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CHEBI:216219 - Isopedopeptin C

ChEBI IDCHEBI:216219
ChEBI NameIsopedopeptin C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC54H88N12O15
Net Charge0
Average Mass1145.367
Monoisotopic Mass1144.64921
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](CCCCCCCCC)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/C54H88N12O15/c1-8-10-11-12-13-14-18-21-33-26-41(68)58-39(28-56)49(75)61-36(24-30(3)4)47(73)60-35(22-23-55)46(72)59-34(9-2)45(71)65-43(31(5)67)51(77)64-40(29-57)50(76)62-37(25-32-19-16-15-17-20-32)48(74)66-44(54(6,7)80)52(78)63-38(27-42(69)70)53(79)81-33/h9,15-17,19-20,30-31,33,35-40,43-44,67,80H,8,10-14,18,21-29,55-57H2,1-7H3,(H,58,68)(H,59,72)(H,60,73)(H,61,75)(H,62,76)(H,63,78)(H,64,77)(H,65,71)(H,66,74)(H,69,70)/b34-9+/t31-,33-,35+,36+,37-,38+,39+,40+,43+,44-/m1/s1
InChIKeyYIJSLKIHJANERO-JQJMPZNNSA-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 C (CHEBI:216219) 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)-24-(2-methylpropyl)-31-nonyl-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