PhytoHub: Showing entry for Cocoa

Cocoa

Group:: Cocoa and cocoa products

Identification

Name: Cocoa
ID: 345
Food group: Cocoa and cocoa products

Synonyms

No Synonyms

External Links

No external links

Compounds

Name	Structure	Monoisotopic mass	Formula	Family	Class
(-)-Epicatechin	O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C=C(O)C=C2O	290.079038171	C₁₅H₁₄O₆	Polyphenols	Flavonoids	Publications	Show
Procyanidin dimer B1	O[C@H]1CC2=C(O)C=C(O)C([C@@H]3[C@@H](O)[C@H](OC4=CC(O)=CC(O)=C34)C3=CC=C(O)C(O)=C3)=C2O[C@@H]1C1=CC=C(O)C(O)=C1	578.142426277	C₃₀H₂₆O₁₂	Polyphenols	Flavonoids	Publications	Show
(+)-Catechin	O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C=C1	290.079038171	C₁₅H₁₄O₆	Polyphenols	Flavonoids	Publications	Show
Procyanidin dimer B2	[H][C@]1([C@@H](O)[C@H](OC2=CC(O)=CC(O)=C12)C1=CC(O)=C(O)C=C1)C1=C(O)C=C(O)C2=C1O[C@@H]([C@H](O)C2)C1=CC(O)=C(O)C=C1	578.142426277	C₃₀H₂₆O₁₂	Polyphenols	Flavonoids	Publications	Show
Protocatechuic acid	OC(=O)C1=CC(O)=C(O)C=C1	154.026608673	C₇H₆O₄	Polyphenols	Phenolic acids	Publications	Show
Caffeoyl aspartic acid	OC(=O)CC(NC(=O)\C=C\C1=CC=C(O)C=C1)C(O)=O	279.074287143	C₁₃H₁₃NO₆	Polyphenols	Phenolic acids	Publications	Show
Cinnamtannin A2	O[C@@H]1CC2=C(O)C=C(O)C([C@@H]3[C@@H](O)[C@H](OC4=C([C@@H]5[C@@H](O)[C@H](OC6=C([C@@H]7[C@@H](O)[C@H](OC8=CC(O)=CC(O)=C78)C7=CC=C(O)C(O)=C7)C(O)=CC(O)=C56)C5=CC=C(O)C(O)=C5)C(O)=CC(O)=C34)C3=CC=C(O)C(O)=C3)=C2O[C@@H]1C1=CC=C(O)C(O)=C1	1154.26920249	C₆₀H₅₀O₂₄	Polyphenols	Flavonoids	Publications	Show
Procyanidin trimer C1	[H][C@]1([C@@H](O)[C@H](OC2=CC(O)=CC(O)=C12)C1=CC(O)=C(O)C=C1)C1=C2O[C@@H]([C@H](O)[C@@]([H])(C3=C(O)C=C(O)C4=C3O[C@@H]([C@H](O)C4)C3=CC(O)=C(O)C=C3)C2=C(O)C=C1O)C1=CC(O)=C(O)C=C1	866.205814384	C₄₅H₃₈O₁₈	Polyphenols	Flavonoids	Publications	Show
cyclo(pro-val)	CC(C)C1NC(=O)C2CCCN2C1=O	196.121177763	C₁₀H₁₆N₂O₂	N-containing compounds	Miscellaneous N-containing compounds	Publications	Show
Theobromine	CN1C=NC2=C1C(=O)NC(=O)N2C	180.064725514	C₇H₈N₄O₂	N-containing compounds	Alkaloids	Publications	Show
Caffeine	CN1C=NC2=C1C(=O)N(C)C(=O)N2C	194.080375578	C₈H₁₀N₄O₂	N-containing compounds	Alkaloids	Publications	Show
N-Cinnamyol-L-aspartic acid	OC(=O)CC(NC(=O)\C=C\C1=CC=CC=C1)C(O)=O	263.079372523	C₁₃H₁₃NO₅		Not Available	Publications	Show
N-Caffeoyl-L-glutamic acid	OC(=O)CCC(NC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O	309.084851827	C₁₄H₁₅NO₇		Not Available	Publications	Show
N-Caffeoyl-3-O-hydroxytyrosine	OC(=O)[C@@H](NC(=O)/C=C/C1=CC(O)=C(O)C=C1)CC2=CC(O)=C(O)C=C2	359.100501891	C₁₈H₁₇NO₇		Not Available	Publications	Show
Coumaroyl tyrosine (p-)	OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)\C=C\C1=CC=C(O)C=C1	327.110672651	C₁₈H₁₇NO₅	Polyphenols	Phenolic acids	Publications	Show
Procyanidin dimer B5	O[C@@H]1CC2=C(O[C@@H]1C1=CC=C(O)C(O)=C1)C=C(O)C([C@@H]1[C@@H](O)[C@H](OC3=CC(O)=CC(O)=C13)C1=CC(O)=C(O)C=C1)=C2O	578.142426277	C₃₀H₂₆O₁₂	Polyphenols	Flavonoids	Publications	Show
Isoquercitrin	OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O	464.095476084	C₂₁H₂₀O₁₂	Polyphenols	Flavonoids	Publications	Show
Quercetin 3-O-arabinoside	O[C@H]1CO[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H]1O	434.0849114	C₂₀H₁₈O₁₁	Polyphenols	Flavonoids	Publications	Show
Cocoa purines				N-containing compounds	Alkaloids	Publications	Show

