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CHEBI:220087 - Pyrrocidine A

ChEBI IDCHEBI:220087
ChEBI NamePyrrocidine A
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SubmitterMetaboLights
DownloadsMolfile
FormulaC31H37NO4
Net Charge0
Average Mass487.640
Monoisotopic Mass487.27226
SMILESC=C[C@@H]1C=C(C)[C@H]2[C@@H]3[C@H](Oc4ccc(cc4)C[C@@]4(O)C=C(C(=O)N4)C(=O)[C@@H]13)[C@@H]1[C@@H](C)C[C@@H](C)C[C@]12C
InChIInChI=1S/C31H37NO4/c1-6-20-12-18(4)25-24-23(20)27(33)22-15-31(35,32-29(22)34)14-19-7-9-21(10-8-19)36-28(24)26-17(3)11-16(2)13-30(25,26)5/h6-10,12,15-17,20,23-26,28,35H,1,11,13-14H2,2-5H3,(H,32,34)/t16-,17+,20-,23+,24-,25+,26+,28+,30+,31-/m1/s1
InChIKeyKXMGXXHZDLJDBH-UHLMFRFDSA-N
ChEBI Ontology
Outgoing Relation(s)
Pyrrocidine A (CHEBI:220087) is a azamacrocycle (CHEBI:52898)
Pyrrocidine A (CHEBI:220087) is a keratan 6'-sulfate (CHEBI:18331)
IUPAC Name 
(3S,4R,5S,7R,9S,10R,13R,14S,19R,27S)-13-ethenyl-19-hydroxy-5,7,9,11-tetramethyl-2-oxa-18-azahexacyclo[19.2.2.13,10.116,19.04,9.014,27]heptacosa-1(24),11,16(26),21(25),22-pentaene-15,17-dione
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9082331ChemSpider