EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:198353 - [L-Homoarginine2]nodularin

ChEBI IDCHEBI:198353
ChEBI Name[L-Homoarginine2]nodularin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC42H62N8O10
Net Charge0
Average Mass839.004
Monoisotopic Mass838.45889
SMILESC/C=C1/C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](CCCCN=C(N)N)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C
InChIInChI=1S/C42H62N8O10/c1-8-32-39(55)49-35(41(58)59)27(5)37(53)47-30(16-12-13-21-45-42(43)44)38(54)46-29(26(4)36(52)48-31(40(56)57)19-20-34(51)50(32)6)18-17-24(2)22-25(3)33(60-7)23-28-14-10-9-11-15-28/h8-11,14-15,17-18,22,25-27,29-31,33,35H,12-13,16,19-21,23H2,1-7H3,(H,46,54)(H,47,53)(H,48,52)(H,49,55)(H,56,57)(H,58,59)(H4,43,44,45)/b18-17+,24-22+,32-8-/t25-,26-,27-,29-,30-,31+,33-,35+/m0/s1
InChIKeyYCFHEUGHSRSOFR-LTNJPURBSA-N
Species of MetaboliteComponentSourceComments
Nodularia (ncbitaxon:159191) - DOI (10.1016/s0031-9422(00)00045-5)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
[L-Homoarginine2]nodularin (CHEBI:198353) is a oligopeptide (CHEBI:25676)
IUPAC Name 
(2Z,5R,6S,9S,12S,13S,16R)-9-[4-(diaminomethylideneamino)butyl]-2-ethylidene-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentazacyclononadecane-5,16-dicarboxylic acid
Manual XrefsDatabases
8804710ChemSpider