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CHEBI:219396 - Longibrachin LGB III

ChEBI IDCHEBI:219396
ChEBI NameLongibrachin LGB III
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC91H148N22O26
Net Charge0
Average Mass1966.313
Monoisotopic Mass1965.09351
SMILESCCC(C)(NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C91H148N22O26/c1-27-91(26,82(138)102-54(37-40-62(118)119)69(124)100-53(35-38-59(92)115)68(123)101-57(75(130)131)43-52-32-29-28-30-33-52)112-81(137)89(22,23)111-73(128)63(46(4)5)103-72(127)58-34-31-41-113(58)83(139)90(24,25)109-71(126)56(42-45(2)3)98-61(117)44-94-76(132)84(12,13)110-74(129)64(47(6)7)104-80(136)88(20,21)108-70(125)55(36-39-60(93)116)99-65(120)48(8)95-78(134)86(16,17)106-67(122)50(10)97-79(135)87(18,19)107-66(121)49(9)96-77(133)85(14,15)105-51(11)114/h28-30,32-33,45-50,53-58,63-64H,27,31,34-44H2,1-26H3,(H2,92,115)(H2,93,116)(H,94,132)(H,95,134)(H,96,133)(H,97,135)(H,98,117)(H,99,120)(H,100,124)(H,101,123)(H,102,138)(H,103,127)(H,104,136)(H,105,114)(H,106,122)(H,107,121)(H,108,125)(H,109,126)(H,110,129)(H,111,128)(H,112,137)(H,118,119)(H,130,131)/t48-,49-,50-,53-,54-,55-,56-,57-,58-,63-,64-,91?/m0/s1
InChIKeyCZQWLPXGSNBACT-BYCSTOSASA-N
Species of MetaboliteComponentSourceComments
Trichoderma longibrachiatum (ncbitaxon:5548) - PubMed (11429993)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Longibrachin LGB III (CHEBI:219396) is a peptide (CHEBI:16670)
IUPAC Name 
(4S)-5-[(2S)-1-[(1S)-1-carboxy-2-phenylethyl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-4-[[2-[[2-[[(2S)-2-[[[(2S)-1-[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-1,5-dihydroxy-2-[[(2S)-1-hydroxy-2-[[1-hydroxy-2-[[(2S)-1-hydroxy-2-[[1-hydroxy-2-[[(2S)-1-hydroxy-2-[[1-hydroxy-2-(1-hydroxyethylideneamino)-2-methylpropylidene]amino]propylidene]amino]-2-methylpropylidene]amino]propylidene]amino]-2-methylpropylidene]amino]propylidene]amino]-5-iminopentylidene]amino]-1-hydroxy-2-methylpropylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxy-2-methylpropylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-2-methylpropanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxy-2-methylpropylidene]amino]-1-hydroxy-2-methylbutylidene]amino]-5-hydroxypentanoic acid
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