CHEBI:175979 - Citrusin A

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Citrusin A
ChEBI ID CHEBI:175979
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C26H34O12
Net Charge 0
Average Mass 538.546
Monoisotopic Mass 538.20503
InChI InChI=1S/C26H34O12/c1-34-18-10-14(4-3-9-27)5-7-16(18)36-20(12-28)22(30)15-6-8-17(19(11-15)35-2)37-26-25(33)24(32)23(31)21(13-29)38-26/h3-8,10-11,20-33H,9,12-13H2,1-2H3/b4-3+/t20?,21-,22?,23-,24+,25-,26-/m1/s1
InChIKey WHKMPWQXESJAPI-DTFCWUHSSA-N
SMILES O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC)C=C(C(O)C(OC3=C(OC)C=C(C=C3)/C=C/CO)CO)C=C2)CO
ChEBI Ontology
Outgoing Citrusin A (CHEBI:175979) is a glycoside (CHEBI:24400)
Citrusin A (CHEBI:175979) is a lignan (CHEBI:25036)
IUPAC Name
(2S,3R,4S,5S,6R)-2-[4-[1,3-dihydroxy-2-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]propyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol