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CHEBI:204187 - Phellodonin

ChEBI IDCHEBI:204187
ChEBI NamePhellodonin
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SubmitterMetaboLights
DownloadsMolfile
FormulaC39H42N2O15
Net Charge0
Average Mass778.764
Monoisotopic Mass778.25852
SMILESCC[C@H](C)C1=C(O)[N@+]2([O-])Oc3ccc(-c4c(OC(C)=O)c(OC(C)=O)c(-c5ccc(O)cc5)c(OC(C)=O)c4OC(C)=O)cc3O[C@]2([C@@H](C)CC)C(=O)N1OC
InChIInChI=1S/C39H42N2O15/c1-10-19(3)32-37(47)41(49)39(20(4)11-2,38(48)40(32)50-9)55-29-18-26(14-17-28(29)56-41)31-35(53-23(7)44)33(51-21(5)42)30(25-12-15-27(46)16-13-25)34(52-22(6)43)36(31)54-24(8)45/h12-20,46-47H,10-11H2,1-9H3/t19-,20-,39+,41-/m0/s1
InChIKeyHTWYTTYCIDLWSF-RKFXEXHDSA-N
Species of MetaboliteComponentSourceComments
Phellodon niger (ncbitaxon:264079) - PubMed (20823596)
ChEBI Ontology
Outgoing Relation(s)
Phellodonin (CHEBI:204187) has functional parent tetracarboxylic acid (CHEBI:35742)
Phellodonin (CHEBI:204187) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
[3-[(5S,11aR)-3,11a-bis[(2S)-butan-2-yl]-4-hydroxy-2-methoxy-5-oxido-1-oxopyrazino[1,2-b][1,4,2]benzodioxazin-5-ium-9-yl]-2,4,5-triacetyloxy-6-(4-hydroxyphenyl)phenyl] acetate
Manual XrefsDatabases
29355706ChemSpider