Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-11 20:55:24 UTC |
---|
Update Date | 2022-03-07 02:54:40 UTC |
---|
HMDB ID | HMDB0035880 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | (E)-2-O-Cinnamoyl-beta-D-glucopyranose |
---|
Description | (E)-2-O-Cinnamoyl-beta-D-glucopyranose belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity (E)-2-O-Cinnamoyl-beta-D-glucopyranose has been detected, but not quantified in, green vegetables. This could make (e)-2-O-cinnamoyl-beta-D-glucopyranose a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (E)-2-O-Cinnamoyl-beta-D-glucopyranose. |
---|
Structure | OCC1OC(O)C(OC(=O)\C=C\C2=CC=CC=C2)C(O)C1O InChI=1S/C15H18O7/c16-8-10-12(18)13(19)14(15(20)21-10)22-11(17)7-6-9-4-2-1-3-5-9/h1-7,10,12-16,18-20H,8H2/b7-6+ |
---|
Synonyms | Value | Source |
---|
(e)-2-O-Cinnamoyl-b-D-glucopyranose | Generator | (e)-2-O-Cinnamoyl-β-D-glucopyranose | Generator | 2,4,5-Trihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-phenylprop-2-enoic acid | HMDB |
|
---|
Chemical Formula | C15H18O7 |
---|
Average Molecular Weight | 310.2992 |
---|
Monoisotopic Molecular Weight | 310.10525293 |
---|
IUPAC Name | 2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-phenylprop-2-enoate |
---|
Traditional Name | 2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-phenylprop-2-enoate |
---|
CAS Registry Number | 94356-16-8 |
---|
SMILES | OCC1OC(O)C(OC(=O)\C=C\C2=CC=CC=C2)C(O)C1O |
---|
InChI Identifier | InChI=1S/C15H18O7/c16-8-10-12(18)13(19)14(15(20)21-10)22-11(17)7-6-9-4-2-1-3-5-9/h1-7,10,12-16,18-20H,8H2/b7-6+ |
---|
InChI Key | POOVYWIYTSHEES-VOTSOKGWSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic oxygen compounds |
---|
Class | Organooxygen compounds |
---|
Sub Class | Carbohydrates and carbohydrate conjugates |
---|
Direct Parent | Hexoses |
---|
Alternative Parents | |
---|
Substituents | - Cinnamic acid or derivatives
- Hexose monosaccharide
- Cinnamic acid ester
- Styrene
- Fatty acid ester
- Monocyclic benzene moiety
- Fatty acyl
- Benzenoid
- Oxane
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Hemiacetal
- Carboxylic acid ester
- Secondary alcohol
- Polyol
- Monocarboxylic acid or derivatives
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid derivative
- Primary alcohol
- Alcohol
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Aromatic heteromonocyclic compound
|
---|
Molecular Framework | Aromatic heteromonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | |
---|
Physical Properties |
---|
State | Solid |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | 156.5 - 158 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
---|
(E)-2-O-Cinnamoyl-beta-D-glucopyranose,1TMS,isomer #1 | C[Si](C)(C)OCC1OC(O)C(OC(=O)/C=C/C2=CC=CC=C2)C(O)C1O | 2823.9 | Semi standard non polar | 33892256 | (E)-2-O-Cinnamoyl-beta-D-glucopyranose,1TMS,isomer #2 | C[Si](C)(C)OC1OC(CO)C(O)C(O)C1OC(=O)/C=C/C1=CC=CC=C1 | 2779.8 | Semi standard non polar | 33892256 | (E)-2-O-Cinnamoyl-beta-D-glucopyranose,1TMS,isomer #3 | C[Si](C)(C)OC1C(O)C(CO)OC(O)C1OC(=O)/C=C/C1=CC=CC=C1 | 2790.7 | Semi standard non polar | 33892256 | (E)-2-O-Cinnamoyl-beta-D-glucopyranose,1TMS,isomer #4 | C[Si](C)(C)OC1C(CO)OC(O)C(OC(=O)/C=C/C2=CC=CC=C2)C1O | 2782.9 | Semi standard non polar | 33892256 | (E)-2-O-Cinnamoyl-beta-D-glucopyranose,2TMS,isomer #1 | C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC(=O)/C=C/C2=CC=CC=C2)C(O)C1O | 2743.8 | Semi standard non polar | 33892256 | (E)-2-O-Cinnamoyl-beta-D-glucopyranose,2TMS,isomer #2 | C[Si](C)(C)OCC1OC(O)C(OC(=O)/C=C/C2=CC=CC=C2)C(O[Si](C)(C)C)C1O | 2759.4 | Semi standard non polar | 33892256 | (E)-2-O-Cinnamoyl-beta-D-glucopyranose,2TMS,isomer #3 | C[Si](C)(C)OCC1OC(O)C(OC(=O)/C=C/C2=CC=CC=C2)C(O)C1O[Si](C)(C)C | 2764.8 | Semi standard non polar | 33892256 | (E)-2-O-Cinnamoyl-beta-D-glucopyranose,2TMS,isomer #4 | C[Si](C)(C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC(=O)/C=C/C1=CC=CC=C1 | 2737.1 | Semi standard non polar | 33892256 | (E)-2-O-Cinnamoyl-beta-D-glucopyranose,2TMS,isomer #5 | C[Si](C)(C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC(=O)/C=C/C1=CC=CC=C1 | 2739.2 | Semi standard non polar | 33892256 | (E)-2-O-Cinnamoyl-beta-D-glucopyranose,2TMS,isomer #6 | C[Si](C)(C)OC1C(CO)OC(O)C(OC(=O)/C=C/C2=CC=CC=C2)C1O[Si](C)(C)C | 2754.2 | Semi standard non polar | 33892256 | (E)-2-O-Cinnamoyl-beta-D-glucopyranose,3TMS,isomer #1 | C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC(=O)/C=C/C2=CC=CC=C2)C(O[Si](C)(C)C)C1O | 2703.8 | Semi standard non polar | 33892256 | (E)-2-O-Cinnamoyl-beta-D-glucopyranose,3TMS,isomer #2 | C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC(=O)/C=C/C2=CC=CC=C2)C(O)C1O[Si](C)(C)C | 2716.9 | Semi standard non polar | 33892256 | (E)-2-O-Cinnamoyl-beta-D-glucopyranose,3TMS,isomer #3 | C[Si](C)(C)OCC1OC(O)C(OC(=O)/C=C/C2=CC=CC=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C | 2740.9 | Semi standard non polar | 33892256 | (E)-2-O-Cinnamoyl-beta-D-glucopyranose,3TMS,isomer #4 | C[Si](C)(C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC(=O)/C=C/C1=CC=CC=C1 | 2698.6 | Semi standard non polar | 33892256 | (E)-2-O-Cinnamoyl-beta-D-glucopyranose,4TMS,isomer #1 | C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC(=O)/C=C/C2=CC=CC=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C | 2699.5 | Semi standard non polar | 33892256 | (E)-2-O-Cinnamoyl-beta-D-glucopyranose,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCC1OC(O)C(OC(=O)/C=C/C2=CC=CC=C2)C(O)C1O | 3052.8 | Semi standard non polar | 33892256 | (E)-2-O-Cinnamoyl-beta-D-glucopyranose,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1OC(CO)C(O)C(O)C1OC(=O)/C=C/C1=CC=CC=C1 | 3018.2 | Semi standard non polar | 33892256 | (E)-2-O-Cinnamoyl-beta-D-glucopyranose,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(O)C1OC(=O)/C=C/C1=CC=CC=C1 | 3052.7 | Semi standard non polar | 33892256 | (E)-2-O-Cinnamoyl-beta-D-glucopyranose,1TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC1C(CO)OC(O)C(OC(=O)/C=C/C2=CC=CC=C2)C1O | 3042.5 | Semi standard non polar | 33892256 | (E)-2-O-Cinnamoyl-beta-D-glucopyranose,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCC1OC(O[Si](C)(C)C(C)(C)C)C(OC(=O)/C=C/C2=CC=CC=C2)C(O)C1O | 3195.8 | Semi standard non polar | 33892256 | (E)-2-O-Cinnamoyl-beta-D-glucopyranose,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OCC1OC(O)C(OC(=O)/C=C/C2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C1O | 3210.4 | Semi standard non polar | 33892256 | (E)-2-O-Cinnamoyl-beta-D-glucopyranose,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OCC1OC(O)C(OC(=O)/C=C/C2=CC=CC=C2)C(O)C1O[Si](C)(C)C(C)(C)C | 3207.3 | Semi standard non polar | 33892256 | (E)-2-O-Cinnamoyl-beta-D-glucopyranose,2TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC(=O)/C=C/C1=CC=CC=C1 | 3182.9 | Semi standard non polar | 33892256 | (E)-2-O-Cinnamoyl-beta-D-glucopyranose,2TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)/C=C/C1=CC=CC=C1 | 3196.2 | Semi standard non polar | 33892256 | (E)-2-O-Cinnamoyl-beta-D-glucopyranose,2TBDMS,isomer #6 | CC(C)(C)[Si](C)(C)OC1C(CO)OC(O)C(OC(=O)/C=C/C2=CC=CC=C2)C1O[Si](C)(C)C(C)(C)C | 3205.8 | Semi standard non polar | 