CHEBI:221008 - [Asp3,DMAdda5,Dhb7]MC-LR

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name [Asp3,DMAdda5,Dhb7]MC-LR
ChEBI ID CHEBI:221008
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information ZINC000049833508
Download Molfile XML SDF
Formula C47H70N10O12
Net Charge 0
Average Mass 967.135
Monoisotopic Mass 966.51747
InChI InChI=1S/C47H70N10O12/c1-8-31-42(63)51-29(7)41(62)56-35(21-25(2)3)44(65)57-36(46(68)69)24-39(60)53-33(15-12-20-50-47(48)49)43(64)54-32(28(6)40(61)55-34(45(66)67)18-19-38(59)52-31)17-16-26(4)22-27(5)37(58)23-30-13-10-9-11-14-30/h8-11,13-14,16-17,22,25,27-29,32-37,58H,12,15,18-21,23-24H2,1-7H3,(H,51,63)(H,52,59)(H,53,60)(H,54,64)(H,55,61)(H,56,62)(H,57,65)(H,66,67)(H,68,69)(H4,48,49,50)/b17-16+,26-22+,31-8-/t27-,28-,29+,32-,33-,34+,35-,36+,37-/m0/s1
InChIKey UYJLVJJFDLREAV-LWOOJXIGSA-N
SMILES O=C/1N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)CC(=O)N[C@@H](CCCN=C(N)N)C(N[C@H]([C@@H](C(N[C@H](CCC(N\C1=C/C)=O)C(=O)O)=O)C)/C=C/C(=C/[C@@H]([C@@H](O)CC2=CC=CC=C2)C)/C)=O)CC(C)C)C
Metabolite of Species Details
Planktothrix (NCBI:txid54304) See: PubMed
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing [Asp3,DMAdda5,Dhb7]MC-LR (CHEBI:221008) is a peptide (CHEBI:16670)
IUPAC Name
(2Z,5R,8S,11R,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-2-ethylidene-18-[(1E,3E,5S,6S)-6-hydroxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,19-dimethyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid