CHEBI:185514 - 1-[5,7-Dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-3-(2,4,6-trihydroxyphenyl)-1-(3,4,5-trihydroxyphenyl)propan-2-yl 3,4,5-trihydroxybenzoate

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ChEBI Name 1-[5,7-Dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-3-(2,4,6-trihydroxyphenyl)-1-(3,4,5-trihydroxyphenyl)propan-2-yl 3,4,5-trihydroxybenzoate
ChEBI ID CHEBI:185514
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C44H36O22
Net Charge 0
Average Mass 916.750
Monoisotopic Mass 916.16982
InChI InChI=1S/C44H36O22/c45-18-9-21(46)19(22(47)10-18)11-33(64-43(62)16-5-29(54)39(60)30(55)6-16)35(14-1-25(50)37(58)26(51)2-14)36-24(49)13-23(48)20-12-34(65-44(63)17-7-31(56)40(61)32(57)8-17)41(66-42(20)36)15-3-27(52)38(59)28(53)4-15/h1-10,13,33-35,41,45-61H,11-12H2
InChIKey SKYSKYXPHIEIOH-UHFFFAOYSA-N
SMILES O1C(C(OC(=O)C2=CC(O)=C(O)C(O)=C2)CC3=C1C(C(C(OC(=O)C4=CC(O)=C(O)C(O)=C4)CC5=C(O)C=C(O)C=C5O)C6=CC(O)=C(O)C(O)=C6)=C(O)C=C3O)C7=CC(O)=C(O)C(O)=C7
Metabolite of Species Details
Bos taurus (NCBI:txid9913) Found in spermatozoon (BTO:0001277). of strain Holstein [LBO:0000132] See: MetaboLights Study
ChEBI Ontology
Outgoing 1-[5,7-Dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-3-(2,4,6-trihydroxyphenyl)-1-(3,4,5-trihydroxyphenyl)propan-2-yl 3,4,5-trihydroxybenzoate (CHEBI:185514) is a catechin (CHEBI:23053)
IUPAC Name
[5,7-dihydroxy-8-[2-(3,4,5-trihydroxybenzoyl)oxy-3-(2,4,6-trihydroxyphenyl)-1-(3,4,5-trihydroxyphenyl)propyl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
Manual Xrefs Databases
20128894 ChemSpider
HMDB0039719 HMDB
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