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CHEBI:222504 - Paenithopeptin E

Default Structure
ChEBI IDCHEBI:222504
ChEBI NamePaenithopeptin E
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC97H153N23O26S3
Net Charge0
Average Mass2153.627
Monoisotopic Mass2152.05193
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)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/C97H153N23O26S3/c1-21-48(14)72(114-68(122)40-100-77(126)53(19)102-83(132)63(38-69(123)124)107-78(127)54(20)101-76(125)52(18)99)91(140)104-57(25-5)79(128)103-58(26-6)80(129)117-75(51(17)24-4)94(143)118-74(50(16)23-3)92(141)105-59(27-7)81(130)116-73(49(15)22-2)93(142)112-66-42-148-149-43-67(95(144)145)113-86(135)65-41-147-44-97(39-64(110-87(66)136)85(134)115-70(46(10)11)89(138)108-61(36-45(8)9)88(137)120-97)96(146)119-71(47(12)13)90(139)109-62(37-55-31-33-56(121)34-32-55)84(133)106-60(82(131)111-65)30-28-29-35-98/h25-27,31-34,45-54,60-67,70-75,121H,21-24,28-30,35-44,98-99H2,1-20H3,(H,100,126)(H,101,125)(H,102,132)(H,103,128)(H,104,140)(H,105,141)(H,106,133)(H,107,127)(H,108,138)(H,109,139)(H,110,136)(H,111,131)(H,112,142)(H,113,135)(H,114,122)(H,115,134)(H,116,130)(H,117,129)(H,118,143)(H,119,146)(H,120,137)(H,123,124)(H,144,145)/b57-25-,58-26-,59-27-
InChIKeyYNRZDAGTRINTEE-IUZACZBDSA-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 E (CHEBI:222504) is a polypeptide (CHEBI:15841)