CHEBI:182871 - Apateline

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Apateline
ChEBI ID CHEBI:182871
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C34H32N2O5
Net Charge 0
Average Mass 548.639
Monoisotopic Mass 548.23112
InChI InChI=1S/C34H32N2O5/c1-36-12-10-22-17-31(38-2)33-34-32(22)26(36)14-19-3-6-23(7-4-19)39-28-15-20(5-8-27(28)37)13-25-24-18-30(41-34)29(40-33)16-21(24)9-11-35-25/h3-8,15-18,25-26,35,37H,9-14H2,1-2H3/t25-,26+/m1/s1
InChIKey AFGMWONXXNDGGE-FTJBHMTQSA-N
SMILES O1C2=C3[C@]4(N(CCC3=CC(OC)=C2OC5=C1C=C6[C@](NCCC6=C5)(CC7=CC(OC8=CC=C(C4)C=C8)=C(O)C=C7)[H])C)[H]
ChEBI Ontology
Outgoing Apateline (CHEBI:182871) is a phenylpropanoid (CHEBI:26004)
IUPAC Name
(8R,21S)-27-methoxy-22-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaen-13-ol
Manual Xref Database
16735905 ChemSpider
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