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CHEBI:209576 - (5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-8-[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:209576
ChEBI Name(5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-8-[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
FormulaC54H76N10O13
Net Charge0
Average Mass1073.259
Monoisotopic Mass1072.55933
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](CCCN=C(N)N)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/C54H76N10O13/c1-30(28-31(2)43(77-8)29-37-14-10-9-11-15-37)19-24-39-32(3)46(67)62-42(52(73)74)25-26-44(66)64(7)35(6)49(70)58-34(5)48(69)61-40(17-12-16-36-20-22-38(65)23-21-36)51(72)63-45(53(75)76)33(4)47(68)60-41(50(71)59-39)18-13-27-57-54(55)56/h9-11,14-15,19-24,28,31-34,39-43,45,65H,6,12-13,16-18,25-27,29H2,1-5,7-8H3,(H,58,70)(H,59,71)(H,60,68)(H,61,69)(H,62,67)(H,63,72)(H,73,74)(H,75,76)(H4,55,56,57)/t31-,32-,33-,34+,39-,40-,41-,42+,43-,45+/m0/s1
InChIKeyWWYZEFPPLXTSCI-OXPBNTLISA-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)-15-[3-(diaminomethylideneamino)propyl]-8-[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:209576) is a peptide (CHEBI:16670)
IUPAC Name 
(5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-8-[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