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CHEBI:221133 - Microcystin-HilR

ChEBI IDCHEBI:221133
ChEBI NameMicrocystin-HilR
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC50H76N10O12
Net Charge0
Average Mass1009.216
Monoisotopic Mass1008.56442
SMILESC=C1C(=O)N[C@H](C)C(=O)N[C@@H](C[C@@H](C)CC)C(=O)NC(C(=O)O)[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC(/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/C50H76N10O12/c1-11-27(2)25-38-47(67)59-41(49(70)71)31(6)43(63)56-36(18-15-23-53-50(51)52)46(66)55-35(20-19-28(3)24-29(4)39(72-10)26-34-16-13-12-14-17-34)30(5)42(62)57-37(48(68)69)21-22-40(61)60(9)33(8)45(65)54-32(7)44(64)58-38/h12-14,16-17,19-20,24,27,29-32,35-39,41H,8,11,15,18,21-23,25-26H2,1-7,9-10H3,(H,54,65)(H,55,66)(H,56,63)(H,57,62)(H,58,64)(H,59,67)(H,68,69)(H,70,71)(H4,51,52,53)/b20-19+,28-24+/t27-,29-,30-,31-,32+,35?,36-,37+,38-,39-,41?/m0/s1
InChIKeyPJPFCNPJHGMQBK-JBMDVVCNSA-N
Species of MetaboliteComponentSourceComments
Microcystisspecies (ncbitaxon:1127) - DOI (10.1021/jo00117a017)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Microcystin-HilR (CHEBI:221133) is a peptide (CHEBI:16670)
IUPAC Name 
(5R,8S,12S,15S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-8-[(2S)-2-methylbutyl]-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
Manual XrefsDatabases
78436197ChemSpider