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CHEBI:222505 - (D-Ser1, ADMAdda)MC-LR

ChEBI IDCHEBI:222505
ChEBI Name(D-Ser1, ADMAdda)MC-LR
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC50H74N10O14
Net Charge0
Average Mass1039.198
Monoisotopic Mass1038.53860
SMILESC=C1C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(=O)O)C(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)=O)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C
InChIInChI=1S/C50H74N10O14/c1-26(2)22-37-46(68)59-41(49(72)73)30(6)43(65)55-35(16-13-21-53-50(51)52)45(67)54-34(18-17-27(3)23-28(4)39(74-32(8)62)24-33-14-11-10-12-15-33)29(5)42(64)56-36(48(70)71)19-20-40(63)60(9)31(7)44(66)58-38(25-61)47(69)57-37/h10-12,14-15,17-18,23,26,28-30,34-39,41,61H,7,13,16,19-22,24-25H2,1-6,8-9H3,(H,54,67)(H,55,65)(H,56,64)(H,57,69)(H,58,66)(H,59,68)(H,70,71)(H,72,73)(H4,51,52,53)/b18-17+,27-23+/t28-,29-,30?,34-,35-,36+,37-,38+,39-,41+/m0/s1
InChIKeyLIAFLGINUNSQGF-GPNYILEOSA-N
Species of MetaboliteComponentSourceComments
Microcystis aeruginosa (ncbitaxon:1126) - DOI (10.1007/bf02492180)
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-Ser1, ADMAdda)MC-LR (CHEBI:222505) is a peptide (CHEBI:16670)
IUPAC Name 
(5R,8S,11R,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-15-[3-(diaminomethylideneamino)propyl]-5-(hydroxymethyl)-1,12,19-trimethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
Manual XrefsDatabases
78439948ChemSpider