Related Metabolites

Name	Structure	Monoisotopic mass	Formula	Family	Class
(-)-Epicatechin	O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C=C(O)C=C2O	290.079038171	C₁₅H₁₄O₆	Polyphenols	Flavonoids	Show
4'-Hydroxyphenylacetic acid	OC(=O)CC1=CC=C(O)C=C1	152.047344118	C₈H₈O₃	Polyphenols	Phenolic acids	Show
(-)-Epicatechin 3'-O-glucuronide	O[C@@H]1CC2=C(O[C@@H]1C1=CC=C(O)C(OC3OC(C(O)C(O)C3O)C(O)=O)=C1)C=C(O)C=C2O	466.111126148	C₂₁H₂₂O₁₂	(Poly)phenol metabolites	Flavonoid metabolites	Show
(-)-Epicatechin 3'-O-sulfate	[H][C@@]1(O)CC2=C(O)C=C(O)C=C2O[C@]1([H])C1=CC(OS(O)(=O)=O)=C(O)C=C1	370.035853205	C₁₅H₁₄O₉S	(Poly)phenol metabolites	Flavonoid metabolites	Show
(-)-Epicatechin 4'-O-glucuronide	O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(OC3C(O)OC(C(O)C3O)C(O)=O)C=C1)C=C(O)C=C2O	466.111126148	C₂₁H₂₂O₁₂	(Poly)phenol metabolites	Flavonoid metabolites	Show
(-)-Epicatechin 4'-O-sulfate	[H][C@@]1(O)CC2=C(O)C=C(O)C=C2O[C@]1([H])C1=CC(O)=C(OS(O)(=O)=O)C=C1	370.035853205	C₁₅H₁₄O₉S	(Poly)phenol metabolites	Flavonoid metabolites	Show
(-)-Epicatechin 5-O-sulfate	[H][C@@]1(O)CC2=C(O[C@]1([H])C1=CC(O)=C(O)C=C1)C=C(O)C=C2OS(O)(=O)=O	370.035853205	C₁₅H₁₄O₉S	(Poly)phenol metabolites	Flavonoid metabolites	Show
(-)-Epicatechin 7-O-glucuronide	O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C=C(OC1C(O)OC(C(O)C1O)C(O)=O)C=C2O	466.111126148	C₂₁H₂₂O₁₂	(Poly)phenol metabolites	Flavonoid metabolites	Show
(-)-Epicatechin glucuronide		466.3989068	C₂₁H₂₂O₁₂	(Poly)phenol metabolites	Flavonoid metabolites	Show
(-)-Epicatechin sulfoglucuronide		546.4612115	C₂₁H₂₂O₁₅S	(Poly)phenol metabolites	Flavonoid metabolites	Show
(Epi)catechin O-glucuronide		466.3989068	C₂₁H₂₂O₁₂	(Poly)phenol metabolites	Flavonoid metabolites	Show
(Epi)catechin O-sulfate		370.335352	C₁₅H₁₄O₉S	(Poly)phenol metabolites	Flavonoid metabolites	Show
1-(3',4'-Dihydroxyphenyl)-3-(2'',4'',6''-trihydroxyphenyl)propan-2-ol	OC(CC1=CC(O)=C(O)C=C1)CC1=C(O)C=C(O)C=C1O	292.094688235	C₁₅H₁₆O₆	(Poly)phenol metabolites	Flavonoid metabolites	Show
1-(Hydroxyphenyl)-3-(2'',4'',6''-trihydroxyphenyl)propan-2-ol		276.2896941	C₁₅H₁₆O₅	(Poly)phenol metabolites	Flavonoid metabolites	Show
3-(3',4'-Dihydroxyphenyl)propionic acid	OC(=O)CCC1=CC(O)=C(O)C=C1	182.057908802	C₉H₁₀O₄	(Poly)phenol metabolites	Phenolic acid metabolites	Show
3-(3'-Hydroxyphenyl)propionic acid	OC(=O)CCC1=CC(O)=CC=C1	166.062994182	C₉H₁₀O₃	(Poly)phenol metabolites	Phenolic acid metabolites	Show
3'-Hydroxyphenylacetic acid	OC(=O)CC1=CC(O)=CC=C1	152.047344118	C₈H₈O₃	(Poly)phenol metabolites	Phenolic acid metabolites	Show
3'-O-Methyl-(-)-epicatechin 4'-O-sulfate	[H][C@@]1(O)CC2=C(O)C=C(O)C=C2O[C@]1([H])C1=CC(OC)=C(OS(O)(=O)=O)C=C1	384.051503269	C₁₆H₁₆O₉S	(Poly)phenol metabolites	Flavonoid metabolites	Show
3'-O-Methyl-(-)-epicatechin 5-O-sulfate	[H][C@@]1(O)CC2=C(O[C@]1([H])C1=CC(OC)=C(O)C=C1)C=C(O)C=C2OS(O)(=O)=O	384.051503269	C₁₆H₁₆O₉S	(Poly)phenol metabolites	Flavonoid metabolites	Show
3'-O-Methyl-(-)-epicatechin 7-O-sulfate	[H][C@@]1(O)CC2=C(O)C=C(OS(O)(=O)=O)C=C2O[C@]1([H])C1=CC(OC)=C(O)C=C1	384.051503269	C₁₆H₁₆O₉S	(Poly)phenol metabolites	Flavonoid metabolites	Show
3'-O-Methyl-(-)-epicatechin glucuronide		480.4258956	C₂₂H₂₄O₁₂	(Poly)phenol metabolites	Flavonoid metabolites	Show
3'-O-Methyl(epi)catechin O-sulfate		384.3623408	C₁₆H₁₆O₉S	(Poly)phenol metabolites	Flavonoid metabolites	Show
4'-O-Methyl-(-)-epicatechin 5-O-sulfate	[H][C@@]1(O)CC2=C(O[C@]1([H])C1=CC(O)=C(OC)C=C1)C=C(O)C=C2OS(O)(=O)=O	384.051503269	C₁₆H₁₆O₉S	(Poly)phenol metabolites	Flavonoid metabolites	Show
4'-O-Methyl-(-)-epicatechin 7-O-sulfate	[H][C@@]1(O)CC2=C(O)C=C(OS(O)(=O)=O)C=C2O[C@]1([H])C1=CC(O)=C(OC)C=C1	384.051503269	C₁₆H₁₆O₉S	(Poly)phenol metabolites	Flavonoid metabolites	Show
4'-O-Methyl-(-)-epicatechin glucuronide		480.4258956	C₂₂H₂₄O₁₂	(Poly)phenol metabolites	Flavonoid metabolites	Show
4'-O-methyl(epi)catechin O-sulfate		384.3623408	C₁₆H₁₆O₉S	(Poly)phenol metabolites	Flavonoid metabolites	Show
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone	OC1=C(O)C=C(CC2CCC(=O)O2)C=C1	208.073558866	C₁₁H₁₂O₄	(Poly)phenol metabolites	Flavonoid metabolites	Show
5-(3',4'-dihydroxyphenyl)valeric acid	OC(=O)CCCCC1=CC(O)=C(O)C=C1	210.089208931	C₁₁H₁₄O₄	(Poly)phenol metabolites	Flavonoid metabolites	Show
5-(3'-hydroxyphenyl)valeric acid	OC(=O)CCCCC1=CC=CC(O)=C1	194.094294311	C₁₁H₁₄O₃	(Poly)phenol metabolites	Flavonoid metabolites	Show
Methyl-(-)-epicatechin sulfate		384.3623408	C₁₆H₁₆O₉S	(Poly)phenol metabolites	Flavonoid metabolites	Show
Methyl-(-)-epicatechin sulfoglucuronide		560.4882003	C₂₂H₂₄O₁₅S	(Poly)phenol metabolites	Flavonoid metabolites	Show
Phenylacetic acid	OC(=O)CC1=CC=CC=C1	136.052429498	C₈H₈O₂	(Poly)phenol metabolites	Phenolic acid metabolites	Show
3-Hydroxyhippuric acid	OC(=O)CNC(=O)C1=CC=CC(O)=C1	195.053157774	C₉H₉NO₄	(Poly)phenol metabolites	Phenolic acid metabolites	Show
Hippuric acid	OC(=O)CNC(=O)C1=CC=CC=C1	179.058243154	C₉H₉NO₃	(Poly)phenol metabolites	Phenolic acid metabolites	Show
5-(3'-Hydroxyphenyl)-gamma-valerolactone	OC1=CC=CC(CC2CCC(=O)O2)=C1	192.078644246	C₁₁H₁₂O₃	(Poly)phenol metabolites	Flavonoid metabolites	Show
3-(3'-Hydroxyphenyl)hydracrylic acid	OC(CC(O)=O)C1=CC(O)=CC=C1	182.057908802	C₉H₁₀O₄	(Poly)phenol metabolites	Phenolic acid metabolites	Show
(-)-Epicatechin-5-O-glucuronide	O[C@@H]1CC2=C(O[C@@H]1C1=CC=C(O)C(O)=C1)C=C(O)C=C2OC1OC(C(O)C(O)C1O)C(O)=O	466.111126148	C₂₁H₂₂O₁₂	(Poly)phenol metabolites	Flavonoid metabolites	Show
3'-O-Methoxy-(-)-epicatechin-5-O-glucuronide	COC1=CC(=CC=C1O)[C@H]1OC2=CC(O)=CC(OC3OC(C(O)C(O)C3O)C(O)=O)=C2C[C@H]1O	480.126776213	C₂₂H₂₄O₁₂	(Poly)phenol metabolites	Flavonoid metabolites	Show
5-(3'-hydroxyphenyl)-gamma-hydroxyvaleric acid -4'-O-glucuronide	OC(CCC(O)=O)CC1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(O)=C1	402.116211528	C₁₇H₂₂O₁₁	(Poly)phenol metabolites	Flavonoid metabolites	Show
(-)-Epicatechin-7-O-glucuronide	O[C@@H]1CC2=C(O[C@@H]1C1=CC=C(O)C(O)=C1)C=C(OC1OC(C(O)C(O)C1O)C(O)=O)C=C2O	466.111126148	C₂₁H₂₂O₁₂	(Poly)phenol metabolites	Flavonoid metabolites	Show
3'-O-Methyl-epicatechin	COC1=CC(=CC=C1O)[C@H]1OC2=C(C[C@H]1O)C(O)=CC(O)=C2	304.094688235	C₁₆H₁₆O₆	(Poly)phenol metabolites	Flavonoid metabolites	Show
