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CHEBI:181743 - Phakellistatin 13

ChEBI IDCHEBI:181743
ChEBI NamePhakellistatin 13
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SubmitterMetaboLights
DownloadsMolfile
FormulaC42H54N8O8
Net Charge0
Average Mass798.942
Monoisotopic Mass798.40646
SMILES[H][C@@]12CCCN1C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@]1([H])CCCN1C(=O)[C@H](Cc1cnc3ccccc13)NC(=O)[C@H](CC(C)C)NC(=O)[C@]([H])([C@@H](C)O)NC2=O
InChIInChI=1S/C42H54N8O8/c1-24(2)19-30-38(54)47-32(21-27-22-43-29-14-8-7-13-28(27)29)42(58)50-18-10-16-34(50)39(55)45-31(20-26-11-5-4-6-12-26)37(53)44-23-35(52)49-17-9-15-33(49)40(56)48-36(25(3)51)41(57)46-30/h4-8,11-14,22,24-25,30-34,36,43,51H,9-10,15-21,23H2,1-3H3,(H,44,53)(H,45,55)(H,46,57)(H,47,54)(H,48,56)/t25-,30+,31+,32+,33+,34+,36+/m1/s1
InChIKeyGCYCNNNVEBIXIM-SKOSDCFOSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Phakellistatin 13 (CHEBI:181743) is a oligopeptide (CHEBI:25676)
IUPAC Name 
(6S,9S,15S,18S,21S,24S)-6-benzyl-21-[(1R)-1-hydroxyethyl]-15-(1H-indol-3-ylmethyl)-18-(2-methylpropyl)-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone
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9300779ChemSpider