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CHEBI:216213 - Isopedopeptin A

ChEBI IDCHEBI:216213
ChEBI NameIsopedopeptin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC53H86N12O15
Net Charge0
Average Mass1131.340
Monoisotopic Mass1130.63356
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)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CN)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIInChI=1S/C53H86N12O15/c1-9-33-44(70)64-42(30(6)66)50(76)63-39(27-56)49(75)61-36(23-31-17-13-11-14-18-31)47(73)65-43(53(7,8)79)51(77)62-37(25-41(68)69)52(78)80-32(19-15-10-12-16-28(2)3)24-40(67)57-38(26-55)48(74)60-35(22-29(4)5)46(72)59-34(20-21-54)45(71)58-33/h9,11,13-14,17-18,28-30,32,34-39,42-43,66,79H,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,62,77)(H,63,76)(H,64,70)(H,65,73)(H,68,69)/b33-9+/t30-,32-,34+,35+,36-,37+,38+,39+,42+,43-/m1/s1
InChIKeyILWSVBGFFFIKOP-YHXNPFCWSA-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 A (CHEBI:216213) 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]-6-(2-hydroxypropan-2-yl)-31-(6-methylheptyl)-24-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-3-yl]acetic acid