MiMeDB: Showing metabocard for 5-O-Caffeoylshikimic acid (MMDBc0052278)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2022-05-16 20:50:42 UTC

Update Date

2025-01-16 02:48:47 UTC

Metabolite ID

MMDBc0052278

Metabolite Identification

Common Name

5-O-Caffeoylshikimic acid

Description

Dattelic acid is found in blackcurrant. Dattelic acid is isolated from Pteridium aquilinum (bracken fern) and from unripe dates (tentative ident.).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Molecular Formula

C₁₆H₁₆O₈

Average Mass

336.296

Monoisotopic Mass

336.0845175

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-14(20)24-13-7-9(16(22)23)6-12(19)15(13)21/h1-6,12-13,15,17-19,21H,7H2,(H,22,23)/b4-2+/t12-,13-,15-/m1/s1

InChI Key

QMPHZIPNNJOWQI-GDDAOPKQSA-N

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Not Available

Spectra

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-24	196.6
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-24	95.9
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-24	329.1
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-24	317.1
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-24	346.5
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-24	208.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	1502.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	358.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-24	592.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	166.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	215.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	153.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	90.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	232.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	483.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	61.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	236.9
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-24	1164.0
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-24	698.5

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	5-O-Caffeoylshikimic acid_TMS_1	C[Si](C)(C)O[C@@H]1C=C(C(=O)O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H]1O	standard non polar	2025-10-24	2553.24
Gas Chromatography	5-O-Caffeoylshikimic acid_TMS_2	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2CC(C(=O)O)=C[C@@H](O)[C@H]2O)=CC=C1O	standard non polar	2025-10-24	1877.16
Gas Chromatography	5-O-Caffeoylshikimic acid_TMS_3	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2CC(C(=O)O)=C[C@@H](O)[C@H]2O)C=C1O	standard non polar	2025-10-24	2171.99
Gas Chromatography	5-O-Caffeoylshikimic acid_TMS_4	C[Si](C)(C)O[C@@H]1[C@H](O)C=C(C(=O)O)C[C@H]1OC(=O)/C=C/C1=CC=C(O)C(O)=C1	standard non polar	2025-10-24	1834.96
Gas Chromatography	5-O-Caffeoylshikimic acid_TMS_5	C[Si](C)(C)OC(=O)C1=C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1	standard non polar	2025-10-24	2018.71
Gas Chromatography	5-O-Caffeoylshikimic acid_TMS_6	C[Si](C)(C)OC(=O)C1=C[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1	standard non polar	2025-10-24	2236.39
Gas Chromatography	5-O-Caffeoylshikimic acid_TMS_7	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2CC(C(=O)O)=C[C@@H](O[Si](C)(C)C)[C@H]2O)C=C1O	standard non polar	2025-10-24	1632.64
Gas Chromatography	5-O-Caffeoylshikimic acid_TMS_8	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2CC(C(=O)O)=C[C@@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O	standard non polar	2025-10-24	1915.4
Gas Chromatography	5-O-Caffeoylshikimic acid_TMS_9	C[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C)C=C(C(=O)O)C[C@H]1OC(=O)/C=C/C1=CC=C(O)C(O)=C1	standard non polar	2025-10-24	1163.17
Gas Chromatography	5-O-Caffeoylshikimic acid_TMS_10	C[Si](C)(C)OC(=O)C1=C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1	standard non polar	2025-10-24	3033.73
Gas Chromatography	5-O-Caffeoylshikimic acid_TMS_11	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2CC(C(=O)O)=C[C@@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O	standard non polar	2025-10-24	2696.49
Gas Chromatography	5-O-Caffeoylshikimic acid_TMS_12	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2CC(C(=O)O)=C[C@@H](O)[C@H]2O)C=C1O[Si](C)(C)C	standard non polar	2025-10-24	1705.59
Gas Chromatography	5-O-Caffeoylshikimic acid_TMS_13	C[Si](C)(C)OC(=O)C1=C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1	standard non polar	2025-10-24	2428.16
Gas Chromatography	5-O-Caffeoylshikimic acid_TMS_14	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2CC(C(=O)O)=C[C@@H](O)[C@H]2O[Si](C)(C)C)C=C1O	standard non polar	2025-10-24	1894.82
