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CHEBI:169154 - Daphniphylline

ChEBI IDCHEBI:169154
ChEBI NameDaphniphylline
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H49NO5
Net Charge0
Average Mass527.746
Monoisotopic Mass527.36107
SMILES[H][C@]12CC[C@]34CCC[C@@]3([H])[C@]3(C[C@H](OC(C)=O)C(=O)[C@]5(C)CO[C@@]6(C)CC[C@]5([H])O6)[C@@]1(C)CC[C@H](C(C)C)[C@]3([H])N4C2
InChIInChI=1S/C32H49NO5/c1-19(2)22-10-13-29(5)21-9-15-31-12-7-8-24(31)32(29,26(22)33(31)17-21)16-23(37-20(3)34)27(35)28(4)18-36-30(6)14-11-25(28)38-30/h19,21-26H,7-18H2,1-6H3/t21-,22-,23+,24-,25+,26+,28-,29+,30-,31-,32+/m1/s1
InChIKeyLFLWRPZTBUUBEQ-ZRJLWMKBSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
Daphniphylline (CHEBI:169154) is a terpene alkaloid (CHEBI:26871)
IUPAC Name 
[(2S)-1-[(1R,4R,5S)-1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-4-yl]-3-[(1S,2R,3S,7R,10S,13S,14R)-1-methyl-14-propan-2-yl-12-azapentacyclo[8.6.0.02,13.03,7.07,12]hexadecan-2-yl]-1-oxopropan-2-yl] acetate
Manual XrefsDatabases
10253095ChemSpider