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CHEBI:219228 - Anantin B1

ChEBI IDCHEBI:219228
ChEBI NameAnantin B1
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC88H109N21O22
Net Charge0
Average Mass1812.965
Monoisotopic Mass1811.80560
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)C[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N[C@@H](Cc2cncn2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)[C@@H](C)CC)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2cnc3ccccc23)NC(=O)CNC1=O
InChIInChI=1S/C88H109N21O22/c1-5-48(3)76-86(128)97-45-75(119)100-62(34-54-38-91-58-25-17-16-24-57(54)58)79(121)96-44-74(118)102-64(36-68(89)112)83(125)105-65(37-69(113)92-41-71(115)99-60(84(126)108-76)31-51-20-12-8-13-21-51)85(127)109-77(49(4)6-2)87(129)106-59(30-50-18-10-7-11-19-50)78(120)95-43-73(117)101-63(35-55-39-90-47-98-55)82(124)104-61(32-53-26-28-56(111)29-27-53)81(123)107-67(46-110)80(122)94-40-70(114)93-42-72(116)103-66(88(130)131)33-52-22-14-9-15-23-52/h7-29,38-39,47-49,59-67,76-77,91,110-111H,5-6,30-37,40-46H2,1-4H3,(H2,89,112)(H,90,98)(H,92,113)(H,93,114)(H,94,122)(H,95,120)(H,96,121)(H,97,128)(H,99,115)(H,100,119)(H,101,117)(H,102,118)(H,103,116)(H,104,124)(H,105,125)(H,106,129)(H,107,123)(H,108,126)(H,109,127)(H,130,131)/t48-,49-,59-,60-,61-,62-,63-,64-,65-,66-,67-,76-,77-/m0/s1
InChIKeyCZUGODYQYHOOOX-TWCDBULKSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (28244986)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Anantin B1 (CHEBI:219228) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[[(5S,8S,14S,20S,23S)-5-benzyl-8-[(2S)-butan-2-yl]-3,6,9,12,15,18,21,25-octahydroxy-20-(2-hydroxy-2-iminoethyl)-14-(1H-indol-3-ylmethyl)-1,4,7,10,13,16,19,22-octazacyclopentacosa-3,6,9,12,15,18,21,25-octaen-23-yl]-hydroxymethylidene]amino]-1-hydroxy-3-methylpentylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyethylidene]amino]-3-phenylpropanoic acid