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CHEBI:216239 - Isopedopeptin G

ChEBI IDCHEBI:216239
ChEBI NameIsopedopeptin G
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC55H88N12O14
Net Charge0
Average Mass1141.379
Monoisotopic Mass1140.65430
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](CCCC=CCCC(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/C55H88N12O14/c1-9-36-47(72)67-46(33(8)68)54(79)65-42(29-58)52(77)63-39(25-34-19-15-13-16-20-34)50(75)66-45(32(6)7)53(78)64-40(27-44(70)71)55(80)81-35(21-17-12-10-11-14-18-30(2)3)26-43(69)59-41(28-57)51(76)62-38(24-31(4)5)49(74)61-37(22-23-56)48(73)60-36/h9-11,13,15-16,19-20,30-33,35,37-42,45-46,68H,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,64,78)(H,65,79)(H,66,75)(H,67,72)(H,70,71)/b11-10?,36-9+/t33-,35-,37+,38+,39-,40+,41+,42+,45+,46+/m1/s1
InChIKeyNPYRLRBXKMXCLV-GXVSDTHHSA-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 G (CHEBI:216239) 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-(8-methylnon-4-enyl)-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