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CHEBI:209582 - (5R,8S,11R,12S,15S,18S,19S,22R)-8-[2-(4-hydroxyphenyl)ethyl]-15-[3-(4-hydroxyphenyl)propyl]-18-[(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

ChEBI IDCHEBI:209582
ChEBI Name(5R,8S,11R,12S,15S,18S,19S,22R)-8-[2-(4-hydroxyphenyl)ethyl]-15-[3-(4-hydroxyphenyl)propyl]-18-[(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
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC58H75N7O14
Net Charge0
Average Mass1094.273
Monoisotopic Mass1093.53720
SMILESC=C1C(=O)N[C@H](C)C(=O)N[C@@H](CCc2ccc(O)cc2)C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](CCCc2ccc(O)cc2)C(=O)N[C@@H](C=CC(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/C58H75N7O14/c1-33(31-34(2)48(79-8)32-41-13-10-9-11-14-41)17-27-44-35(3)51(69)63-47(57(75)76)29-30-49(68)65(7)38(6)54(72)59-37(5)53(71)62-46(28-22-40-20-25-43(67)26-21-40)56(74)64-50(58(77)78)36(4)52(70)61-45(55(73)60-44)16-12-15-39-18-23-42(66)24-19-39/h9-11,13-14,17-21,23-27,31,34-37,44-48,50,66-67H,6,12,15-16,22,28-30,32H2,1-5,7-8H3,(H,59,72)(H,60,73)(H,61,70)(H,62,71)(H,63,69)(H,64,74)(H,75,76)(H,77,78)/t34-,35-,36-,37+,44-,45-,46-,47+,48-,50+/m0/s1
InChIKeyNNMCUUKHSDLGJQ-YAPIVONPSA-N
Species of MetaboliteComponentSourceComments
Microcystis aeruginosa (ncbitaxon:1126) - PubMed (29847132)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
(5R,8S,11R,12S,15S,18S,19S,22R)-8-[2-(4-hydroxyphenyl)ethyl]-15-[3-(4-hydroxyphenyl)propyl]-18-[(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 (CHEBI:209582) is a peptide (CHEBI:16670)
IUPAC Name 
(5R,8S,11R,12S,15S,18S,19S,22R)-8-[2-(4-hydroxyphenyl)ethyl]-15-[3-(4-hydroxyphenyl)propyl]-18-[(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