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CHEBI:221069 - MC-RY(OMe)

Default Structure
ChEBI IDCHEBI:221069
ChEBI NameMC-RY(OMe)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC53H74N10O14
Net Charge0
Average Mass1075.231
Monoisotopic Mass1074.53860
SMILESC=C1C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](Cc2ccc(O)c(OC)c2)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/C53H74N10O14/c1-28(24-29(2)41(76-8)26-34-14-11-10-12-15-34)17-19-36-30(3)45(66)60-38(51(72)73)20-22-43(65)63(7)33(6)48(69)57-32(5)47(68)59-37(16-13-23-56-53(54)55)49(70)62-44(52(74)75)31(4)46(67)61-39(50(71)58-36)25-35-18-21-40(64)42(27-35)77-9/h10-12,14-15,17-19,21,24,27,29-32,36-39,41,44,64H,6,13,16,20,22-23,25-26H2,1-5,7-9H3,(H,57,69)(H,58,71)(H,59,68)(H,60,66)(H,61,67)(H,62,70)(H,72,73)(H,74,75)(H4,54,55,56)/b19-17+,28-24+/t29-,30-,31-,32+,36-,37-,38+,39-,41-,44+/m0/s1
InChIKeyKVGCOYJJGOCUHW-IQEZPTFASA-N
Species of MetaboliteComponentSourceComments
Microcystisspecies (ncbitaxon:1127) - PubMed (23567039)
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-RY(OMe) (CHEBI:221069) is a peptide (CHEBI:16670)
IUPAC Name 
(5R,8S,11R,12S,15S,18S,19S,22R)-8-[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxy-3-methoxyphenyl)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