CHEBI:185298 - 2-{3b-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-5,7,8a-trihydroxy-1,6,8-trioxo-1H,3ah,3BH,6H,8H,8ah-cyclopenta[a]inden-3-yl}-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

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ChEBI Name 2-{3b-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-5,7,8a-trihydroxy-1,6,8-trioxo-1H,3ah,3BH,6H,8H,8ah-cyclopenta[a]inden-3-yl}-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
ChEBI ID CHEBI:185298
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C44H32O22
Net Charge 0
Average Mass 912.718
Monoisotopic Mass 912.13852
InChI InChI=1S/C44H32O22/c45-15-5-20(47)17-9-29(65-41(60)13-1-22(49)33(55)23(50)2-13)37(63-27(17)7-15)19-11-31(54)44(62)38(19)43(12-26(53)35(57)36(58)32(43)39(44)59)40-30(10-18-21(48)6-16(46)8-28(18)64-40)66-42(61)14-3-24(51)34(56)25(52)4-14/h1-8,11-12,29-30,37-38,40,45-53,55-56,58,62H,9-10H2
InChIKey QEYQVVWKYDOOSW-UHFFFAOYSA-N
SMILES O1C(C23C4C(O)(C(=O)C2=C(O)C(=O)C(O)=C3)C(=O)C=C4C5OC=6C(CC5OC(=O)C7=CC(O)=C(O)C(O)=C7)=C(O)C=C(O)C6)C(OC(=O)C8=CC(O)=C(O)C(O)=C8)CC=9C1=CC(O)=CC9O
Metabolite of Species Details
Bos taurus (NCBI:txid9913) Found in spermatozoon (BTO:0001277). of strain Holstein [LBO:0000132] See: MetaboLights Study
ChEBI Ontology
Outgoing 2-{3b-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-5,7,8a-trihydroxy-1,6,8-trioxo-1H,3ah,3BH,6H,8H,8ah-cyclopenta[a]inden-3-yl}-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate (CHEBI:185298) is a gallate ester (CHEBI:37576)
IUPAC Name
[2-[8a-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-3a,5,7-trihydroxy-3,4,6-trioxo-8bH-cyclopenta[a]inden-1-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
Manual Xrefs Databases
35013401 ChemSpider
HMDB0031899 HMDB
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