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CHEBI:222039 - Anabaenopeptin SA1

ChEBI IDCHEBI:222039
ChEBI NameAnabaenopeptin SA1
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC44H65N11O9
Net Charge0
Average Mass892.072
Monoisotopic Mass891.49667
SMILESCC[C@H](C)[C@H]1NC(=O)[C@H](NC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CCCc2ccccc2)NC1=O
InChIInChI=1S/C44H65N11O9/c1-4-27(2)36-40(60)50-31(21-13-19-28-15-7-5-8-16-28)41(61)55(3)34(26-35(45)56)39(59)51-33(25-29-17-9-6-10-18-29)37(57)48-23-12-11-20-30(38(58)54-36)52-44(64)53-32(42(62)63)22-14-24-49-43(46)47/h5-10,15-18,27,30-34,36H,4,11-14,19-26H2,1-3H3,(H2,45,56)(H,48,57)(H,50,60)(H,51,59)(H,54,58)(H,62,63)(H4,46,47,49)(H2,52,53,64)/t27-,30+,31-,32-,33-,34-,36+/m0/s1
InChIKeyVZGKHWSNGYZZFL-CFRIRIKTSA-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 SA1 (CHEBI:222039) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
(2S)-2-[[(3S,6S,9S,12R,15R)-6-(2-amino-2-oxoethyl)-3-benzyl-12-[(2S)-butan-2-yl]-7-methyl-2,5,8,11,14-pentaoxo-9-(3-phenylpropyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid