EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:222077 - Anabaenopeptin SA3

ChEBI IDCHEBI:222077
ChEBI NameAnabaenopeptin SA3
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC42H62N8O9
Net Charge0
Average Mass823.005
Monoisotopic Mass822.46398
SMILESCC[C@H](C)[C@H]1NC(=O)[C@H](NC(=O)N[C@@H](CCCCN)C(=O)O)CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCc2ccc(O)cc2)NC1=O
InChIInChI=1S/C42H62N8O9/c1-5-26(2)35-39(55)45-32(22-19-28-17-20-30(51)21-18-28)40(56)50(4)27(3)36(52)46-34(25-29-13-7-6-8-14-29)37(53)44-24-12-10-15-31(38(54)49-35)47-42(59)48-33(41(57)58)16-9-11-23-43/h6-8,13-14,17-18,20-21,26-27,31-35,51H,5,9-12,15-16,19,22-25,43H2,1-4H3,(H,44,53)(H,45,55)(H,46,52)(H,49,54)(H,57,58)(H2,47,48,59)/t26-,27-,31+,32-,33-,34-,35+/m0/s1
InChIKeyVXDTUDXDNVURTN-RXEGNQFLSA-N
Species of MetaboliteComponentSourceComments
Nostocspecies (ncbitaxon:1180) - PubMed (27604544)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Anabaenopeptin SA3 (CHEBI:222077) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
(2S)-6-amino-2-[[(3S,6S,9S,12R,15R)-3-benzyl-12-[(2S)-butan-2-yl]-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]hexanoic acid