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CHEBI:222487 - Paenithopeptin A

ChEBI IDCHEBI:222487
ChEBI NamePaenithopeptin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC87H138N20O21S3
Net Charge0
Average Mass1896.381
Monoisotopic Mass1894.95075
SMILESC/C=C(\NC(=O)/C(=C/C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C)N)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@H](C(=O)N/C(=C\C)C(=O)N[C@H](C(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@@H]2CSCC3(CC(NC1=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N3)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N2)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC
InChIInChI=1S/C87H138N20O21S3/c1-19-45(14)65(101-62(109)37-90-69(110)49(18)89)81(122)92-52(23-5)70(111)91-53(24-6)71(112)104-68(48(17)22-4)84(125)105-67(47(16)21-3)82(123)93-54(25-7)72(113)103-66(46(15)20-2)83(124)99-60-39-130-131-40-61(85(126)127)100-76(117)59-38-129-41-87(36-58(97-77(60)118)75(116)102-63(43(10)11)79(120)95-56(34-42(8)9)78(119)107-87)86(128)106-64(44(12)13)80(121)96-57(35-50-29-31-51(108)32-30-50)74(115)94-55(73(114)98-59)28-26-27-33-88/h23-25,29-32,42-49,55-61,63-68,108H,19-22,26-28,33-41,88-89H2,1-18H3,(H,90,110)(H,91,111)(H,92,122)(H,93,123)(H,94,115)(H,95,120)(H,96,121)(H,97,118)(H,98,114)(H,99,124)(H,100,117)(H,101,109)(H,102,116)(H,103,113)(H,104,112)(H,105,125)(H,106,128)(H,107,119)(H,126,127)/b52-23-,53-24-,54-25-/t45-,46-,47-,48-,49-,55-,56-,57-,58?,59-,60-,61-,63-,64-,65-,66-,67-,68-,87?/m0/s1
InChIKeyUBXZULSLPRIXQF-NTLHGJKOSA-N
Species of MetaboliteComponentSourceComments
Paenibacillus (ncbitaxon:44249) - PubMed (35347143)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Paenithopeptin A (CHEBI:222487) is a polypeptide (CHEBI:15841)