CHEBI:224111 - Micropeptin HH978

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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 HH978
ChEBI ID CHEBI:224111
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C49H70N8O13
Net Charge 0
Average Mass 979.142
Monoisotopic Mass 978.50623
InChI InChI=1S/C49H70N8O13/c1-25(2)20-33-42(62)51-32-18-19-39(61)57(47(32)67)36(21-26(3)4)48(68)56(8)35(22-29-12-10-9-11-13-29)44(64)54-40(27(5)6)49(69)70-28(7)41(46(66)53-33)55-43(63)34(24-38(50)60)52-45(65)37(59)23-30-14-16-31(58)17-15-30/h9-17,25-28,32-37,39-41,58-59,61H,18-24H2,1-8H3,(H2,50,60)(H,51,62)(H,52,65)(H,53,66)(H,54,64)(H,55,63)/t28-,32+,33+,34+,35+,36+,37-,39-,40+,41+/m1/s1
InChIKey IRVJVPYNSVRRCE-VQLNKVTQSA-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[C@H](N([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)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 HH978 (CHEBI:224111) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-21-hydroxy-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]docosan-12-yl]-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]butanediamide
Manual Xref Database
29784805 ChemSpider
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