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CHEBI:222492 - Paenithopeptin B

ChEBI IDCHEBI:222492
ChEBI NamePaenithopeptin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC84H133N19O20S3
Net Charge0
Average Mass1825.302
Monoisotopic Mass1823.91364
SMILESC/C=C(\NC(=O)/C(=C/C)NC(=O)[C@@H](NC(=O)CN)[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/C84H133N19O20S3/c1-18-44(14)63(97-60(105)36-86)78(117)88-50(22-5)67(106)87-51(23-6)68(107)100-66(47(17)21-4)81(120)101-65(46(16)20-3)79(118)89-52(24-7)69(108)99-64(45(15)19-2)80(119)95-58-38-125-126-39-59(82(121)122)96-73(112)57-37-124-40-84(35-56(93-74(58)113)72(111)98-61(42(10)11)76(115)91-54(33-41(8)9)75(114)103-84)83(123)102-62(43(12)13)77(116)92-55(34-48-28-30-49(104)31-29-48)71(110)90-53(70(109)94-57)27-25-26-32-85/h22-24,28-31,41-47,53-59,61-66,104H,18-21,25-27,32-40,85-86H2,1-17H3,(H,87,106)(H,88,117)(H,89,118)(H,90,110)(H,91,115)(H,92,116)(H,93,113)(H,94,109)(H,95,119)(H,96,112)(H,97,105)(H,98,111)(H,99,108)(H,100,107)(H,101,120)(H,102,123)(H,103,114)(H,121,122)/b50-22-,51-23-,52-24-/t44-,45-,46-,47-,53-,54-,55-,56?,57-,58-,59-,61-,62-,63-,64-,65-,66-,84?/m0/s1
InChIKeyNPFWESBDGQBLLQ-RHSAHMBDSA-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 B (CHEBI:222492) is a polypeptide (CHEBI:15841)