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CHEBI:214335 - MC-YL

ChEBI IDCHEBI:214335
ChEBI NameMC-YL
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC52H71N7O13
Net Charge0
Average Mass1002.176
Monoisotopic Mass1001.51099
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](CC(C)C)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/C52H71N7O13/c1-28(2)24-40-49(66)54-38(21-16-29(3)25-30(4)42(72-10)27-35-14-12-11-13-15-35)31(5)45(62)55-39(51(68)69)22-23-43(61)59(9)34(8)48(65)53-33(7)47(64)57-41(26-36-17-19-37(60)20-18-36)50(67)58-44(52(70)71)32(6)46(63)56-40/h11-21,25,28,30-33,38-42,44,60H,8,22-24,26-27H2,1-7,9-10H3,(H,53,65)(H,54,66)(H,55,62)(H,56,63)(H,57,64)(H,58,67)(H,68,69)(H,70,71)/b21-16+,29-25+/t30-,31-,32-,33+,38-,39+,40-,41-,42-,44+/m0/s1
InChIKeyULVKNPZLIDQRTH-WSTSHCHISA-N
Species of MetaboliteComponentSourceComments
Microcystis aeruginosa UTEX B 2670 (ncbitaxon:285034) - PubMed (20619941)
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-YL (CHEBI:214335) is a peptide (CHEBI:16670)
IUPAC Name 
(5R,8S,11R,12S,15S,18S,19S,22R)-8-[(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-15-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid