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CHEBI:221686 - Jebetaenipeptin

ChEBI IDCHEBI:221686
ChEBI NameJebetaenipeptin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC91H148N20O24
Net Charge0
Average Mass1906.301
Monoisotopic Mass1905.09754
SMILESC/C=C(\NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](NC(=O)[C@@H](C)NC(=O)[C@@H](CO)NC(=O)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H]1CCCN1C(=O)/C(=C/C)NC(=O)C[C@H](O)CCCCCCC)[C@H](C)CC)C(C)C)C(C)C)C(C)C)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCN)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)O[C@@H]1C
InChIInChI=1S/C91H148N20O24/c1-21-25-26-27-31-35-58(114)42-67(115)99-60(24-4)90(133)111-39-32-36-66(111)84(127)109-71(49(13)22-2)88(131)108-69(47(9)10)86(129)96-51(15)74(117)93-50(14)73(116)94-54(18)77(120)107-70(48(11)12)87(130)105-64(43-112)82(125)95-55(19)78(121)106-68(46(7)8)85(128)97-53(17)76(119)102-62(40-45(5)6)81(124)100-59(23-3)79(122)110-72-56(20)135-91(134)63(41-57-33-29-28-30-34-57)103-83(126)65(44-113)104-80(123)61(37-38-92)101-75(118)52(16)98-89(72)132/h23-24,28-30,33-34,45-56,58,61-66,68-72,112-114H,21-22,25-27,31-32,35-44,92H2,1-20H3,(H,93,117)(H,94,116)(H,95,125)(H,96,129)(H,97,128)(H,98,132)(H,99,115)(H,100,124)(H,101,118)(H,102,119)(H,103,126)(H,104,123)(H,105,130)(H,106,121)(H,107,120)(H,108,131)(H,109,127)(H,110,122)/b59-23-,60-24-/t49-,50-,51-,52+,53-,54+,55-,56-,58-,61+,62-,63+,64-,65-,66-,68-,69-,70-,71-,72-/m1/s1
InChIKeyRCRYELMDBHQIMX-JRGFPVMHSA-N
Species of MetaboliteComponentSourceComments
Pseudomonasspecies QS1027 (ncbitaxon:2056244) - PubMed (29592954)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Jebetaenipeptin (CHEBI:221686) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(2R)-N-[(2R,3R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(Z)-1-[[(3S,6R,9S,12S,15R,16R)-9-(2-aminoethyl)-3-benzyl-6-(hydroxymethyl)-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxobut-2-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-[(Z)-2-[[(3R)-3-hydroxydecanoyl]amino]but-2-enoyl]pyrrolidine-2-carboxamide