Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-11 17:29:06 UTC |
---|
Update Date | 2022-03-07 02:52:05 UTC |
---|
HMDB ID | HMDB0029239 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | p-Coumaroyl vitisin A |
---|
Description | p-Coumaroyl vitisin A belongs to the class of organic compounds known as coumaric acid esters. These are aromatic compounds containing an ester derivative of coumaric acid. p-Coumaroyl vitisin A is an extremely weak basic (essentially neutral) compound (based on its pKa). A polyphenol compound found in foods of plant origin (PhenolExplorer). |
---|
Structure | [H][C@]1(COC(=O)C=CC2=CC=C(O)C=C2)OC([H])(OC2=C(OC3=CC(O)=CC4=C3C2=CC(O4)=C(O)O)C2=CC(=[O+]C)C(=O)C(OC)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O InChI=1S/C35H30O16/c1-45-22-9-16(10-23(46-2)28(22)39)32-33(19-13-24(34(43)44)48-20-11-18(37)12-21(49-32)27(19)20)51-35-31(42)30(41)29(40)25(50-35)14-47-26(38)8-5-15-3-6-17(36)7-4-15/h3-13,25,29-31,35,40-42H,14H2,1-2H3,(H3-,36,37,38,43,44)/p+1/t25-,29-,30+,31-,35?/m1/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C35H31O16 |
---|
Average Molecular Weight | 707.616 |
---|
Monoisotopic Molecular Weight | 707.160661338 |
---|
IUPAC Name | {3-[7-(dihydroxymethylidene)-11-hydroxy-4-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5,9(13),10-pentaen-3-yl]-5-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene}(methyl)oxidanium |
---|
Traditional Name | {3-[7-(dihydroxymethylidene)-11-hydroxy-4-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5,9(13),10-pentaen-3-yl]-5-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene}(methyl)oxidanium |
---|
CAS Registry Number | Not Available |
---|
SMILES | [H][C@]1(COC(=O)C=CC2=CC=C(O)C=C2)OC([H])(OC2=C(OC3=CC(O)=CC4=C3C2=CC(O4)=C(O)O)C2=CC(=[O+]C)C(=O)C(OC)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O |
---|
InChI Identifier | InChI=1S/C35H30O16/c1-45-22-9-16(10-23(46-2)28(22)39)32-33(19-13-24(34(43)44)48-20-11-18(37)12-21(49-32)27(19)20)51-35-31(42)30(41)29(40)25(50-35)14-47-26(38)8-5-15-3-6-17(36)7-4-15/h3-13,25,29-31,35,40-42H,14H2,1-2H3,(H3-,36,37,38,43,44)/p+1/t25-,29-,30+,31-,35?/m1/s1 |
---|
InChI Key | PKWYUQNQUIRDOJ-CJKUAQFFSA-O |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as coumaric acid esters. These are aromatic compounds containing an ester derivative of coumaric acid. |
---|
Kingdom | Organic compounds |
---|
Super Class | Phenylpropanoids and polyketides |
---|
Class | Cinnamic acids and derivatives |
---|
Sub Class | Hydroxycinnamic acids and derivatives |
---|
Direct Parent | Coumaric acid esters |
---|
Alternative Parents | Not Available |
---|
Substituents | Not Available |
---|
Molecular Framework | Aromatic heteropolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Not Available | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | Not Available | 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 IndicesUnderivatized |
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - p-Coumaroyl vitisin A GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a70-8393025000-d3ec9bfaa9b9f89281fc | 2017-11-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - p-Coumaroyl vitisin A GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - p-Coumaroyl vitisin A GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - p-Coumaroyl vitisin A GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - p-Coumaroyl vitisin A GC-MS (TMS_1_4) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - p-Coumaroyl vitisin A GC-MS (TMS_1_5) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - p-Coumaroyl vitisin A GC-MS (TMS_1_6) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - p-Coumaroyl vitisin A GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - p-Coumaroyl vitisin A GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - p-Coumaroyl vitisin A GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - p-Coumaroyl vitisin A GC-MS (TMS_2_4) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - p-Coumaroyl vitisin A GC-MS (TMS_2_5) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - p-Coumaroyl vitisin A GC-MS (TMS_2_6) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - p-Coumaroyl vitisin A GC-MS (TMS_2_7) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - p-Coumaroyl vitisin A GC-MS (TMS_2_8) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - p-Coumaroyl vitisin A GC-MS (TMS_2_9) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - p-Coumaroyl vitisin A GC-MS (TMS_2_10) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - p-Coumaroyl vitisin A GC-MS (TMS_2_11) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - p-Coumaroyl vitisin A GC-MS (TMS_2_12) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - p-Coumaroyl vitisin A GC-MS (TMS_2_13) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - p-Coumaroyl vitisin A GC-MS (TMS_2_14) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - p-Coumaroyl vitisin A GC-MS (TMS_2_15) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - p-Coumaroyl vitisin A GC-MS (TMS_2_16) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - p-Coumaroyl vitisin A GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - p-Coumaroyl vitisin A GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - p-Coumaroyl vitisin A 10V, Positive-QTOF | splash10-0a4i-0000000900-b140eb96d70f6f9d0fa6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - p-Coumaroyl vitisin A 20V, Positive-QTOF | splash10-0gb9-0100001900-eaaeda55d5343870f49f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - p-Coumaroyl vitisin A 40V, Positive-QTOF | splash10-0a4l-0901014100-7fadc279fc4a72425ffb | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - p-Coumaroyl vitisin A 10V, Negative-QTOF | splash10-0a4i-0000000900-8068d42e7d6764a3c60e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - p-Coumaroyl vitisin A 20V, Negative-QTOF | splash10-0aor-2000000900-84f479f8e430c97e7df9 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - p-Coumaroyl vitisin A 40V, Negative-QTOF | splash10-004l-7920103000-68a62f746f5527faa8fb | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - p-Coumaroyl vitisin A 10V, Positive-QTOF | splash10-0k92-0409503600-4e074e9df4a6e0ed8f6c | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - p-Coumaroyl vitisin A 20V, Positive-QTOF | splash10-0f6t-0109100000-10c59d029b120640fcf3 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - p-Coumaroyl vitisin A 40V, Positive-QTOF | splash10-014j-0901000000-c5d91861d0a8912561a0 | 2021-09-23 | Wishart Lab | View Spectrum |
|
---|