CHEBI:211802 - Micropeptin DR1056

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 DR1056
ChEBI ID CHEBI:211802
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C54H72N8O14
Net Charge 0
Average Mass 1057.212
Monoisotopic Mass 1056.51680
InChI InChI=1S/C54H72N8O14/c1-7-30(4)45-54(75)76-31(5)46(60-47(68)37(21-23-43(55)66)56-50(71)42(65)28-34-15-19-36(64)20-16-34)51(72)58-39(26-33-13-17-35(63)18-14-33)48(69)57-38-22-24-44(67)62(52(38)73)41(25-29(2)3)53(74)61(6)40(49(70)59-45)27-32-11-9-8-10-12-32/h8-20,29-31,37-42,44-46,63-65,67H,7,21-28H2,1-6H3,(H2,55,66)(H,56,71)(H,57,69)(H,58,72)(H,59,70)(H,60,68)/t30-,31+,37-,38-,39-,40-,41-,42+,44+,45-,46-/m0/s1
InChIKey ZAZDUJCSUMWDHI-IMBXHZEMSA-N
SMILES O=C1O[C@@H]([C@H](NC(=O)[C@@H](NC(=O)[C@H](O)CC2=CC=C(O)C=C2)CCC(=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]1[C@H](CC)C)=O)CC4=CC=CC=C4)C)=O)CC(C)C)C3=O)O)CC5=CC=C(O)C=C5)C
Metabolite of Species Details
Microcystis aeruginosa (NCBI:txid1126) 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 DR1056 (CHEBI:211802) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-21-hydroxy-15-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]pentanediamide
Manual Xref Database
78437988 ChemSpider
View more database links