33892256 | (E)-2-O-Cinnamoyl-beta-D-glucopyranose,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCC1OC(O[Si](C)(C)C(C)(C)C)C(OC(=O)/C=C/C2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C1O | 3373.5 | Semi standard non polar | 33892256 | (E)-2-O-Cinnamoyl-beta-D-glucopyranose,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OCC1OC(O[Si](C)(C)C(C)(C)C)C(OC(=O)/C=C/C2=CC=CC=C2)C(O)C1O[Si](C)(C)C(C)(C)C | 3384.3 | Semi standard non polar | 33892256 | (E)-2-O-Cinnamoyl-beta-D-glucopyranose,3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OCC1OC(O)C(OC(=O)/C=C/C2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C | 3413.4 | Semi standard non polar | 33892256 | (E)-2-O-Cinnamoyl-beta-D-glucopyranose,3TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)/C=C/C1=CC=CC=C1 | 3355.1 | Semi standard non polar | 33892256 | (E)-2-O-Cinnamoyl-beta-D-glucopyranose,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCC1OC(O[Si](C)(C)C(C)(C)C)C(OC(=O)/C=C/C2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C | 3528.2 | Semi standard non polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - (E)-2-O-Cinnamoyl-beta-D-glucopyranose GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9770000000-788c2228787f98384a98 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (E)-2-O-Cinnamoyl-beta-D-glucopyranose GC-MS (4 TMS) - 70eV, Positive | splash10-001i-2921240000-b2cf8839fb822e34eb0f | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (E)-2-O-Cinnamoyl-beta-D-glucopyranose GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (E)-2-O-Cinnamoyl-beta-D-glucopyranose GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-2-O-Cinnamoyl-beta-D-glucopyranose 10V, Positive-QTOF | splash10-03e9-1923000000-23726ec5065f2505dbb3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-2-O-Cinnamoyl-beta-D-glucopyranose 20V, Positive-QTOF | splash10-01q9-1910000000-07bff759a2dcf332f449 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-2-O-Cinnamoyl-beta-D-glucopyranose 40V, Positive-QTOF | splash10-01wf-7900000000-0f2f1a8e8402fafa02fc | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-2-O-Cinnamoyl-beta-D-glucopyranose 10V, Negative-QTOF | splash10-0bvj-2933000000-9390e48d39763962b2fb | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-2-O-Cinnamoyl-beta-D-glucopyranose 20V, Negative-QTOF | splash10-002b-2910000000-c6ab44afa0d56f8abf69 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-2-O-Cinnamoyl-beta-D-glucopyranose 40V, Negative-QTOF | splash10-0fba-3900000000-df2c4f89da4989f91b16 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-2-O-Cinnamoyl-beta-D-glucopyranose 10V, Positive-QTOF | splash10-002f-0292000000-c7e329083ab897bd385c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-2-O-Cinnamoyl-beta-D-glucopyranose 20V, Positive-QTOF | splash10-0ue9-1910000000-9b1c5b3d64b43c90aae4 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-2-O-Cinnamoyl-beta-D-glucopyranose 40V, Positive-QTOF | splash10-0udi-2910000000-93e822243ef2f6c7802f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-2-O-Cinnamoyl-beta-D-glucopyranose 10V, Negative-QTOF | splash10-0a4i-1779000000-bb3139b0ffe769a86bb4 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-2-O-Cinnamoyl-beta-D-glucopyranose 20V, Negative-QTOF | splash10-0ufr-1900000000-d2e95ac13f43dfb797a3 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-2-O-Cinnamoyl-beta-D-glucopyranose 40V, Negative-QTOF | splash10-0fb9-9700000000-aeea5961839faf91ae7b | 2021-09-22 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
---|
Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
|
---|