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CHEBI:65354 - abacopterin A

ChEBI IDCHEBI:65354
ChEBI Nameabacopterin A
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 6-O-acetyl-1,2-didehydro-D-glucose. A natural product found in Abacopteris penangiana.
Last Modified25 October 2023
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](O)[C@H](O)[C@@H](COC(C)=O)O2
InChIInChI=1S/C26H30O10/c1-11-20(28)12(2)24-19-17(9-16(33-23(11)19)14-5-7-15(31-4)8-6-14)34-25-22(30)21(29)18(10-32-13(3)27)35-26(25)36-24/h5-8,16-18,21-22,25-26,28-30H,9-10H2,1-4H3/t16-,17-,18+,21+,22-,25+,26-/m0/s1
InChIKeyIFELYQDGJJZHIW-KPBPQVAGSA-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 A (CHEBI:65354) has functional parent 6-O-acetyl-β-D-glucose (CHEBI:62111)
abacopterin A (CHEBI:65354) has role plant metabolite (CHEBI:76924)
abacopterin A (CHEBI:65354) is a carbohydrate derivative (CHEBI:63299)
abacopterin A (CHEBI:65354) is a organic heterotetracyclic compound (CHEBI:38163)
abacopterin A (CHEBI:65354) is a polycyclic ether (CHEBI:36468)
IUPAC Name 
[(2S,7aS,9R,10S,11S,11aR,12aS)-5,10,11-trihydroxy-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-9-yl]methyl acetate
Registry NumbersSources
Reaxys:15872093Reaxys
Citations