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CHEBI:208538 - Ferintoic acid B

ChEBI IDCHEBI:208538
ChEBI NameFerintoic acid B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC47H60N8O9
Net Charge0
Average Mass881.044
Monoisotopic Mass880.44833
SMILESCCC(C)[C@@H]1NC(=O)[C@H](NC(=O)NC(Cc2cnc3ccccc23)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/C47H60N8O9/c1-5-28(2)40-44(60)50-37(23-20-30-18-21-33(56)22-19-30)45(61)55(4)29(3)41(57)51-38(25-31-13-7-6-8-14-31)42(58)48-24-12-11-17-36(43(59)54-40)52-47(64)53-39(46(62)63)26-32-27-49-35-16-10-9-15-34(32)35/h6-10,13-16,18-19,21-22,27-29,36-40,49,56H,5,11-12,17,20,23-26H2,1-4H3,(H,48,58)(H,50,60)(H,51,57)(H,54,59)(H,62,63)(H2,52,53,64)/t28?,29-,36+,37-,38-,39?,40-/m0/s1
InChIKeyRZGOIGKRVXBOMH-KTJCIETHSA-N
Species of MetaboliteComponentSourceComments
Microcystis aeruginosa (ncbitaxon:1126) - DOI (10.1021/np960108l)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Ferintoic acid B (CHEBI:208538) is a oligopeptide (CHEBI:25676)
IUPAC Name 
2-[[(3S,6S,9S,12S,15R)-3-benzyl-12-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]-3-(1H-indol-3-yl)propanoic acid
Manual XrefsDatabases
78440344ChemSpider