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CHEBI:66533 - subulatin

ChEBI IDCHEBI:66533
ChEBI Namesubulatin
Stars
DefinitionAn alkyl caffeate ester isolated from Lophocolea heterophylla and Jungermannia subulata and has been shown to exhibit antioxidant activity.
Last Modified9 July 2013
DownloadsMolfile
FormulaC32H34O18
Net Charge0
Average Mass706.606
Monoisotopic Mass706.17451
SMILESO=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@@H](C(O)CO)OC(C(=O)O)=C[C@H]1OC(=O)/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1
InChIInChI=1S/C32H34O18/c33-12-19(38)29-30(50-25(40)8-4-14-1-5-16(35)17(36)9-14)21(11-22(47-29)31(44)45)46-24(39)7-3-15-2-6-20(18(37)10-15)48-32-28(43)27(42)26(41)23(13-34)49-32/h1-11,19,21,23,26-30,32-38,41-43H,12-13H2,(H,44,45)/b7-3+,8-4+/t19?,21-,23-,26-,27+,28-,29-,30-,32-/m1/s1
InChIKeyLMMUFUFTSHITNC-YJGIVPHDSA-N
Species of MetaboliteComponentSourceComments
Scapania parvitexta (ncbitaxon:41847) - PubMed (11999396)
Jungermannia subulata (ncbitaxon:3203) - PubMed (11999396)
Lophocolea heterophylla (ncbitaxon:3207) - PubMed (11999396)
Roles Classification
Chemical Role:
antioxidant  A substance that opposes oxidation or inhibits reactions brought about by dioxygen or peroxides.
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)
subulatin (CHEBI:66533) has functional parent trans-caffeic acid (CHEBI:16433)
subulatin (CHEBI:66533) has role antioxidant (CHEBI:22586)
subulatin (CHEBI:66533) has role metabolite (CHEBI:25212)
subulatin (CHEBI:66533) is a alkyl caffeate ester (CHEBI:65331)
subulatin (CHEBI:66533) is a β-D-glucoside (CHEBI:22798)
IUPAC Name 
2,6-anhydro-3-deoxy-6-(1,2-dihydroxyethyl)-5-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-4-O-{(2E)-3-[4-(β-D-glucopyranosyloxy)-3-hydroxyphenyl]prop-2-enoyl}-L-erythro-hex-2-enonic acid
Citations