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CHEBI:222388 - MC-(H2)YG

ChEBI IDCHEBI:222388
ChEBI NameMC-(H2)YG
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC48H65N7O13
Net Charge0
Average Mass948.084
Monoisotopic Mass947.46404
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)NCC(=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/C48H65N7O13/c1-26(22-27(2)38(68-8)24-32-12-10-9-11-13-32)14-19-35-28(3)43(60)52-36(47(64)65)20-21-40(58)55(7)31(6)45(62)50-30(5)44(61)53-37(23-33-15-17-34(56)18-16-33)46(63)54-41(48(66)67)29(4)42(59)49-25-39(57)51-35/h9-17,19,22,27-30,34-38,41,56H,6,18,20-21,23-25H2,1-5,7-8H3,(H,49,59)(H,50,62)(H,51,57)(H,52,60)(H,53,61)(H,54,63)(H,64,65)(H,66,67)/b19-14+,26-22+/t27-,28-,29-,30+,34-,35-,36+,37-,38-,41+/m0/s1
InChIKeyZZJCPJLRGNEYDX-DELIWHFPSA-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)YG (CHEBI:222388) is a peptide (CHEBI:16670)
IUPAC Name 
(5R,8S,11R,12S,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]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid