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CHEBI:222500 - Paenithopeptin D

ChEBI IDCHEBI:222500
ChEBI NamePaenithopeptin D
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC94H148N22O25S3
Net Charge0
Average Mass2082.548
Monoisotopic Mass2081.01481
SMILESC/C=C(\NC(=O)/C(=C/C)NC(=O)C(NC(=O)CNC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(C)N)C(C)CC)C(=O)NC(C(=O)NC(C(=O)N/C(=C\C)C(=O)NC(C(=O)NC1CSSCC(C(=O)O)NC(=O)C2CSCC3(CC(NC1=O)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)N3)C(=O)NC(C(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCCN)C(=O)N2)C(C)CC)C(C)CC)C(C)CC
InChIInChI=1S/C94H148N22O25S3/c1-20-47(14)70(110-66(118)39-97-75(122)52(19)98-80(127)61(37-67(119)120)103-74(121)51(18)96)88(135)100-55(24-5)76(123)99-56(25-6)77(124)113-73(50(17)23-4)91(138)114-72(49(16)22-3)89(136)101-57(26-7)78(125)112-71(48(15)21-2)90(137)108-64-41-143-144-42-65(92(139)140)109-83(130)63-40-142-43-94(38-62(106-84(64)131)82(129)111-68(45(10)11)86(133)104-59(35-44(8)9)85(132)116-94)93(141)115-69(46(12)13)87(134)105-60(36-53-30-32-54(117)33-31-53)81(128)102-58(79(126)107-63)29-27-28-34-95/h24-26,30-33,44-52,58-65,68-73,117H,20-23,27-29,34-43,95-96H2,1-19H3,(H,97,122)(H,98,127)(H,99,123)(H,100,135)(H,101,136)(H,102,128)(H,103,121)(H,104,133)(H,105,134)(H,106,131)(H,107,126)(H,108,137)(H,109,130)(H,110,118)(H,111,129)(H,112,125)(H,113,124)(H,114,138)(H,115,141)(H,116,132)(H,119,120)(H,139,140)/b55-24-,56-25-,57-26-
InChIKeyKVVOIMPZQFTDNG-IGSQESJXSA-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 D (CHEBI:222500) is a polypeptide (CHEBI:15841)