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CHEBI:216232 - Isopedopeptin E

ChEBI IDCHEBI:216232
ChEBI NameIsopedopeptin E
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC53H86N12O14
Net Charge0
Average Mass1115.341
Monoisotopic Mass1114.63865
SMILESC/C=C1/NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CN)NC(=O)C[C@@H](CCCCCC(C)C)OC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CN)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIInChI=1S/C53H86N12O14/c1-9-34-45(70)65-44(31(8)66)52(77)63-40(27-56)50(75)61-37(23-32-17-13-11-14-18-32)48(73)64-43(30(6)7)51(76)62-38(25-42(68)69)53(78)79-33(19-15-10-12-16-28(2)3)24-41(67)57-39(26-55)49(74)60-36(22-29(4)5)47(72)59-35(20-21-54)46(71)58-34/h9,11,13-14,17-18,28-31,33,35-40,43-44,66H,10,12,15-16,19-27,54-56H2,1-8H3,(H,57,67)(H,58,71)(H,59,72)(H,60,74)(H,61,75)(H,62,76)(H,63,77)(H,64,73)(H,65,70)(H,68,69)/b34-9+/t31-,33-,35+,36+,37-,38+,39+,40+,43+,44+/m1/s1
InChIKeyUCACZDTYMNIIGQ-UIHOWEHGSA-N
Species of MetaboliteComponentSourceComments
Pedobacter (ncbitaxon:84567) - PubMed (33054165)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Isopedopeptin E (CHEBI:216232) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
2-[(3S,6S,9R,12S,15S,18E,21S,24S,27S,31R)-21-(2-aminoethyl)-12,27-bis(aminomethyl)-9-benzyl-18-ethylidene-15-[(1R)-1-hydroxyethyl]-31-(6-methylheptyl)-24-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-6-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-3-yl]acetic acid