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CHEBI:216203 - Isopedopeptin B

ChEBI IDCHEBI:216203
ChEBI NameIsopedopeptin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC52H84N12O15
Net Charge0
Average Mass1117.313
Monoisotopic Mass1116.61791
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](CCCCCCC)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/C52H84N12O15/c1-8-10-11-12-16-19-31-24-39(66)56-37(26-54)47(73)59-34(22-28(3)4)45(71)58-33(20-21-53)44(70)57-32(9-2)43(69)63-41(29(5)65)49(75)62-38(27-55)48(74)60-35(23-30-17-14-13-15-18-30)46(72)64-42(52(6,7)78)50(76)61-36(25-40(67)68)51(77)79-31/h9,13-15,17-18,28-29,31,33-38,41-42,65,78H,8,10-12,16,19-27,53-55H2,1-7H3,(H,56,66)(H,57,70)(H,58,71)(H,59,73)(H,60,74)(H,61,76)(H,62,75)(H,63,69)(H,64,72)(H,67,68)/b32-9+/t29-,31-,33+,34+,35-,36+,37+,38+,41+,42-/m1/s1
InChIKeyGOZGAXOHKFKVDP-GWOREKCRSA-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 B (CHEBI:216203) 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-31-heptyl-15-[(1R)-1-hydroxyethyl]-6-(2-hydroxypropan-2-yl)-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