EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:221337 - Pedein A

ChEBI IDCHEBI:221337
ChEBI NamePedein A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC43H53ClN8O13
Net Charge0
Average Mass925.393
Monoisotopic Mass924.34206
SMILESCO[C@H]1C(=O)N[C@]2(O)CC(=O)N(C)CC(=O)N[C@H](Cc3cnc4cc(Cl)ccc34)C(=O)NCC(=O)NC[C@@H](O)CC(=O)N[C@H]([C@H](O)[C@@H](O)C/C=C/C=C/c3ccccc3)[C@H](O)C(=O)N[C@@H]12
InChIInChI=1S/C43H53ClN8O13/c1-52-22-33(57)48-29(15-24-19-45-28-16-25(44)13-14-27(24)28)40(61)47-21-32(56)46-20-26(53)17-31(55)49-35(36(59)30(54)12-8-4-7-11-23-9-5-3-6-10-23)37(60)41(62)50-39-38(65-2)42(63)51-43(39,64)18-34(52)58/h3-11,13-14,16,19,26,29-30,35-39,45,53-54,59-60,64H,12,15,17-18,20-22H2,1-2H3,(H,46,56)(H,47,61)(H,48,57)(H,49,55)(H,50,62)(H,51,63)/b8-4+,11-7+/t26-,29+,30-,35+,36+,37-,38+,39-,43-/m0/s1
InChIKeyKOTACARTLSNDDK-SJTJEGOMSA-N
Species of MetaboliteComponentSourceComments
Chondromyces pediculatus (ncbitaxon:83447) - PubMed (18305355)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Pedein A (CHEBI:221337) is a oligopeptide (CHEBI:25676)
IUPAC Name 
(1S,4S,5R,9S,16R,23S,26R)-16-[(6-chloro-1H-indol-3-yl)methyl]-5-[(1S,2S,4E,6E)-1,2-dihydroxy-7-phenylhepta-4,6-dienyl]-4,9,23-trihydroxy-26-methoxy-20-methyl-2,6,11,14,17,20,24-heptazabicyclo[21.3.0]hexacosane-3,7,12,15,18,21,25-heptone
Manual XrefsDatabases
28285005ChemSpider