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CHEBI:222394 - Thatisin

Default Structure
ChEBI IDCHEBI:222394
ChEBI NameThatisin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC89H127N25O34
Net Charge0
Average Mass2091.136
Monoisotopic Mass2089.89773
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CC(=O)O[C@H](C)[C@@H]2NC(=O)[C@H](C)NC(=O)[C@H](Cc3cncn3)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)CCCCN)[C@@H](C)O)[C@@H](C)OC(=O)C[C@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]3CCCN3C(=O)CNC2=O)C(=O)N[C@@H](CC(=O)O)C(=O)N2CCC[C@H]2C(=O)NCC(=O)N1)C(=O)O
InChIInChI=1S/C89H127N25O34/c1-40(2)25-56(89(145)146)108-77(133)48(26-45-15-8-7-9-16-45)103-78(134)52(30-66(123)124)105-83(139)59-20-14-24-114(59)88(144)55-33-69(128)147-43(5)71-84(140)97-38-64(120)112-22-12-19-58(112)82(138)104-50(28-60(92)116)75(131)95-36-62(118)101-53(79(135)107-54(31-67(125)126)87(143)113-23-13-18-57(113)81(137)96-37-63(119)102-55)32-68(127)148-44(6)72(86(142)106-49(27-46-34-93-39-98-46)76(132)99-41(3)73(129)110-71)111-85(141)70(42(4)115)109-80(136)51(29-65(121)122)100-61(117)35-94-74(130)47(91)17-10-11-21-90/h7-9,15-16,34,39-44,47-59,70-72,115H,10-14,17-33,35-38,90-91H2,1-6H3,(H2,92,116)(H,93,98)(H,94,130)(H,95,131)(H,96,137)(H,97,140)(H,99,132)(H,100,117)(H,101,118)(H,102,119)(H,103,134)(H,104,138)(H,105,139)(H,106,142)(H,107,135)(H,108,133)(H,109,136)(H,110,129)(H,111,141)(H,121,122)(H,123,124)(H,125,126)(H,145,146)/t41-,42+,43+,44+,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,70-,71-,72-/m0/s1
InChIKeyOQGXDNXDAWIIAO-CWPGZRILSA-N
Species of MetaboliteComponentSourceComments
Lysobacter antibioticus (ncbitaxon:84531) - PubMed (34766760)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Thatisin (CHEBI:222394) is a peptide (CHEBI:16670)