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CHEBI:65355 - abacopterin B

ChEBI IDCHEBI:65355
ChEBI Nameabacopterin B
Stars
DefinitionAn organic heterotetracyclic compound resulting from cyclocondensation of the 4- and 5-hydroxy groups of (2S,4S)-2-(4-methoxyphenyl)-6,8-dimethylchromane-4,5,7-triol across the 1- and 2-positions of 3-O-acetyl-1,2-didehydro-D-glucose. A natural product found in Abacopteris penangiana.
Last Modified2 June 2015
DownloadsMolfile
FormulaC26H30O10
Net Charge0
Average Mass502.516
Monoisotopic Mass502.18390
SMILES[H][C@]12Oc3c(C)c(O)c(C)c4c3[C@]([H])(C[C@@H](c3ccc(OC)cc3)O4)O[C@]1([H])[C@@H](OC(C)=O)[C@H](O)[C@@H](CO)O2
InChIInChI=1S/C26H30O10/c1-11-20(29)12(2)23-19-17(9-16(33-22(11)19)14-5-7-15(31-4)8-6-14)34-25-24(32-13(3)28)21(30)18(10-27)35-26(25)36-23/h5-8,16-18,21,24-27,29-30H,9-10H2,1-4H3/t16-,17-,18+,21+,24-,25+,26-/m0/s1
InChIKeyRILIBNNLUUUUJS-ZVTAQKPHSA-N
Species of MetaboliteComponentSourceComments
Abacopteris penangiana (IPNI:17367310-1) rhizome (BTO:0001181) PubMed (16499328)
Roles Classification
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
abacopterin B (CHEBI:65355) has functional parent β-D-glucose (CHEBI:15903)
abacopterin B (CHEBI:65355) has role plant metabolite (CHEBI:76924)
abacopterin B (CHEBI:65355) is a carbohydrate derivative (CHEBI:63299)
abacopterin B (CHEBI:65355) is a organic heterotetracyclic compound (CHEBI:38163)
abacopterin B (CHEBI:65355) is a polycyclic ether (CHEBI:36468)
IUPAC Name 
(2S,7aS,9R,10R,11S,11aR,12aS)-5,10-dihydroxy-9-(hydroxymethyl)-2-(4-methoxyphenyl)-4,6-dimethyl-1,9,10,11,11a,12a-hexahydro-2H,7aH-pyrano[2',3':2,3][1,4]dioxepino[5,6,7-de]chromen-11-yl acetate
Registry NumbersSources
Reaxys:15872092Reaxys
Citations