4-hydroxy-5-(3'-methoxyphenyl)valeric acid-4'-glucuronide	COC1=CC(CC(O)CCC(O)=O)=CC=C1OC1OC(C(O)C(O)C1O)C(O)=O	416.131861593	C₁₈H₂₄O₁₁	(Poly)phenol metabolites	Flavonoid metabolites	Show
5-(3'-Hydroxyphenyl)-gamma-hydroxyvaleric acid	OC(CCC(O)=O)CC1=CC=CC(O)=C1	210.089208931	C₁₁H₁₄O₄	(Poly)phenol metabolites	Flavonoid metabolites	Show
5-(Phenyl)-gamma-hydroxyvaleric acid-3'-sulfate	OC(CCC(O)=O)CC1=CC=CC(OS(O)(=O)=O)=C1	290.046023965	C₁₁H₁₄O₇S	(Poly)phenol metabolites	Flavonoid metabolites	Show
5-(Phenyl)-gamma-valerolactone-3'-sulfate	OS(=O)(=O)OC1=CC(CC2CCC(=O)O2)=CC=C1	272.03545928	C₁₁H₁₂O₆S	(Poly)phenol metabolites	Flavonoid metabolites	Show
4-Hydroxybenzoic acid -3-sulfate	OC(=O)C1=CC=C(O)C(OS(O)(=O)=O)=C1	233.983423707	C₇H₆O₇S	(Poly)phenol metabolites	Phenolic acid metabolites	Show
3-(4'-Hydroxyphenyl)propionic acid-3'-sulfate	OC(=O)CCC1=CC=C(O)C(OS(O)(=O)=O)=C1	262.014723836	C₉H₁₀O₇S	(Poly)phenol metabolites	Phenolic acid metabolites	Show
5-(3'-hydroxyphenyl)-gamma-valerolactone-4'-O-beta-D-glucuronide	OC1C(O)C(OC2=CC=C(CC3CCC(=O)O3)C=C2O)OC(C1O)C(O)=O	384.105646844	C₁₇H₂₀O₁₀	(Poly)phenol metabolites	Flavonoid metabolites	Show
5-(4'-hydroxyphenyl)-gamma-valerolactone-3'-sulfate	OC1=CC=C(C[C@H]2CCC(=O)O2)C=C1OS(O)(=O)=O	288.0303739	C₁₁H₁₂O₇S	(Poly)phenol metabolites	Flavonoid metabolites	Show
5-(4’-hydroxyphenyl)-gamma-valerolactone	OC1=CC=C(CC2CCC(=O)O2)C=C1	192.078644246	C₁₁H₁₂O₃	(Poly)phenol metabolites	Flavonoid metabolites	Show
3'-Methyl-epicatechin-7-O-glucuronide	COC1=CC(=CC=C1O)[C@H]1OC2=C(C[C@H]1O)C(O)=CC(OC1OC(C(O)C(O)C1O)C(O)=O)=C2	480.126776213	C₂₂H₂₄O₁₂	(Poly)phenol metabolites	Flavonoid metabolites	Show
4-hydroxy-5-(4'-hydroxyphenyl)valeric acid-3'-sulfate	OC(CCC(O)=O)CC1=CC(OS(O)(=O)=O)=C(O)C=C1	306.040938585	C₁₁H₁₄O₈S	(Poly)phenol metabolites	Flavonoid metabolites	Show
5-(3',4'-dihydroxyphenyl)-γ-valerolactone	OC1=CC=C(C[C@H]2CCC(=O)O2)C=C1O	208.073558866	C₁₁H₁₂O₄	(Poly)phenol metabolites	Flavonoid metabolites	Show
5-(3'-hydroxyphenyl)-γ-valerolactone-4'-sulfate	OC1=CC=C(CC2CCC(=O)O2)C=C1OS(O)(=O)=O	288.0303739	C₁₁H₁₂O₇S	(Poly)phenol metabolites	Flavonoid metabolites	Show
5-(4′-Hydroxyphenyl)-γ-valerolactone-3′-glucuronide	O[C@@H]1[C@@H](O)[C@H](OC2=CC(C[C@H]3CCC(=O)O3)=CC=C2O)O[C@@H]([C@H]1O)C(O)=O	384.105646844	C₁₇H₂₀O₁₀	(Poly)phenol metabolites	Flavonoid metabolites	Show
(−)-Epicatechin-7-sulfate	O[C@@H]1CC2=C(O)C=C(OS(O)(=O)=O)C=C2O[C@@H]1C1=CC=C(O)C(O)=C1	370.035853205	C₁₅H₁₄O₉S	(Poly)phenol metabolites	Flavonoid metabolites	Show
3′-Methoxy-(−)-epicatechin-7-glucuronide	[H][C@@]1(O)CC2=C(O)C=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C2O[C@]1([H])C1=CC(OC)=C(O)C=C1	480.126776213	C₂₂H₂₄O₁₂	(Poly)phenol metabolites	Flavonoid metabolites	Show
5-(Phenyl)-γ-valerolactone-sulfate-glucuronide				(Poly)phenol metabolites	Flavonoid metabolites	Show
Dihydroxyphenylacetic acid-sulfate				(Poly)phenol metabolites	Phenolic acid metabolites	Show
5-(Phenyl)-γ-valerolactone-glucuronide				(Poly)phenol metabolites	Flavonoid metabolites	Show
