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CHEBI:227720 - Aeruginazole DA1304

ChEBI IDCHEBI:227720
ChEBI NameAeruginazole DA1304
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC61H72N14O13S3
Net Charge0
Average Mass1305.533
Monoisotopic Mass1304.45654
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](CO)NC(=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/C61H72N14O13S3/c1-5-33(4)51-61-74-46(31-91-61)58(88)70-41(20-32(2)3)59-73-45(30-90-59)57(87)69-39(23-36-16-18-37(77)19-17-36)55(85)71-42(24-47(62)78)60-72-44(29-89-60)53(83)64-25-48(79)63-26-49(80)67-43(28-76)52(82)65-27-50(81)66-38(21-34-12-8-6-9-13-34)54(84)68-40(56(86)75-51)22-35-14-10-7-11-15-35/h6-19,29-33,38-43,51,76-77H,5,20-28H2,1-4H3,(H2,62,78)(H,63,79)(H,64,83)(H,65,82)(H,66,81)(H,67,80)(H,68,84)(H,69,87)(H,70,88)(H,71,85)(H,75,86)/t33-,38-,39-,40-,41-,42+,43+,51-/m0/s1
InChIKeySGUAOSQPZLNEKR-YLKOPLLXSA-N
Species of MetaboliteComponentSourceComments
Microcystis aeruginosa (ncbitaxon:1126) - 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 DA1304 (CHEBI:227720) is a oligopeptide (CHEBI:25676)
IUPAC Name 
2-[(4S,11S,14R,27R,33S,36S,39S)-33,36-dibenzyl-39-[(2S)-butan-2-yl]-27-(hydroxymethyl)-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
28289801ChemSpider