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CHEBI:65357 - abacopterin D

ChEBI IDCHEBI:65357
ChEBI Nameabacopterin D
Stars
DefinitionAn organic heterotetracyclic compound that is (2R,3S,4S,4aR,8R,10S,13aS)-3,4,8-trihydroxy-2-(hydroxymethyl)-10-(4-methoxyphenyl)-12-methyl-3,4,4a,9,10,13a-hexahydro-2H,6H,8H-pyrano[3',2':2,3][1,4]dioxepino[6,5-g]chromen-7-ol substituted at position 7 by a β-D-glucosyl group. A natural product found in Abacopteris penangiana.
Last Modified20 September 2012
DownloadsMolfile
FormulaC30H38O15
Net Charge0
Average Mass638.619
Monoisotopic Mass638.22107
SMILES[H][C@]12Oc3c(C)c4c(c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c3CO[C@]1([H])[C@@H](O)[C@H](O)[C@@H](CO)O2)[C@H](O)C[C@@H](c1ccc(OC)cc1)O4
InChIInChI=1S/C30H38O15/c1-11-25-14(10-40-28-23(37)21(35)18(9-32)43-30(28)44-25)27(45-29-24(38)22(36)20(34)17(8-31)42-29)19-15(33)7-16(41-26(11)19)12-3-5-13(39-2)6-4-12/h3-6,15-18,20-24,28-38H,7-10H2,1-2H3/t15-,16+,17-,18-,20-,21-,22+,23+,24-,28-,29+,30+/m1/s1
InChIKeyBNUJOMJNLGIKGM-HLDXYIHRSA-N
Species of MetaboliteComponentSourceComments
Abacopteris penangiana (IPNI:17367310-1) rhizome (BTO:0001181) PubMed (16499328)
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)
abacopterin D (CHEBI:65357) has functional parent (2S)-flavan-4-ol (CHEBI:15605)
abacopterin D (CHEBI:65357) has functional parent β-D-glucose (CHEBI:15903)
abacopterin D (CHEBI:65357) has role metabolite (CHEBI:25212)
abacopterin D (CHEBI:65357) is a glycoside (CHEBI:24400)
abacopterin D (CHEBI:65357) is a monosaccharide derivative (CHEBI:63367)
abacopterin D (CHEBI:65357) is a organic heterotetracyclic compound (CHEBI:38163)
abacopterin D (CHEBI:65357) is a polycyclic ether (CHEBI:36468)
IUPAC Name 
(2R,3S,4S,4aR,8R,10S,13aS)-3,4,8-trihydroxy-2-(hydroxymethyl)-10-(4-methoxyphenyl)-12-methyl-3,4,4a,9,10,13a-hexahydro-2H,6H,8H-pyrano[3',2':2,3][1,4]dioxepino[6,5-g]chromen-7-yl β-D-glucopyranoside
Registry NumbersSources
Reaxys:15872094Reaxys
Citations