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CHEBI:221159 - MC-YY

ChEBI IDCHEBI:221159
ChEBI NameMC-YY
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC55H69N7O14
Net Charge0
Average Mass1052.192
Monoisotopic Mass1051.49025
SMILESC=C1C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)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)O)CCC(=O)N1C
InChIInChI=1S/C55H69N7O14/c1-30(26-31(2)45(76-8)29-36-12-10-9-11-13-36)14-23-41-32(3)48(66)58-42(54(72)73)24-25-46(65)62(7)35(6)51(69)56-34(5)50(68)60-44(28-38-17-21-40(64)22-18-38)53(71)61-47(55(74)75)33(4)49(67)59-43(52(70)57-41)27-37-15-19-39(63)20-16-37/h9-23,26,31-34,41-45,47,63-64H,6,24-25,27-29H2,1-5,7-8H3,(H,56,69)(H,57,70)(H,58,66)(H,59,67)(H,60,68)(H,61,71)(H,72,73)(H,74,75)/b23-14+,30-26+/t31-,32-,33-,34+,41-,42+,43-,44-,45-,47+/m0/s1
InChIKeyPGLPSVMYGXSNBK-KQTAPMBTSA-N
Species of MetaboliteComponentSourceComments
Microcystis (ncbitaxon:1125) - PubMed (24614281)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
MC-YY (CHEBI:221159) is a peptide (CHEBI:16670)
IUPAC Name 
(5R,8S,11R,12S,15S,18S,19S,22R)-8,15-bis[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid