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CHEBI:209570 - (5R,8S,11R,12S,15S,18S,19S,22R)-8,15-bis[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:209570
ChEBI Name(5R,8S,11R,12S,15S,18S,19S,22R)-8,15-bis[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
FormulaC59H77N7O14
Net Charge0
Average Mass1108.300
Monoisotopic Mass1107.55285
SMILESC=C1C(=O)N[C@H](C)C(=O)N[C@@H](CCCc2ccc(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/C59H77N7O14/c1-34(32-35(2)49(80-8)33-42-14-10-9-11-15-42)20-29-45-36(3)52(70)64-48(58(76)77)30-31-50(69)66(7)39(6)55(73)60-38(5)54(72)63-47(19-13-17-41-23-27-44(68)28-24-41)57(75)65-51(59(78)79)37(4)53(71)62-46(56(74)61-45)18-12-16-40-21-25-43(67)26-22-40/h9-11,14-15,20-29,32,35-38,45-49,51,67-68H,6,12-13,16-19,30-31,33H2,1-5,7-8H3,(H,60,73)(H,61,74)(H,62,71)(H,63,72)(H,64,70)(H,65,75)(H,76,77)(H,78,79)/t35-,36-,37-,38+,45-,46-,47-,48+,49-,51+/m0/s1
InChIKeyBTTNRPYLPGDHOC-OCRNYTFESA-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)-8,15-bis[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:209570) is a peptide (CHEBI:16670)
IUPAC Name 
(5R,8S,11R,12S,15S,18S,19S,22R)-8,15-bis[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