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CHEBI:215385 - ((6Z)-Adda3)Nodularin

ChEBI IDCHEBI:215385
ChEBI Name((6Z)-Adda3)Nodularin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC41H60N8O10
Net Charge0
Average Mass824.977
Monoisotopic Mass824.44324
SMILESC/C=C1/C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC(/C=C/C(C)=C\[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C
InChIInChI=1S/C41H60N8O10/c1-8-31-38(54)48-34(40(57)58)26(5)36(52)46-29(15-12-20-44-41(42)43)37(53)45-28(25(4)35(51)47-30(39(55)56)18-19-33(50)49(31)6)17-16-23(2)21-24(3)32(59-7)22-27-13-10-9-11-14-27/h8-11,13-14,16-17,21,24-26,28-30,32,34H,12,15,18-20,22H2,1-7H3,(H,45,53)(H,46,52)(H,47,51)(H,48,54)(H,55,56)(H,57,58)(H4,42,43,44)/b17-16+,23-21-,31-8-/t24-,25-,26-,28?,29-,30+,32-,34+/m0/s1
InChIKeyIXBQSRWSVIBXNC-KRVAVUAYSA-N
Species of MetaboliteComponentSourceComments
Nodulariaspeciesmigena (ncbitaxon:70799) - DOI (10.1021/jo00088a014)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
((6Z)-Adda3)Nodularin (CHEBI:215385) is a peptide (CHEBI:16670)
IUPAC Name 
(2Z,5R,6S,9S,13S,16R)-9-[3-(diaminomethylideneamino)propyl]-2-ethylidene-12-[(1E,3Z,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentazacyclononadecane-5,16-dicarboxylic acid
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