5-(Hydroxyphenyl)-γ-valerolactone-glucuronide				(Poly)phenol metabolites	Flavonoid metabolites	Show
5-(Phenyl)-γ-valerolactone-3′,5′-disulfate	OS(=O)(=O)OC1=CC(OS(O)(=O)=O)=CC(C[C@H]2CCC(=O)O2)=C1	367.987188934	C₁₁H₁₂O₁₀S₂	(Poly)phenol metabolites	Flavonoid metabolites	Show
5-(Phenyl)-γ-valerolactone-4',5'-disulfate	OS(=O)(=O)OC1=C(OS(O)(=O)=O)C=C(C[C@H]2CCC(=O)O2)C=C1	367.987188934	C₁₁H₁₂O₁₀S₂	(Poly)phenol metabolites	Flavonoid metabolites	Show
5-(Phenyl)-γ-valerolactone-methoxy-glucuronide				(Poly)phenol metabolites	Flavonoid metabolites	Show
Methoxy-(epi)catechin-sulfate				(Poly)phenol metabolites	Flavonoid metabolites	Show
5-(Dihydroxyphenyl)-γ-valerolactone-glucuronide				(Poly)phenol metabolites	Flavonoid metabolites	Show
5-(Dihydroxyphenyl)-γ-valerolactone-sulfate				(Poly)phenol metabolites	Flavonoid metabolites	Show
5-(Hydroxyphenyl)-γ-valerolactone-methoxy-sulfate				(Poly)phenol metabolites	Flavonoid metabolites	Show
5-(Hydroxyphenyl)-γ-valerolactone-sulfate				(Poly)phenol metabolites	Flavonoid metabolites	Show
5-(Phenyl)-γ-valerolactone-methoxy-sulfate				(Poly)phenol metabolites	Flavonoid metabolites	Show
5-(Phenyl)-γ-valerolactone-4′-sulfate				(Poly)phenol metabolites	Flavonoid metabolites	Show
5-(Phenyl)-γ-valerolactone-3′-glucuronide	O[C@@H]1[C@@H](O)[C@H](OC2=CC(C[C@H]3CCC(=O)O3)=CC=C2)OC([C@H]1O)C(O)=O	368.110732224	C₁₇H₂₀O₉	(Poly)phenol metabolites	Flavonoid metabolites	Show
5-(5′-Hydroxyphenyl)-γ-valerolactone-3′-sulfate	OC1=CC(OS(O)(=O)=O)=CC(C[C@H]2CCC(=O)O2)=C1	288.0303739	C₁₁H₁₂O₇S	(Poly)phenol metabolites	Flavonoid metabolites	Show
5-(5′-Hydroxyphenyl)-γ-valerolactone-3′-glucuronide	O[C@@H]1[C@@H](O)[C@H](OC2=CC(C[C@H]3CCC(=O)O3)=CC(O)=C2)OC([C@H]1O)C(O)=O	384.105646844	C₁₇H₂₀O₁₀	(Poly)phenol metabolites	Flavonoid metabolites	Show
5-(Phenyl)-γ-valerolactone-4′-methoxy-3′-sulfate	COC1=C(OS(O)(=O)=O)C=C(C[C@H]2CCC(=O)O2)C=C1	302.046023965	C₁₂H₁₄O₇S	(Poly)phenol metabolites	Flavonoid metabolites	Show
Methoxy-(epi)catechin-glucuronide				(Poly)phenol metabolites	Flavonoid metabolites	Show
5-(Phenyl)-γ-valerolactone-3'-methoxy-4'-sulfate	COC1=CC(C[C@H]2CCC(=O)O2)=CC=C1OS(O)(=O)=O	302.046023965	C₁₂H₁₄O₇S	(Poly)phenol metabolites	Flavonoid metabolites	Show
4-Hydroxy-5-(phenyl)valeric acid-3'-sulfate	OC(CCC(O)=O)CC1=CC=CC(OS(O)(=O)=O)=C1	290.046023965	C₁₁H₁₄O₇S	(Poly)phenol metabolites	Flavonoid metabolites	Show
3'-Methoxy-(−)-epicatechin-glucuronide				(Poly)phenol metabolites	Flavonoid metabolites	Show
5-(3′-Hydroxyphenyl)-γ-valerolactone-4′-glucuronide	O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(C[C@H]3CCC(=O)O3)C=C2O)O[C@@H]([C@H]1O)C(O)=O	384.105646844	C₁₇H₂₀O₁₀	(Poly)phenol metabolites	Flavonoid metabolites	Show
5-(3′,5′-Dihydroxyphenyl)-γ-valerolactone	OC1=CC(C[C@H]2CCC(=O)O2)=CC(O)=C1	208.073558866	C₁₁H₁₂O₄	(Poly)phenol metabolites	Flavonoid metabolites	Show
Methoxy-(−)-epicatechin-sulfate				(Poly)phenol metabolites	Flavonoid metabolites	Show
4-Hydroxy-5-(4'-hydroxyphenyl)valeric acid-3'-glucuronide	O[C@H](CCC(O)=O)CC1=CC=C(O)C(OC2OC(C(O)C(O)C2O)C(O)=O)=C1	402.116211528	C₁₇H₂₂O₁₁	(Poly)phenol metabolites	Flavonoid metabolites	Show
