CHEBI:185057 - 6-{2-[5-(2,4-dihydroxyphenyl)-6-(5-hydroxy-2,2-dimethyl-2H-chromene-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-4-[(2E)-3-(2,4-dihydroxyphenyl)prop-2-enoyl]-3-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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ChEBI Name 6-{2-[5-(2,4-dihydroxyphenyl)-6-(5-hydroxy-2,2-dimethyl-2H-chromene-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-4-[(2E)-3-(2,4-dihydroxyphenyl)prop-2-enoyl]-3-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
ChEBI ID CHEBI:185057
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C46H44O16
Net Charge 0
Average Mass 852.842
Monoisotopic Mass 852.26294
InChI InChI=1S/C46H44O16/c1-20-16-28(24-8-7-23(48)19-32(24)51)35(39(54)27-10-12-33-26(37(27)52)14-15-46(2,3)62-33)29(17-20)36-34(60-45-42(57)40(55)41(56)43(61-45)44(58)59)13-9-25(38(36)53)30(49)11-5-21-4-6-22(47)18-31(21)50/h4-15,17-19,28-29,35,40-43,45,47-48,50-53,55-57H,16H2,1-3H3,(H,58,59)/b11-5+
InChIKey KRZNIVRDWRPZJK-VZUCSPMQSA-N
SMILES O(C1=C(C2C(C(CC(=C2)C)C3=C(O)C=C(O)C=C3)C(=O)C4=C(O)C5=C(OC(C=C5)(C)C)C=C4)C(O)=C(C=C1)C(=O)/C=C/C6=C(O)C=C(O)C=C6)C7OC(C(O)C(O)C7O)C(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 6-{2-[5-(2,4-dihydroxyphenyl)-6-(5-hydroxy-2,2-dimethyl-2H-chromene-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-4-[(2E)-3-(2,4-dihydroxyphenyl)prop-2-enoyl]-3-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:185057) is a flavonoids (CHEBI:72544)
6-{2-[5-(2,4-dihydroxyphenyl)-6-(5-hydroxy-2,2-dimethyl-2H-chromene-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-4-[(2E)-3-(2,4-dihydroxyphenyl)prop-2-enoyl]-3-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:185057) is a glycoside (CHEBI:24400)
IUPAC Name
6-[2-[5-(2,4-dihydroxyphenyl)-6-(5-hydroxy-2,2-dimethylchromene-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-4-[(E)-3-(2,4-dihydroxyphenyl)prop-2-enoyl]-3-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Manual Xref Database
HMDB0126392 HMDB
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