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CHEBI:219478 - Symplocin A

ChEBI IDCHEBI:219478
ChEBI NameSymplocin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC56H86N8O14
Net Charge0
Average Mass1095.346
Monoisotopic Mass1094.62635
SMILESCC[C@@H](C)[C@H](C(=O)O[C@@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)[C@H](O)CC(=O)N[C@H](C(=O)NCC(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC)C(C)C)C(C)C)N(C)C
InChIInChI=1S/C56H86N8O14/c1-13-35(8)48(62(9)10)56(76)78-49(34(6)7)53(73)59-40(27-37-21-23-38(66)24-22-37)50(70)60-41(31-65)51(71)58-39(26-32(2)3)44(67)29-45(68)61-47(33(4)5)52(72)57-30-46(69)63(11)43(28-36-18-15-14-16-19-36)54(74)64-25-17-20-42(64)55(75)77-12/h14-16,18-19,21-24,32-35,39-44,47-49,65-67H,13,17,20,25-31H2,1-12H3,(H,57,72)(H,58,71)(H,59,73)(H,60,70)(H,61,68)/t35-,39+,40+,41+,42+,43-,44-,47+,48-,49-/m1/s1
InChIKeyNDLHEZRABDBDPY-YQLRASQXSA-N
Species of MetaboliteComponentSourceComments
Symploca (ncbitaxon:105591) - PubMed (22360587)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Symplocin A (CHEBI:219478) is a depsipeptide (CHEBI:23643)
IUPAC Name 
methyl (2S)-1-[(2R)-2-[[2-[[(2S)-2-[[(3R,4S)-4-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(2R,3R)-2-(dimethylamino)-3-methylpentanoyl]oxy-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
Manual XrefsDatabases
28289777ChemSpider