CHEBI:211585 - Aeruginopeptin 228-B

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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 Aeruginopeptin 228-B
ChEBI ID CHEBI:211585
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C52H72N8O15
Net Charge 0
Average Mass 1049.189
Monoisotopic Mass 1048.51171
InChI InChI=1S/C52H72N8O15/c1-6-27(2)42-52(74)75-29(4)43(58-45(67)35(20-22-40(53)65)54-48(70)39(64)26-32-14-18-34(63)19-15-32)49(71)56-37(24-31-12-16-33(62)17-13-31)46(68)55-36-21-23-41(66)60(50(36)72)44(28(3)61)51(73)59(5)38(47(69)57-42)25-30-10-8-7-9-11-30/h7-12,14-16,18-19,27-29,31,33,35-39,41-44,61-64,66H,6,13,17,20-26H2,1-5H3,(H2,53,65)(H,54,70)(H,55,68)(H,56,71)(H,57,69)(H,58,67)/t27-,28+,29+,31?,33?,35-,36?,37-,38-,39?,41?,42-,43-,44-/m0/s1
InChIKey NPFMRWVLZMWWHA-VXCCFPJLSA-N
SMILES O=C1O[C@@H]([C@H](NC(=O)[C@@H](NC(=O)C(O)CC2=CC=C(O)C=C2)CCC(=O)N)C(=O)N[C@H](C(=O)NC3CCC(N([C@H](C(N([C@H](C(N[C@H]1[C@H](CC)C)=O)CC4=CC=CC=C4)C)=O)[C@H](O)C)C3=O)O)CC5C=CC(O)CC5)C
Metabolite of Species Details
Microcystis (NCBI:txid1125) 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 Aeruginopeptin 228-B (CHEBI:211585) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(2S)-N-[(2S,5S,8S,11R,12S,15S)-5-benzyl-8-[(2S)-butan-2-yl]-21-hydroxy-15-[(4-hydroxycyclohex-2-en-1-yl)methyl]-2-[(1R)-1-hydroxyethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]pentanediamide
Manual Xref Database
78445556 ChemSpider
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