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CHEBI:211585 - Aeruginopeptin 228-B

ChEBI IDCHEBI:211585
ChEBI NameAeruginopeptin 228-B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC52H72N8O15
Net Charge0
Average Mass1049.189
Monoisotopic Mass1048.51171
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)N2C(=O)C(CCC2O)NC(=O)[C@H](CC2C=CC(O)CC2)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)C(O)Cc2ccc(O)cc2)[C@@H](C)OC1=O
InChIInChI=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
InChIKeyNPFMRWVLZMWWHA-VXCCFPJLSA-N
Species of MetaboliteComponentSourceComments
Microcystis (ncbitaxon:1125) - DOI (10.1016/s0040-4039(00)61736-7)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
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
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