Gas Chromatography	5-O-Caffeoylshikimic acid_TMS_15	C[Si](C)(C)OC(=O)C1=C[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1	standard non polar	2025-10-24	1720.66
Gas Chromatography	5-O-Caffeoylshikimic acid_TMS_16	C[Si](C)(C)OC(=O)C1=C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1	standard non polar	2025-10-24	1960.35
Gas Chromatography	5-O-Caffeoylshikimic acid_TMS_17	C[Si](C)(C)OC(=O)C1=C[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1	standard non polar	2025-10-24	2303.69
Gas Chromatography	5-O-Caffeoylshikimic acid_TMS_18	C[Si](C)(C)OC(=O)C1=C[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1	standard non polar	2025-10-24	2374.06
Gas Chromatography	5-O-Caffeoylshikimic acid_TMS_19	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2CC(C(=O)O)=C[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O	standard non polar	2025-10-24	2134.64
Gas Chromatography	5-O-Caffeoylshikimic acid_TMS_20	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2CC(C(=O)O)=C[C@@H](O[Si](C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C	standard non polar	2025-10-24	2504.27
Gas Chromatography	5-O-Caffeoylshikimic acid_TMS_21	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2CC(C(=O)O)=C[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O	standard non polar	2025-10-24	1459.49
Gas Chromatography	5-O-Caffeoylshikimic acid_TMS_22	C[Si](C)(C)OC(=O)C1=C[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1	standard non polar	2025-10-24	2195.05
Gas Chromatography	5-O-Caffeoylshikimic acid_TMS_23	C[Si](C)(C)OC(=O)C1=C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	standard non polar	2025-10-24	2002.07
Gas Chromatography	5-O-Caffeoylshikimic acid_TMS_24	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2CC(C(=O)O)=C[C@@H](O)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	standard non polar	2025-10-24	1468.32
Gas Chromatography	5-O-Caffeoylshikimic acid_TMS_25	C[Si](C)(C)OC(=O)C1=C[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1	standard non polar	2025-10-24	1605.61
Gas Chromatography	5-O-Caffeoylshikimic acid_TMS_26	C[Si](C)(C)OC(=O)C1=C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1	standard non polar	2025-10-24	1464.0
Gas Chromatography	5-O-Caffeoylshikimic acid_TMS_27	C[Si](C)(C)OC(=O)C1=C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1	standard non polar	2025-10-24	2857.62
Gas Chromatography	5-O-Caffeoylshikimic acid_TMS_28	C[Si](C)(C)OC(=O)C1=C[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	standard non polar	2025-10-24	2307.86
Gas Chromatography	5-O-Caffeoylshikimic acid_TMS_29	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2CC(C(=O)O)=C[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	standard non polar	2025-10-24	2608.52
Gas Chromatography	5-O-Caffeoylshikimic acid_TMS_30	C[Si](C)(C)OC(=O)C1=C[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	standard non polar	2025-10-24	2078.18
Gas Chromatography	5-O-Caffeoylshikimic acid_TMS_31	C[Si](C)(C)OC(=O)C1=C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	standard non polar	2025-10-24	2313.5
Gas Chromatography	5-O-Caffeoylshikimic acid_TMS_1	C[Si](C)(C)O[C@@H]1C=C(C(=O)O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H]1O	standard polar	2025-10-24	2289.22
Gas Chromatography	5-O-Caffeoylshikimic acid_TMS_2	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2CC(C(=O)O)=C[C@@H](O)[C@H]2O)=CC=C1O	standard polar	2025-10-24	2358.96
Gas Chromatography	5-O-Caffeoylshikimic acid_TMS_3	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2CC(C(=O)O)=C[C@@H](O)[C@H]2O)C=C1O	standard polar	2025-10-24	1575.47
Gas Chromatography	5-O-Caffeoylshikimic acid_TMS_4	C[Si](C)(C)O[C@@H]1[C@H](O)C=C(C(=O)O)C[C@H]1OC(=O)/C=C/C1=CC=C(O)C(O)=C1	standard polar	2025-10-24	2409.01
Gas Chromatography	5-O-Caffeoylshikimic acid_TMS_5	C[Si](C)(C)OC(=O)C1=C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1	standard polar	2025-10-24	2082.55
Gas Chromatography	5-O-Caffeoylshikimic acid_TMS_6	C[Si](C)(C)OC(=O)C1=C[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1	standard polar	2025-10-24	1403.75
Gas Chromatography	5-O-Caffeoylshikimic acid_TMS_7	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2CC(C(=O)O)=C[C@@H](O[Si](C)(C)C)[C@H]2O)C=C1O	standard polar	2025-10-24	3497.46
Gas Chromatography	5-O-Caffeoylshikimic acid_TMS_8	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2CC(C(=O)O)=C[C@@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O	standard polar	2025-10-24	1486.49
Gas Chromatography	5-O-Caffeoylshikimic acid_TMS_9	C[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C)C=C(C(=O)O)C[C@H]1OC(=O)/C=C/C1=CC=C(O)C(O)=C1	standard polar	2025-10-24	1813.81
