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CHEBI:212509 - [Dhb5]Nodularin-R

ChEBI IDCHEBI:212509
ChEBI Name[Dhb5]Nodularin-R
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC40H58N8O10
Net Charge0
Average Mass810.950
Monoisotopic Mass810.42759
SMILESCC=C1NC(=O)CC[C@H](C(=O)O)NC(=O)[C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)[C@H](C(=O)O)NC1=O
InChIInChI=1S/C40H58N8O10/c1-7-27-36(52)48-33(39(56)57)25(5)35(51)46-29(14-11-19-43-40(41)42)37(53)45-28(24(4)34(50)47-30(38(54)55)17-18-32(49)44-27)16-15-22(2)20-23(3)31(58-6)21-26-12-9-8-10-13-26/h7-10,12-13,15-16,20,23-25,28-31,33H,11,14,17-19,21H2,1-6H3,(H,44,49)(H,45,53)(H,46,51)(H,47,50)(H,48,52)(H,54,55)(H,56,57)(H4,41,42,43)/b16-15+,22-20+,27-7?/t23-,24-,25-,28-,29-,30+,31-,33+/m0/s1
InChIKeyGWNYQTAZKANWTF-IIRUAQGUSA-N
Species of MetaboliteComponentSourceComments
Nodulariaspeciesmigena (ncbitaxon:70799) - PubMed (16755614)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
[Dhb5]Nodularin-R (CHEBI:212509) is a peptide (CHEBI:16670)
IUPAC Name 
(5R,6S,9S,12S,13S,16R)-9-[3-(diaminomethylideneamino)propyl]-2-ethylidene-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-6,13-dimethyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentazacyclononadecane-5,16-dicarboxylic acid