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CHEBI:222785 - Empedopeptin

ChEBI IDCHEBI:222785
ChEBI NameEmpedopeptin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC49H79N11O19
Net Charge0
Average Mass1126.229
Monoisotopic Mass1125.55537
SMILESCCCCCCCCCCC[C@H]1CC(=O)N2CCC[C@H]2C(=O)N[C@H](CO)C(=O)N2CCC[C@@H]2C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H]([C@H](O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N2CC[C@@H](O)[C@H]2C(=O)N[C@H]([C@H](O)C(=O)O)C(=O)O1
InChIInChI=1S/C49H79N11O19/c1-2-3-4-5-6-7-8-9-10-14-26-23-33(64)58-20-12-16-30(58)40(68)54-28(24-61)44(72)59-21-13-17-31(59)41(69)53-27(15-11-19-52-49(50)51)39(67)56-34(37(65)46(74)75)42(70)55-29(25-62)45(73)60-22-18-32(63)36(60)43(71)57-35(48(78)79-26)38(66)47(76)77/h26-32,34-38,61-63,65-66H,2-25H2,1H3,(H,53,69)(H,54,68)(H,55,70)(H,56,67)(H,57,71)(H,74,75)(H,76,77)(H4,50,51,52)/t26-,27+,28+,29-,30-,31+,32+,34+,35+,36-,37-,38-/m0/s1
InChIKeyWSCOCOSDPASNLN-KWFINCGOSA-N
Species of MetaboliteComponentSourceComments
Empedobacter (ncbitaxon:59734) - PubMed (6501109)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Empedopeptin (CHEBI:222785) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(2S)-2-[(3R,6S,13S,16R,19S,20R,25S,28R,31R,34R)-16-[(S)-carboxy(hydroxy)methyl]-31-[3-(diaminomethylideneamino)propyl]-20-hydroxy-3,25-bis(hydroxymethyl)-2,5,11,15,18,24,27,30,33-nonaoxo-13-undecyl-14-oxa-1,4,10,17,23,26,29,32-octazatetracyclo[32.3.0.06,10.019,23]heptatriacontan-28-yl]-2-hydroxyacetic acid
Manual XrefsDatabases
78443037ChemSpider