CHEBI:213077 - Micropeptin TR1058

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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 TR1058
ChEBI ID CHEBI:213077
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C53H70N8O15
Net Charge 0
Average Mass 1059.184
Monoisotopic Mass 1058.49606
InChI InChI=1S/C53H70N8O15/c1-27(2)23-40-52(74)60(6)39(25-31-9-15-34(63)16-10-31)48(70)58-44(28(3)4)53(75)76-29(5)45(50(72)55-36(19-21-42(54)66)46(68)56-37-20-22-43(67)61(40)51(37)73)59-47(69)38(24-30-7-13-33(62)14-8-30)57-49(71)41(65)26-32-11-17-35(64)18-12-32/h7-18,27-29,36-41,43-45,62-65,67H,19-26H2,1-6H3,(H2,54,66)(H,55,72)(H,56,68)(H,57,71)(H,58,70)(H,59,69)/t29-,36-,37-,38-,39-,40-,41+,43+,44-,45-/m0/s1
InChIKey OYZCQQLGGJQPJU-ACXDUPKJSA-N
SMILES O=C1O[C@H]([C@H](NC(=O)[C@@H](NC(=O)[C@H](O)CC2=CC=C(O)C=C2)CC3=CC=C(O)C=C3)C(=O)N[C@H](C(=O)N[C@H]4CC[C@H](N([C@H](C(N([C@H](C(N[C@H]1C(C)C)=O)CC5=CC=C(O)C=C5)C)=O)CC(C)C)C4=O)O)CCC(=O)N)C
Metabolite of Species Details
Microcystisspecies (NCBI:txid1127) 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 TR1058 (CHEBI:213077) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(2S)-N-[(2S,5S,8S,11S,12S,15S,18S,21R)-15-(3-amino-3-oxopropyl)-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(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]-3-(4-hydroxyphenyl)propanamide
Manual Xref Database
78439243 ChemSpider
View more database links