5-(Phenyl)-valeric acid-sulfate-glucuronide				(Poly)phenol metabolites	Flavonoid metabolites	Show
4-Hydroxy-5-(phenyl)valeric acid-methoxy-sulfate				(Poly)phenol metabolites	Flavonoid metabolites	Show
3′-Methoxy-(−)-epicatechin-5′-glucuronide	[H][C@@]1(O)CC2=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C(O)C=C2O[C@]1([H])C1=CC(OC)=C(O)C=C1	480.126776213	C₂₂H₂₄O₁₂	(Poly)phenol metabolites	Flavonoid metabolites	Show
5-(Phenyl)-γ-valerolactone-sulfate				(Poly)phenol metabolites	Flavonoid metabolites	Show
4′-methoxy-(−)-epicatechin-7-β-D-glucuronide	[H][C@@]1(O)CC2=C(O)C=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C2O[C@]1([H])C1=CC(O)=C(OC)C=C1	480.126776213	C₂₂H₂₄O₁₂	(Poly)phenol metabolites	Flavonoid metabolites	Show
(+)-Catechin	O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C=C1	290.079038171	C₁₅H₁₄O₆	Polyphenols	Flavonoids	Show
4'-Hydroxyphenylacetic acid	OC(=O)CC1=CC=C(O)C=C1	152.047344118	C₈H₈O₃	Polyphenols	Phenolic acids	Show
(Epi)catechin O-glucuronide		466.3989068	C₂₁H₂₂O₁₂	(Poly)phenol metabolites	Flavonoid metabolites	Show
(Epi)catechin O-sulfate		370.335352	C₁₅H₁₄O₉S	(Poly)phenol metabolites	Flavonoid metabolites	Show
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone	OC1=C(O)C=C(CC2CCC(=O)O2)C=C1	208.073558866	C₁₁H₁₂O₄	(Poly)phenol metabolites	Flavonoid metabolites	Show
5-(3',4'-dihydroxyphenyl)valeric acid	OC(=O)CCCCC1=CC(O)=C(O)C=C1	210.089208931	C₁₁H₁₄O₄	(Poly)phenol metabolites	Flavonoid metabolites	Show
5-(4’-hydroxyphenyl)-gamma-valerolactone	OC1=CC=C(CC2CCC(=O)O2)C=C1	192.078644246	C₁₁H₁₂O₃	(Poly)phenol metabolites	Flavonoid metabolites	Show
Methoxy-(epi)catechin-sulfate				(Poly)phenol metabolites	Flavonoid metabolites	Show
Methoxy-(epi)catechin-glucuronide				(Poly)phenol metabolites	Flavonoid metabolites	Show
3'-Methoxy-(+)-catechin	COC1=CC(=CC=C1O)[C@H]1OC2=C(C[C@@H]1O)C(O)=CC(O)=C2	304.094688235	C₁₆H₁₆O₆	(Poly)phenol metabolites	Flavonoid metabolites	Show
Caffeine	CN1C=NC2=C1C(=O)N(C)C(=O)N2C	194.080375578	C₈H₁₀N₄O₂	N-containing compounds	Alkaloids	Show
Theobromine	CN1C=NC2=C1C(=O)NC(=O)N2C	180.064725514	C₇H₈N₄O₂	N-containing compounds	Alkaloids	Show
Theophylline	CN1C2=C(NC=N2)C(=O)N(C)C1=O	180.064725514	C₇H₈N₄O₂	N-containing compounds	Alkaloids	Show
1,3-dimethyluric acid	CN1C2=C(NC(=O)N2)C(=O)N(C)C1=O	196.059640134	C₇H₈N₄O₃	N-containing compound metabolites	Alkaloid metabolites	Show
1,3,7-Trimethyluric acid	CN1C(=O)NC2=C1C(=O)N(C)C(=O)N2C	210.075290198	C₈H₁₀N₄O₃	N-containing compound metabolites	Alkaloid metabolites	Show
1-methylxanthine	CN1C(=O)NC2=C(NC=N2)C1=O	166.049075449	C₆H₆N₄O₂	N-containing compound metabolites	Alkaloid metabolites	Show
5-acetyl-amino-6-amino-3-methyluracil	CN1C(=O)NC(N)=C(NC(C)=O)C1=O	198.075290198	C₇H₁₀N₄O₃	N-containing compound metabolites	Alkaloid metabolites	Show
5-acetylamino-6-formylamino-3-methyluracil	CN1C(=O)NC(NC=O)=C(NC(C)=O)C1=O	226.070204818	C₈H₁₀N₄O₄	N-containing compound metabolites	Alkaloid metabolites	Show
Paraxanthine	CN1C=NC2=C1C(=O)N(C)C(=O)N2	180.064725514	C₇H₈N₄O₂	N-containing compounds	Alkaloids	Show
