CHEBI:200337 - Micropeptin HH960

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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 HH960
ChEBI ID CHEBI:200337
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C49H68N8O12
Net Charge 0
Average Mass 961.127
Monoisotopic Mass 960.49567
InChI InChI=1S/C49H68N8O12/c1-26(2)21-34-42(61)51-33-15-12-20-57(47(33)66)37(22-27(3)4)48(67)56(8)36(23-30-13-10-9-11-14-30)44(63)54-40(28(5)6)49(68)69-29(7)41(46(65)53-34)55-43(62)35(25-39(50)60)52-45(64)38(59)24-31-16-18-32(58)19-17-31/h9-14,16-20,26-29,33-38,40-41,58-59H,15,21-25H2,1-8H3,(H2,50,60)(H,51,61)(H,52,64)(H,53,65)(H,54,63)(H,55,62)/t29-,33+,34+,35+,36+,37+,38-,40+,41+/m1/s1
InChIKey DFOCHYXOOMGICE-QGHDNFDISA-N
SMILES O=C1O[C@@H]([C@H](NC(=O)[C@@H](NC(=O)[C@H](O)CC2=CC=C(O)C=C2)CC(=O)N)C(=O)N[C@H](C(=O)N[C@H]3CC=CN([C@H](C(N([C@H](C(N[C@H]1C(C)C)=O)CC4=CC=CC=C4)C)=O)CC(C)C)C3=O)CC(C)C)C
Metabolite of Species Details
Microcystis (NCBI:txid1125) 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 HH960 (CHEBI:200337) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(2S)-N-[(2S,5S,8S,11R,12S,15S,18S)-5-benzyl-4,11-dimethyl-2,15-bis(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docos-20-en-12-yl]-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]butanediamide
Manual Xref Database
30830163 ChemSpider
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