Gas Chromatography	5-O-Caffeoylshikimic acid_TMS_10	C[Si](C)(C)OC(=O)C1=C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1	standard polar	2025-10-24	1528.21
Gas Chromatography	5-O-Caffeoylshikimic acid_TMS_11	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2CC(C(=O)O)=C[C@@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O	standard polar	2025-10-24	2809.82
Gas Chromatography	5-O-Caffeoylshikimic acid_TMS_12	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2CC(C(=O)O)=C[C@@H](O)[C@H]2O)C=C1O[Si](C)(C)C	standard polar	2025-10-24	1232.84
Gas Chromatography	5-O-Caffeoylshikimic acid_TMS_13	C[Si](C)(C)OC(=O)C1=C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1	standard polar	2025-10-24	1505.87
Gas Chromatography	5-O-Caffeoylshikimic acid_TMS_14	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2CC(C(=O)O)=C[C@@H](O)[C@H]2O[Si](C)(C)C)C=C1O	standard polar	2025-10-24	1134.55
Gas Chromatography	5-O-Caffeoylshikimic acid_TMS_15	C[Si](C)(C)OC(=O)C1=C[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1	standard polar	2025-10-24	2324.3
Gas Chromatography	5-O-Caffeoylshikimic acid_TMS_16	C[Si](C)(C)OC(=O)C1=C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1	standard polar	2025-10-24	2461.56
Gas Chromatography	5-O-Caffeoylshikimic acid_TMS_17	C[Si](C)(C)OC(=O)C1=C[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1	standard polar	2025-10-24	1978.38
Gas Chromatography	5-O-Caffeoylshikimic acid_TMS_18	C[Si](C)(C)OC(=O)C1=C[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1	standard polar	2025-10-24	1804.41
Gas Chromatography	5-O-Caffeoylshikimic acid_TMS_19	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2CC(C(=O)O)=C[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O	standard polar	2025-10-24	2381.81
Gas Chromatography	5-O-Caffeoylshikimic acid_TMS_20	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2CC(C(=O)O)=C[C@@H](O[Si](C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C	standard polar	2025-10-24	1642.49
Gas Chromatography	5-O-Caffeoylshikimic acid_TMS_21	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2CC(C(=O)O)=C[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O	standard polar	2025-10-24	2433.35
Gas Chromatography	5-O-Caffeoylshikimic acid_TMS_22	C[Si](C)(C)OC(=O)C1=C[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1	standard polar	2025-10-24	2603.78
Gas Chromatography	5-O-Caffeoylshikimic acid_TMS_23	C[Si](C)(C)OC(=O)C1=C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	standard polar	2025-10-24	2474.85
Gas Chromatography	5-O-Caffeoylshikimic acid_TMS_24	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2CC(C(=O)O)=C[C@@H](O)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	standard polar	2025-10-24	3148.24
Gas Chromatography	5-O-Caffeoylshikimic acid_TMS_25	C[Si](C)(C)OC(=O)C1=C[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1	standard polar	2025-10-24	1420.0
Gas Chromatography	5-O-Caffeoylshikimic acid_TMS_26	C[Si](C)(C)OC(=O)C1=C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1	standard polar	2025-10-24	2031.55
Gas Chromatography	5-O-Caffeoylshikimic acid_TMS_27	C[Si](C)(C)OC(=O)C1=C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1	standard polar	2025-10-24	1310.73
Gas Chromatography	5-O-Caffeoylshikimic acid_TMS_28	C[Si](C)(C)OC(=O)C1=C[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	standard polar	2025-10-24	1238.16
Gas Chromatography	5-O-Caffeoylshikimic acid_TMS_29	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2CC(C(=O)O)=C[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	standard polar	2025-10-24	2021.76
Gas Chromatography	5-O-Caffeoylshikimic acid_TMS_30	C[Si](C)(C)OC(=O)C1=C[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	standard polar	2025-10-24	1883.32
Gas Chromatography	5-O-Caffeoylshikimic acid_TMS_31	C[Si](C)(C)OC(=O)C1=C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	standard polar	2025-10-24	1202.81

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Basidiomycota	8	Human feces
Eukaryota/Fungi	Ascomycota	2

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]
Yannai, Shmuel (2004). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. Boca Raton: Chapman & Hall/CRC..

Showing metabocard for 5-O-Caffeoylshikimic acid (MMDBc0052278)

MOL for #<Metabolite:0x00007f9aa5f9cb98>

3D MOL for #<Metabolite:0x00007f9aa5f9cb98>

3D SDF for #<Metabolite:0x00007f9aa5f9cb98>

3D-SDF for #<Metabolite:0x00007f9aa5f9cb98>

PDB for #<Metabolite:0x00007f9aa5f9cb98>

3D PDB for #<Metabolite:0x00007f9aa5f9cb98>

SMILES for #<Metabolite:0x00007f9aa5f9cb98>

INCHI for #<Metabolite:0x00007f9aa5f9cb98>

Structure for #<Metabolite:0x00007f9aa5f9cb98>

3D Structure for #<Metabolite:0x00007f9aa5f9cb98>