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CHEBI:220605 - [D-Asp3,Dha7]MC-RR

ChEBI IDCHEBI:220605
ChEBI Name[D-Asp3,Dha7]MC-RR
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC47H71N13O12
Net Charge0
Average Mass1010.164
Monoisotopic Mass1009.53451
SMILESC=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[C@H](C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)NC1=O
InChIInChI=1S/C47H71N13O12/c1-25(22-26(2)36(72-6)23-30-12-8-7-9-13-30)16-17-31-27(3)39(63)59-34(44(68)69)18-19-37(61)54-28(4)40(64)55-29(5)41(65)58-33(15-11-21-53-47(50)51)43(67)60-35(45(70)71)24-38(62)56-32(42(66)57-31)14-10-20-52-46(48)49/h7-9,12-13,16-17,22,26-27,29,31-36H,4,10-11,14-15,18-21,23-24H2,1-3,5-6H3,(H,54,61)(H,55,64)(H,56,62)(H,57,66)(H,58,65)(H,59,63)(H,60,67)(H,68,69)(H,70,71)(H4,48,49,52)(H4,50,51,53)/b17-16+,25-22+/t26-,27-,29+,31-,32-,33-,34+,35+,36-/m0/s1
InChIKeyUWKDRDKCWDBPNK-WXJJDZFKSA-N
Species of MetaboliteComponentSourceComments
Microcystis aeruginosa (ncbitaxon:1126) - PubMed (2492662)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
[D-Asp3,Dha7]MC-RR (CHEBI:220605) is a peptide (CHEBI:16670)
IUPAC Name 
(5R,8S,11R,15S,18S,19S,22R)-8,15-bis[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,19-dimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
Manual XrefsDatabases
58190653ChemSpider