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CHEBI:222102 - Anabaenopeptin SA7

Default Structure
ChEBI IDCHEBI:222102
ChEBI NameAnabaenopeptin SA7
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC44H64N8O9
Net Charge0
Average Mass849.043
Monoisotopic Mass848.47963
SMILESCC[C@@H](C)[C@H](NC(=O)N[C@@H]1CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CCCc2ccccc2)NC(=O)[C@@H]([C@@H](C)CC)NC1=O)C(=O)O
InChIInChI=1S/C44H64N8O9/c1-6-27(3)36-41(57)47-32(23-16-21-29-17-10-8-11-18-29)42(58)52(5)34(26-35(45)53)40(56)48-33(25-30-19-12-9-13-20-30)38(54)46-24-15-14-22-31(39(55)50-36)49-44(61)51-37(43(59)60)28(4)7-2/h8-13,17-20,27-28,31-34,36-37H,6-7,14-16,21-26H2,1-5H3,(H2,45,53)(H,46,54)(H,47,57)(H,48,56)(H,50,55)(H,59,60)(H2,49,51,61)/t27-,28+,31+,32-,33-,34-,36+,37-/m0/s1
InChIKeyXFZXMMBSPZFCNM-CQRCMTKCSA-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 SA7 (CHEBI:222102) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
(2S,3R)-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]-3-methylpentanoic acid