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CHEBI:205019 - Aeruginopeptin 95-A

ChEBI IDCHEBI:205019
ChEBI NameAeruginopeptin 95-A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC56H75N9O17
Net Charge0
Average Mass1146.262
Monoisotopic Mass1145.52809
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](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)C(O)Cc2ccc(O)cc2)[C@@H](C)O)[C@@H](C)OC1=O
InChIInChI=1S/C56H75N9O17/c1-7-28(2)44-56(81)82-31(5)46(63-48(73)37(21-23-42(57)71)58-52(77)45(29(3)66)62-51(76)41(70)27-34-15-19-36(69)20-16-34)53(78)60-39(25-33-13-17-35(68)18-14-33)49(74)59-38-22-24-43(72)65(54(38)79)47(30(4)67)55(80)64(6)40(50(75)61-44)26-32-11-9-8-10-12-32/h8-20,28-31,37-41,43-47,66-70,72H,7,21-27H2,1-6H3,(H2,57,71)(H,58,77)(H,59,74)(H,60,78)(H,61,75)(H,62,76)(H,63,73)/t28-,29+,30+,31+,37-,38?,39-,40-,41?,43?,44-,45-,46-,47-/m0/s1
InChIKeyBIEZHRIRLVWXFT-LIAPUBNNSA-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 95-A (CHEBI:205019) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(2S)-N-[(2S,5S,8S,11R,12S,15S)-5-benzyl-8-[(2S)-butan-2-yl]-21-hydroxy-2-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-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-[[(2S,3R)-3-hydroxy-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]pentanediamide
Manual XrefsDatabases
78445517ChemSpider