EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:219540 - Theonellamide A

ChEBI IDCHEBI:219540
ChEBI NameTheonellamide A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC76H100BrN16O28
Net Charge+1
Average Mass1765.624
Monoisotopic Mass1763.60709
SMILESCC(/C=C/c1ccccc1)=C\[C@H](O)[C@@H]1CC(=O)N[C@@H](CO)C(=O)N[C@@H]2Cn3cc([n+]([C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)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/C76H99BrN16O28/c1-34(14-15-37-10-6-4-7-11-37)20-51(99)43-26-56(103)82-49(30-94)69(113)87-48-29-92-28-41(93(33-92)75-63(107)62(106)60(104)53(32-96)121-75)22-45(66(110)90-58(36(3)97)73(117)88-50(31-95)70(114)84-44(65(109)83-43)21-38-12-8-5-9-13-38)81-55(102)24-42(98)23-47(76(119)120)86-71(115)52(100)27-80-72(116)57(35(2)39-16-18-40(77)19-17-39)89-74(118)59(61(105)64(79)108)91-67(111)46(25-54(78)101)85-68(48)112/h4-20,28,33,35-36,42-53,57-63,75,94-100,104-107H,21-27,29-32H2,1-3H3,(H16-,78,79,80,81,82,83,84,85,86,87,88,89,90,91,101,102,103,108,109,110,111,112,113,114,115,116,117,118,119,120)/p+1/b15-14+,34-20+/t35-,36-,42+,43-,44-,45-,46-,47-,48+,49-,50-,51-,52-,53+,57-,58-,59-,60-,61+,62-,63+,75+/m0/s1
InChIKeyWVJFAKMMDQFEDM-UZGFQBTNSA-O
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 A (CHEBI:219540) is a peptide (CHEBI:16670)
IUPAC Name 
(1S,5R,7S,10S,14S,17S,20S,23R,26S,30S,33S,36S,39S)-33-benzyl-14-[(1S)-1-(4-bromophenyl)ethyl]-17-[(1R)-1,2-dihydroxy-2-iminoethyl]-3,5,9,10,13,16,19,22,25,28,32,35,38,41-tetradecahydroxy-39-[(1S)-1-hydroxyethyl]-20-(2-hydroxy-2-iminoethyl)-26,36-bis(hydroxymethyl)-30-[(1S,2E,4E)-1-hydroxy-3-methyl-5-phenylpenta-2,4-dienyl]-44-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,8,12,15,18,21,24,27,31,34,37,40,44-tridecaza-46-azoniatricyclo[21.18.6.143,46]octatetraconta-2,8,12,15,18,21,24,27,31,34,37,40,43(48),45-tetradecaene-7-carboxylic acid