CHEBI:216759 - Micropeptin GH979

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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 GH979
ChEBI ID CHEBI:216759
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C49H69N7O14
Net Charge 0
Average Mass 980.126
Monoisotopic Mass 979.49025
InChI InChI=1S/C49H69N7O14/c1-9-27(6)41-48(68)55(8)35(22-29-13-11-10-12-14-29)44(64)53-39(26(4)5)49(69)70-28(7)40(46(66)52-33(21-25(2)3)42(62)50-32-19-20-37(59)56(41)47(32)67)54-43(63)34(24-38(60)61)51-45(65)36(58)23-30-15-17-31(57)18-16-30/h10-18,25-28,32-37,39-41,57-59H,9,19-24H2,1-8H3,(H,50,62)(H,51,65)(H,52,66)(H,53,64)(H,54,63)(H,60,61)/t27-,28+,32-,33-,34-,35-,36-,37+,39-,40-,41-/m0/s1
InChIKey JRKQMCKTFHKZAH-PHMFEYRQSA-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)O)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)[C@H](CC)C)C3=O)O)CC(C)C)C
Metabolite of Species Details
Microcystisspecies (NCBI:txid1127) See: DOI
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 GH979 (CHEBI:216759) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(3S)-4-[[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-2-[(2S)-butan-2-yl]-21-hydroxy-4,11-dimethyl-15-(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]amino]-3-[[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
Manual Xref Database
78438124 ChemSpider
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