1-methyluric acid	CN1C(=O)NC2=C(NC(=O)N2)C1=O	182.043990069	C₆H₆N₄O₃	N-containing compound metabolites	Alkaloid metabolites	Show
1,7-dimethyluricacid	CN1C(=O)NC2=C1C(=O)N(C)C(=O)N2	196.059640134	C₇H₈N₄O₃	N-containing compound metabolites	Alkaloid metabolites	Show
3-methylxanthine	CN1C2=C(NC=N2)C(=O)NC1=O	166.049075449	C₆H₆N₄O₂	N-containing compound metabolites	Alkaloid metabolites	Show
7-methylxanthine	CN1C=NC2=C1C(=O)NC(=O)N2	166.049075449	C₆H₆N₄O₂	N-containing compound metabolites	Alkaloid metabolites	Show
7-methyluric acid	CN1C(=O)NC2=C1C(=O)NC(=O)N2	182.043990069	C₆H₆N₄O₃	N-containing compound metabolites	Alkaloid metabolites	Show
3-Methyluric acid	CN1C2=C(NC(=O)N2)C(=O)NC1=O	182.043990069	C₆H₆N₄O₃	N-containing compound metabolites	Alkaloid metabolites	Show
6-Amino-5(N-methylformylamino)-1-methyluracil	CN(C=O)C1=C(N)N(C)C(=O)NC1=O	198.075290198	C₇H₁₀N₄O₃	N-containing compound metabolites	Alkaloid metabolites	Show
4-Amino-(5-formylmethyl- amino) 1,3-dimethyluracil	CN1C(=O)N(C)C(=O)C(NC=O)=C1N	198.075290198	C₇H₁₀N₄O₃	N-containing compound metabolites	Alkaloid metabolites	Show
Theophylline	CN1C2=C(NC=N2)C(=O)N(C)C1=O	180.064725514	C₇H₈N₄O₂	N-containing compounds	Alkaloids	Show
1-methylxanthine	CN1C(=O)NC2=C(NC=N2)C1=O	166.049075449	C₆H₆N₄O₂	N-containing compound metabolites	Alkaloid metabolites	Show
5-acetylamino-6-formylamino-3-methyluracil	CN1C(=O)NC(NC=O)=C(NC(C)=O)C1=O	226.070204818	C₈H₁₀N₄O₄	N-containing compound metabolites	Alkaloid metabolites	Show
Paraxanthine	CN1C=NC2=C1C(=O)N(C)C(=O)N2	180.064725514	C₇H₈N₄O₂	N-containing compounds	Alkaloids	Show
1-methyluric acid	CN1C(=O)NC2=C(NC(=O)N2)C1=O	182.043990069	C₆H₆N₄O₃	N-containing compound metabolites	Alkaloid metabolites	Show
1,7-dimethyluricacid	CN1C(=O)NC2=C1C(=O)N(C)C(=O)N2	196.059640134	C₇H₈N₄O₃	N-containing compound metabolites	Alkaloid metabolites	Show
3-methylxanthine	CN1C2=C(NC=N2)C(=O)NC1=O	166.049075449	C₆H₆N₄O₂	N-containing compound metabolites	Alkaloid metabolites	Show
7-methylxanthine	CN1C=NC2=C1C(=O)NC(=O)N2	166.049075449	C₆H₆N₄O₂	N-containing compound metabolites	Alkaloid metabolites	Show
7-methyluric acid	CN1C(=O)NC2=C1C(=O)NC(=O)N2	182.043990069	C₆H₆N₄O₃	N-containing compound metabolites	Alkaloid metabolites	Show
4-Amino-(5-formylmethyl- amino) 1,3-dimethyluracil	CN1C(=O)N(C)C(=O)C(NC=O)=C1N	198.075290198	C₇H₁₀N₄O₃	N-containing compound metabolites	Alkaloid metabolites	Show
Isoquercitrin	OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O	464.095476084	C₂₁H₂₀O₁₂	Polyphenols	Flavonoids	Show
Quercetin	OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC(O)=C(O)C=C2)=C1	302.042652662	C₁₅H₁₀O₇	Polyphenols	Flavonoids	Show
(-)-Epicatechin	O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C=C(O)C=C2O	290.079038171	C₁₅H₁₄O₆	Polyphenols	Flavonoids	Show
Procyanidin dimer B2	[H][C@]1([C@@H](O)[C@H](OC2=CC(O)=CC(O)=C12)C1=CC(O)=C(O)C=C1)C1=C(O)C=C(O)C2=C1O[C@@H]([C@H](O)C2)C1=CC(O)=C(O)C=C1	578.142426277	C₃₀H₂₆O₁₂	Polyphenols	Flavonoids	Show
