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CHEBI:204869 - Aeruginazole DA1274

ChEBI IDCHEBI:204869
ChEBI NameAeruginazole DA1274
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC60H70N14O12S3
Net Charge0
Average Mass1275.507
Monoisotopic Mass1274.44598
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)c2csc(n2)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2csc(n2)[C@H](CC(C)C)NC(=O)c2csc1n2
InChIInChI=1S/C60H70N14O12S3/c1-5-33(4)51-60-73-45(31-89-60)57(86)69-41(20-32(2)3)58-72-44(30-88-58)56(85)68-39(23-36-16-18-37(75)19-17-36)54(83)70-42(24-46(61)76)59-71-43(29-87-59)52(81)65-27-49(79)63-25-47(77)62-26-48(78)64-28-50(80)66-38(21-34-12-8-6-9-13-34)53(82)67-40(55(84)74-51)22-35-14-10-7-11-15-35/h6-19,29-33,38-42,51,75H,5,20-28H2,1-4H3,(H2,61,76)(H,62,77)(H,63,79)(H,64,78)(H,65,81)(H,66,80)(H,67,82)(H,68,85)(H,69,86)(H,70,83)(H,74,84)/t33-,38-,39-,40-,41-,42+,51-/m0/s1
InChIKeyCPDCBBBFMXRHPP-IKUZVGDBSA-N
Species of MetaboliteComponentSourceComments
Microcystis (ncbitaxon:1125) - DOI (10.1016/j.tet.2011.12.045)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Aeruginazole DA1274 (CHEBI:204869) is a oligopeptide (CHEBI:25676)
IUPAC Name 
2-[(4S,11S,14R,33S,36S,39S)-33,36-dibenzyl-39-[(2S)-butan-2-yl]-11-[(4-hydroxyphenyl)methyl]-4-(2-methylpropyl)-2,9,12,19,22,25,28,31,34,37-decaoxo-6,16,41-trithia-3,10,13,20,23,26,29,32,35,38,43,44,45-tridecazatetracyclo[38.2.1.15,8.115,18]pentatetraconta-1(42),5(45),7,15(44),17,40(43)-hexaen-14-yl]acetamide
Manual XrefsDatabases
78437209ChemSpider