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CHEBI:222401 - MC-(H2)YA

ChEBI IDCHEBI:222401
ChEBI NameMC-(H2)YA
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC49H67N7O13
Net Charge0
Average Mass962.111
Monoisotopic Mass961.47969
SMILESC=C1C(=O)N[C@H](C)C(=O)N[C@@H](CC2=CC[C@@H](O)C=C2)C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](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/C49H67N7O13/c1-26(23-27(2)39(69-9)25-33-13-11-10-12-14-33)15-20-36-28(3)42(59)53-37(48(65)66)21-22-40(58)56(8)32(7)46(63)51-31(6)45(62)54-38(24-34-16-18-35(57)19-17-34)47(64)55-41(49(67)68)29(4)43(60)50-30(5)44(61)52-36/h10-18,20,23,27-31,35-39,41,57H,7,19,21-22,24-25H2,1-6,8-9H3,(H,50,60)(H,51,63)(H,52,61)(H,53,59)(H,54,62)(H,55,64)(H,65,66)(H,67,68)/b20-15+,26-23+/t27-,28-,29-,30-,31+,35-,36-,37+,38-,39-,41+/m0/s1
InChIKeyYEHMHZLOSXGLLR-NMBLAQOHSA-N
Species of MetaboliteComponentSourceComments
Microcystisspecies (ncbitaxon:1127) - PubMed (32272622)
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-(H2)YA (CHEBI:222401) is a peptide (CHEBI:16670)
IUPAC Name 
(5R,8S,11R,12S,15S,18S,19S,22R)-8-[[(4R)-4-hydroxycyclohexa-1,5-dien-1-yl]methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,15,19-pentamethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid