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CHEBI:214411 - [D-Leu1,D-MeO-Glu6]MC-LR

ChEBI IDCHEBI:214411
ChEBI Name[D-Leu1,D-MeO-Glu6]MC-LR
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC53H82N10O12
Net Charge0
Average Mass1051.297
Monoisotopic Mass1050.61137
SMILESC=C1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(=O)N[C@@H](C(=O)OC)CCC(=O)N1C
InChIInChI=1S/C53H82N10O12/c1-29(2)25-40-49(69)61-41(26-30(3)4)50(70)62-44(51(71)72)34(8)46(66)58-38(19-16-24-56-53(54)55)48(68)57-37(21-20-31(5)27-32(6)42(74-11)28-36-17-14-13-15-18-36)33(7)45(65)59-39(52(73)75-12)22-23-43(64)63(10)35(9)47(67)60-40/h13-15,17-18,20-21,27,29-30,32-34,37-42,44H,9,16,19,22-26,28H2,1-8,10-12H3,(H,57,68)(H,58,66)(H,59,65)(H,60,67)(H,61,69)(H,62,70)(H,71,72)(H4,54,55,56)/b21-20+,31-27+/t32-,33-,34-,37-,38-,39+,40+,41-,42-,44+/m0/s1
InChIKeyFDKBJUJOGLCGGN-SGPOGQQTSA-N
Species of MetaboliteComponentSourceComments
Microcystis aeruginosa (ncbitaxon:1126) - PubMed (25641497)
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-Leu1,D-MeO-Glu6]MC-LR (CHEBI:214411) is a peptide (CHEBI:16670)
IUPAC Name 
(5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-22-methoxycarbonyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,12,19-trimethyl-2-methylidene-5,8-bis(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11-carboxylic acid