1-(3',4'-Dihydroxyphenyl)-3-(2'',4'',6''-trihydroxyphenyl)propan-2-ol	OC(CC1=CC(O)=C(O)C=C1)CC1=C(O)C=C(O)C=C1O	292.094688235	C₁₅H₁₆O₆	(Poly)phenol metabolites	Flavonoid metabolites	Show
1-(Hydroxyphenyl)-3-(2'',4'',6''-trihydroxyphenyl)propan-2-ol		276.2896941	C₁₅H₁₆O₅	(Poly)phenol metabolites	Flavonoid metabolites	Show
3-(3',4'-Dihydroxyphenyl)propionic acid	OC(=O)CCC1=CC(O)=C(O)C=C1	182.057908802	C₉H₁₀O₄	(Poly)phenol metabolites	Phenolic acid metabolites	Show
3-(3'-Hydroxyphenyl)propionic acid	OC(=O)CCC1=CC(O)=CC=C1	166.062994182	C₉H₁₀O₃	(Poly)phenol metabolites	Phenolic acid metabolites	Show
3'-Hydroxyphenylacetic acid	OC(=O)CC1=CC(O)=CC=C1	152.047344118	C₈H₈O₃	(Poly)phenol metabolites	Phenolic acid metabolites	Show
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone	OC1=C(O)C=C(CC2CCC(=O)O2)C=C1	208.073558866	C₁₁H₁₂O₄	(Poly)phenol metabolites	Flavonoid metabolites	Show
5-(3',4'-dihydroxyphenyl)valeric acid	OC(=O)CCCCC1=CC(O)=C(O)C=C1	210.089208931	C₁₁H₁₄O₄	(Poly)phenol metabolites	Flavonoid metabolites	Show
5-(3'-hydroxyphenyl)valeric acid	OC(=O)CCCCC1=CC=CC(O)=C1	194.094294311	C₁₁H₁₄O₃	(Poly)phenol metabolites	Flavonoid metabolites	Show
Phenylacetic acid	OC(=O)CC1=CC=CC=C1	136.052429498	C₈H₈O₂	(Poly)phenol metabolites	Phenolic acid metabolites	Show
(Epi)catechin	OC1CC2=C(O)C=C(O)C=C2OC1C1=CC(O)=C(O)C=C1	290.079038171	C₁₅H₁₄O₆	(Poly)phenol metabolites	Flavonoid metabolites	Show
5-(3'-Hydroxyphenyl)-gamma-valerolactone	OC1=CC=CC(CC2CCC(=O)O2)=C1	192.078644246	C₁₁H₁₂O₃	(Poly)phenol metabolites	Flavonoid metabolites	Show
Hydroxyprocyanidin B2		594.5294478	C₃₀H₂₆O₁₃	(Poly)phenol metabolites	Flavonoid metabolites	Show
(Epi)catechin	OC1CC2=C(O)C=C(O)C=C2OC1C1=CC(O)=C(O)C=C1	290.079038171	C₁₅H₁₄O₆	(Poly)phenol metabolites	Flavonoid metabolites	Show
Caffeine	CN1C=NC2=C1C(=O)N(C)C(=O)N2C	194.080375578	C₈H₁₀N₄O₂	N-containing compounds	Alkaloids	Show
Theobromine	CN1C=NC2=C1C(=O)NC(=O)N2C	180.064725514	C₇H₈N₄O₂	N-containing compounds	Alkaloids	Show
1-methylxanthine	CN1C(=O)NC2=C(NC=N2)C1=O	166.049075449	C₆H₆N₄O₂	N-containing compound metabolites	Alkaloid metabolites	Show
3,7 dimethyluric acid	CN1C(=O)NC2=C1C(=O)NC(=O)N2C	196.059640134	C₇H₈N₄O₃	N-containing compound metabolites	Alkaloid metabolites	Show
Paraxanthine	CN1C=NC2=C1C(=O)N(C)C(=O)N2	180.064725514	C₇H₈N₄O₂	N-containing compounds	Alkaloids	Show
1,7-dimethyluricacid	CN1C(=O)NC2=C1C(=O)N(C)C(=O)N2	196.059640134	C₇H₈N₄O₃	N-containing compound metabolites	Alkaloid metabolites	Show
3-methylxanthine	CN1C2=C(NC=N2)C(=O)NC1=O	166.049075449	C₆H₆N₄O₂	N-containing compound metabolites	Alkaloid metabolites	Show
7-methylxanthine	CN1C=NC2=C1C(=O)NC(=O)N2	166.049075449	C₆H₆N₄O₂	N-containing compound metabolites	Alkaloid metabolites	Show
7-methyluric acid	CN1C(=O)NC2=C1C(=O)NC(=O)N2	182.043990069	C₆H₆N₄O₃	N-containing compound metabolites	Alkaloid metabolites	Show
6-Amino-5(N-methylformylamino)-1-methyluracil	CN(C=O)C1=C(N)N(C)C(=O)NC1=O	198.075290198	C₇H₁₀N₄O₃	N-containing compound metabolites	Alkaloid metabolites	Show

Biomarkers of intake

No Biomarkers of intake found

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