CHEBI:185081 - (4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-[(E)-2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-1-benzofuran-2-yl}phenyl)oxidanesulfonic acid

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ChEBI Name (4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-[(E)-2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-1-benzofuran-2-yl}phenyl)oxidanesulfonic acid
ChEBI ID CHEBI:185081
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C56H40O14S
Net Charge 0
Average Mass 968.980
Monoisotopic Mass 968.21388
InChI InChI=1S/C56H40O14S/c57-36-13-9-31(10-14-36)55-51(35-22-39(60)25-40(61)23-35)53-45(26-42(63)28-48(53)69-55)52-44-18-29(7-17-46(44)67-56(52)32-11-15-43(16-12-32)70-71(64,65)66)6-8-33-19-41(62)27-47-49(33)50(34-20-37(58)24-38(59)21-34)54(68-47)30-4-2-1-3-5-30/h1-28,50-51,54-55,57-63H,(H,64,65,66)/b8-6+
InChIKey JIFCBNCAAZGMAA-SOFGYWHQSA-N
SMILES S(OC1=CC=C(C=2OC3=C(C2C4=C5C(C(OC5=CC(O)=C4)C6=CC=C(O)C=C6)C7=CC(O)=CC(O)=C7)C=C(\C=C\C8=C9C(C(OC9=CC(O)=C8)C%10=CC=CC=C%10)C%11=CC(O)=CC(O)=C%11)C=C3)C=C1)(O)(=O)=O
Metabolite of Species Details
Bos taurus (NCBI:txid9913) Found in spermatozoon (BTO:0001277). of strain Holstein [LBO:0000132] See: MetaboLights Study
ChEBI Ontology
Outgoing (4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-[(E)-2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-1-benzofuran-2-yl}phenyl)oxidanesulfonic acid (CHEBI:185081) is a benzofurans (CHEBI:35259)
IUPAC Name
[4-[3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzouran-4-yl]-5-[(E)-2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-phenyl-2,3-dihydro-1-benzouran-4-yl]ethenyl]-1-benzouran-2-yl]phenyl] hydrogen sulate
Manual Xref Database
HMDB0125667 HMDB
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