(5)31(48-35(56)27(52)18-51)36(57)45-24(10-9-15-44-40(42)43)33(54)46-25-12-14-29(53)50(32)37(25)58/h11,13,16,19-21,24-27,29-32,51-53H,8-10,12,14-15,17-18H2,1-7H3,(H,45,57)(H,46,54)(H,47,55)(H,48,56)(H4,42,43,44)/t20-,21+,24-,25-,26-,27+,29+,30-,31-,32-/m0/s1
InChIKey FSJIJAPZQVZIBD-PFHMNZNFSA-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(C)C)=O)C)NC(=O)[C@H](O)CO)=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 HU895A (CHEBI:224099) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(2R)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2-[(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-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2,3-dihydroxypropanamide
Manual Xref Database
24665527 ChemSpider
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