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CHEBI:219868 - Theonellamide B

ChEBI IDCHEBI:219868
ChEBI NameTheonellamide B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC70H89BrN16O23
Net Charge0
Average Mass1602.475
Monoisotopic Mass1600.54699
SMILESCC(/C=C/c1ccccc1)=C\[C@H](O)[C@@H]1CC(=O)N[C@@H](CO)C(=O)N[C@@H]2Cn3cnc(c3)C[C@H](NC(=O)C[C@H](O)C[C@@H](C(=O)O)NC(=O)[C@@H](O)CNC(=O)[C@H]([C@@H](C)c3ccc(Br)cc3)NC(=O)[C@H]([C@@H](O)C(N)=O)NC(=O)[C@H](CC(N)=O)NC2=O)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIInChI=1S/C70H89BrN16O23/c1-33(14-15-36-10-6-4-7-11-36)20-50(92)42-26-54(96)77-48(30-88)64(103)82-47-29-87-28-40(75-32-87)22-44(61(100)85-56(35(3)90)68(107)83-49(31-89)65(104)79-43(60(99)78-42)21-37-12-8-5-9-13-37)76-53(95)24-41(91)23-46(70(109)110)81-66(105)51(93)27-74-67(106)55(34(2)38-16-18-39(71)19-17-38)84-69(108)57(58(97)59(73)98)86-62(101)45(25-52(72)94)80-63(47)102/h4-20,28,32,34-35,41-51,55-58,88-93,97H,21-27,29-31H2,1-3H3,(H2,72,94)(H2,73,98)(H,74,106)(H,76,95)(H,77,96)(H,78,99)(H,79,104)(H,80,102)(H,81,105)(H,82,103)(H,83,107)(H,84,108)(H,85,100)(H,86,101)(H,109,110)/b15-14+,33-20+/t34-,35-,41+,42-,43-,44-,45-,46-,47+,48-,49-,50-,51-,55-,56-,57-,58+/m0/s1
InChIKeyKCSHJPKODMBFHJ-HRYJRHHDSA-N
Species of MetaboliteComponentSourceComments
Candidatus Entotheonella (ncbitaxon:93171) - PubMed (29439203)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Theonellamide B (CHEBI:219868) is a peptide (CHEBI:16670)
IUPAC Name 
(1S,5R,7S,10S,14S,17S,20S,23R,26S,30S,33S,36S,39S)-17-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-20-(2-amino-2-oxoethyl)-33-benzyl-14-[(1S)-1-(4-bromophenyl)ethyl]-5,10-dihydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-30-[(1S,2E,4E)-1-hydroxy-3-methyl-5-phenylpenta-2,4-dienyl]-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-2,8,12,15,18,21,24,27,31,34,37,40,44,46-tetradecazatricyclo[21.18.6.143,46]octatetraconta-43(48),44-diene-7-carboxylic acid
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