EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:201926 - Ichthyopeptin B

ChEBI IDCHEBI:201926
ChEBI NameIchthyopeptin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC49H70N8O13
Net Charge0
Average Mass979.142
Monoisotopic Mass978.50623
SMILESCC[C@H](C)[C@H]1C(=O)N(C)C(Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)O[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)C(O)Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]2CC[C@@H](O)N1C2=O
InChIInChI=1S/C49H70N8O13/c1-9-27(6)41-48(68)56(8)35(22-29-13-11-10-12-14-29)44(64)54-39(26(4)5)49(69)70-28(7)40(46(66)53-33(21-25(2)3)42(62)51-32-19-20-38(61)57(41)47(32)67)55-43(63)34(24-37(50)60)52-45(65)36(59)23-30-15-17-31(58)18-16-30/h10-18,25-28,32-36,38-41,58-59,61H,9,19-24H2,1-8H3,(H2,50,60)(H,51,62)(H,52,65)(H,53,66)(H,54,64)(H,55,63)/t27-,28+,32-,33-,34-,35?,36?,38+,39-,40-,41-/m0/s1
InChIKeyISXVVVPYLBADKW-BTUXARFWSA-N
Species of MetaboliteComponentSourceComments
Microcystis ichthyoblabe (ncbitaxon:75561) - PubMed (17602586)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Ichthyopeptin B (CHEBI:201926) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(2S)-N-[(2S,8S,11R,12S,15S,18S,21R)-5-benzyl-2-[(2S)-butan-2-yl]-21-hydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]butanediamide
Manual XrefsDatabases
23285258ChemSpider