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CHEBI:213913 - [Gly1,D-Asp3,Dhb7]MC-LR

ChEBI IDCHEBI:213913
ChEBI Name[Gly1,D-Asp3,Dhb7]MC-LR
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC47H70N10O12
Net Charge0
Average Mass967.135
Monoisotopic Mass966.51747
SMILESC/C=C1\NC(=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](CC(C)C)NC(=O)CNC1=O
InChIInChI=1S/C47H70N10O12/c1-8-31-42(62)51-25-40(60)54-35(21-26(2)3)44(64)57-36(46(67)68)24-39(59)53-33(15-12-20-50-47(48)49)43(63)55-32(29(6)41(61)56-34(45(65)66)18-19-38(58)52-31)17-16-27(4)22-28(5)37(69-7)23-30-13-10-9-11-14-30/h8-11,13-14,16-17,22,26,28-29,32-37H,12,15,18-21,23-25H2,1-7H3,(H,51,62)(H,52,58)(H,53,59)(H,54,60)(H,55,63)(H,56,61)(H,57,64)(H,65,66)(H,67,68)(H4,48,49,50)/b17-16+,27-22+,31-8-/t28-,29-,32-,33-,34+,35-,36+,37-/m0/s1
InChIKeyJWJFTKPARURZJD-FZDKCKJMSA-N
Species of MetaboliteComponentSourceComments
Cyanobacterium (ncbitaxon:102234) - PubMed (25675414)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
[Gly1,D-Asp3,Dhb7]MC-LR (CHEBI:213913) is a peptide (CHEBI:16670)
IUPAC Name 
(2Z,8S,11R,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-2-ethylidene-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-19-methyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid