CHEBI:66533 - subulatin

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ChEBI Name subulatin
ChEBI ID CHEBI:66533
Definition An alkyl caffeate ester isolated from Lophocolea heterophylla and Jungermannia subulata and has been shown to exhibit antioxidant activity.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C32H34O18
Net Charge 0
Average Mass 706.60160
Monoisotopic Mass 706.175
InChI InChI=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
InChIKey LMMUFUFTSHITNC-YJGIVPHDSA-N
SMILES OCC(O)[C@H]1OC(=C[C@@H](OC(=O)\C=C\c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)[C@H]1OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O
Metabolite of Species Details
Jungermannia subulata (NCBI:txid3203) See: PubMed
Lophocolea heterophylla (NCBI:txid3207) See: PubMed
Scapania parvitexta (NCBI:txid41847) See: PubMed
Roles Classification
Chemical Role(s): antioxidant
A substance that opposes oxidation or inhibits reactions brought about by dioxygen or peroxides.
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 β-D-glucoside (CHEBI:22798)
subulatin (CHEBI:66533) is a alkyl caffeate ester (CHEBI:65331)
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
Citation Waiting for Citations Type Source
11999396 PubMed citation Europe PMC
Last Modified
09 July 2013