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CHEBI:216208 - Isopedopeptin F

ChEBI IDCHEBI:216208
ChEBI NameIsopedopeptin F
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC55H90N12O15
Net Charge0
Average Mass1159.394
Monoisotopic Mass1158.66486
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](CCCCCCCC(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/C55H90N12O15/c1-9-35-46(72)66-44(32(6)68)52(78)65-41(29-58)51(77)63-38(25-33-19-15-13-16-20-33)49(75)67-45(55(7,8)81)53(79)64-39(27-43(70)71)54(80)82-34(21-17-12-10-11-14-18-30(2)3)26-42(69)59-40(28-57)50(76)62-37(24-31(4)5)48(74)61-36(22-23-56)47(73)60-35/h9,13,15-16,19-20,30-32,34,36-41,44-45,68,81H,10-12,14,17-18,21-29,56-58H2,1-8H3,(H,59,69)(H,60,73)(H,61,74)(H,62,76)(H,63,77)(H,64,79)(H,65,78)(H,66,72)(H,67,75)(H,70,71)/b35-9+/t32-,34-,36+,37+,38-,39+,40+,41+,44+,45-/m1/s1
InChIKeyZDPKWOZUQQVUGA-YOTSCNHRSA-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 F (CHEBI:216208) 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-(8-methylnonyl)-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