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CHEBI:214253 - MC-MhtyR

ChEBI IDCHEBI:214253
ChEBI NameMC-MhtyR
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC54H76N10O13
Net Charge0
Average Mass1073.259
Monoisotopic Mass1072.55933
SMILESC=C1C(=O)N[C@H](C)C(=O)N(C)[C@@H](CCc2ccc(O)cc2)C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)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/C54H76N10O13/c1-30(28-31(2)43(77-9)29-37-14-11-10-12-15-37)17-23-39-32(3)46(67)61-41(52(73)74)24-26-44(66)63(7)35(6)48(69)58-34(5)51(72)64(8)42(25-20-36-18-21-38(65)22-19-36)50(71)62-45(53(75)76)33(4)47(68)60-40(49(70)59-39)16-13-27-57-54(55)56/h10-12,14-15,17-19,21-23,28,31-34,39-43,45,65H,6,13,16,20,24-27,29H2,1-5,7-9H3,(H,58,69)(H,59,70)(H,60,68)(H,61,67)(H,62,71)(H,73,74)(H,75,76)(H4,55,56,57)/b23-17+,30-28+/t31-,32-,33-,34+,39-,40-,41+,42-,43-,45+/m0/s1
InChIKeyDRRSPCNUSAQJEE-IGXABBBVSA-N
Species of MetaboliteComponentSourceComments
Microcystis aeruginosa (ncbitaxon:1126) - DOI (10.1021/acs.est.5b04415)
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-MhtyR (CHEBI:214253) is a peptide (CHEBI:16670)
IUPAC Name 
(5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-8-[2-(4-hydroxyphenyl)ethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,7,12,19-pentamethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid