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CHEBI:65356 - abacopterin C

ChEBI IDCHEBI:65356
ChEBI Nameabacopterin C
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 1,2-didehydro-D-glucose. A natural product found in Abacopteris penangiana.
Last Modified23 September 2019
DownloadsMolfile
FormulaC24H28O9
Net Charge0
Average Mass460.479
Monoisotopic Mass460.17333
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](CO)O2
InChIInChI=1S/C24H28O9/c1-10-18(26)11(2)22-17-15(31-23-20(28)19(27)16(9-25)32-24(23)33-22)8-14(30-21(10)17)12-4-6-13(29-3)7-5-12/h4-7,14-16,19-20,23-28H,8-9H2,1-3H3/t14-,15-,16+,19+,20-,23+,24-/m0/s1
InChIKeyBVWNFYIRLQDZHV-QSNPKDTKSA-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 C (CHEBI:65356) has functional parent β-D-glucose (CHEBI:15903)
abacopterin C (CHEBI:65356) has role plant metabolite (CHEBI:76924)
abacopterin C (CHEBI:65356) is a carbohydrate derivative (CHEBI:63299)
abacopterin C (CHEBI:65356) is a organic heterotetracyclic compound (CHEBI:38163)
abacopterin C (CHEBI:65356) is a polycyclic ether (CHEBI:36468)
IUPAC Name 
(2S,7aS,9R,10S,11S,11aR,12aS)-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]chromene-5,10,11-triol
Registry NumbersSources
Reaxys:11212419Reaxys
Citations