Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-11 17:29:11 UTC |
---|
Update Date | 2022-03-07 02:52:05 UTC |
---|
HMDB ID | HMDB0029250 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | Pigment A aglycone |
---|
Description | Pigment A aglycone belongs to the class of organic compounds known as 3'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C3' atom of the flavonoid backbone. Based on a literature review a significant number of articles have been published on Pigment A aglycone. |
---|
Structure | COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C3C(OC(=CC3=C1O)C1=CC=C(O)C=C1)=CC(O)=C2 InChI=1S/C25H18O8/c1-30-20-7-13(8-21(31-2)24(20)29)25-23(28)16-11-17(12-3-5-14(26)6-4-12)32-18-9-15(27)10-19(33-25)22(16)18/h3-11H,1-2H3,(H3-,26,27,28,29)/p+1 |
---|
Synonyms | Value | Source |
---|
Malvidin 4-vinylphenol | HMDB |
|
---|
Chemical Formula | C25H19O8 |
---|
Average Molecular Weight | 447.4136 |
---|
Monoisotopic Molecular Weight | 447.107992584 |
---|
IUPAC Name | 4,11-dihydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxyphenyl)-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium |
---|
Traditional Name | 4,11-dihydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxyphenyl)-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium |
---|
CAS Registry Number | Not Available |
---|
SMILES | COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C3C(OC(=CC3=C1O)C1=CC=C(O)C=C1)=CC(O)=C2 |
---|
InChI Identifier | InChI=1S/C25H18O8/c1-30-20-7-13(8-21(31-2)24(20)29)25-23(28)16-11-17(12-3-5-14(26)6-4-12)32-18-9-15(27)10-19(33-25)22(16)18/h3-11H,1-2H3,(H3-,26,27,28,29)/p+1 |
---|
InChI Key | PDRWPABNSNPHHW-UHFFFAOYSA-O |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as 3'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C3' atom of the flavonoid backbone. |
---|
Kingdom | Organic compounds |
---|
Super Class | Phenylpropanoids and polyketides |
---|
Class | Flavonoids |
---|
Sub Class | O-methylated flavonoids |
---|
Direct Parent | 3'-O-methylated flavonoids |
---|
Alternative Parents | |
---|
Substituents | - 3p-methoxyflavonoid-skeleton
- Hydroxyflavonoid
- 4'-hydroxyflavonoid
- 3-hydroxyflavonoid
- M-dimethoxybenzene
- Dimethoxybenzene
- 1-benzopyran
- Methoxyphenol
- Benzopyran
- Phenoxy compound
- Methoxybenzene
- Phenol ether
- Anisole
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Alkyl aryl ether
- Benzenoid
- Monocyclic benzene moiety
- Heteroaromatic compound
- Oxacycle
- Organoheterocyclic compound
- Ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organic cation
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic heteropolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
---|
Pigment A aglycone,1TMS,isomer #1 | COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O[Si](C)(C)C | 4421.0 | Semi standard non polar | 33892256 | Pigment A aglycone,1TMS,isomer #2 | COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[Si](C)(C)C)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O | 4495.4 | Semi standard non polar | 33892256 | Pigment A aglycone,1TMS,isomer #3 | COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O4)=CC(OC)=C1O | 4560.4 | Semi standard non polar | 33892256 | Pigment A aglycone,1TMS,isomer #4 | COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O | 4586.2 | Semi standard non polar | 33892256 | Pigment A aglycone,2TMS,isomer #1 | COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O[Si](C)(C)C | 4326.9 | Semi standard non polar | 33892256 | Pigment A aglycone,2TMS,isomer #2 | COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[Si](C)(C)C)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O[Si](C)(C)C | 4306.0 | Semi standard non polar | 33892256 | Pigment A aglycone,2TMS,isomer #3 | COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O4)=CC(OC)=C1O[Si](C)(C)C | 4287.9 | Semi standard non polar | 33892256 | Pigment A aglycone,2TMS,isomer #4 | COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[Si](C)(C)C)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O | 4373.5 | Semi standard non polar | 33892256 | Pigment A aglycone,2TMS,isomer #5 | COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[Si](C)(C)C)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O4)=CC(OC)=C1O | 4315.0 | Semi standard non polar | 33892256 | Pigment A aglycone,2TMS,isomer #6 | COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O4)=CC(OC)=C1O | 4413.4 | Semi standard non polar | 33892256 | Pigment A aglycone,3TMS,isomer #1 | COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[Si](C)(C)C)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O[Si](C)(C)C | 4181.0 | Semi standard non polar | 33892256 | Pigment A aglycone,3TMS,isomer #2 | COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O4)=CC(OC)=C1O[Si](C)(C)C | 4237.9 | Semi standard non polar | 33892256 | Pigment A aglycone,3TMS,isomer #3 | COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[Si](C)(C)C)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O4)=CC(OC)=C1O[Si](C)(C)C | 4163.1 | Semi standard non polar | 33892256 | Pigment A aglycone,3TMS,isomer #4 | COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[Si](C)(C)C)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O4)=CC(OC)=C1O | 4262.7 | Semi standard non polar | 33892256 | Pigment A aglycone,4TMS,isomer #1 | COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[Si](C)(C)C)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O4)=CC(OC)=C1O[Si](C)(C)C | 4180.0 | Semi standard non polar | 33892256 | Pigment A aglycone,1TBDMS,isomer #1 | COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O[Si](C)(C)C(C)(C)C | 4721.4 | Semi standard non polar | 33892256 | Pigment A aglycone,1TBDMS,isomer #2 | COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[Si](C)(C)C(C)(C)C)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O | 4797.4 | Semi standard non polar | 33892256 | Pigment A aglycone,1TBDMS,isomer #3 | COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O)C=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)O4)=CC(OC)=C1O | 4821.0 | Semi standard non polar | 33892256 | Pigment A aglycone,1TBDMS,isomer #4 | COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC4=C3C(=C2O)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O | 4835.2 | Semi standard non polar | 33892256 | Pigment A aglycone,2TBDMS,isomer #1 | COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC4=C3C(=C2O)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O[Si](C)(C)C(C)(C)C | 4878.0 | Semi standard non polar | 33892256 | Pigment A aglycone,2TBDMS,isomer #2 | COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[Si](C)(C)C(C)(C)C)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O[Si](C)(C)C(C)(C)C | 4859.3 | Semi standard non polar | 33892256 | Pigment A aglycone,2TBDMS,isomer #3 | COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O)C=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)O4)=CC(OC)=C1O[Si](C)(C)C(C)(C)C | 4861.6 | Semi standard non polar | 33892256 | Pigment A aglycone,2TBDMS,isomer #4 | COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC4=C3C(=C2O[Si](C)(C)C(C)(C)C)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O | 4929.5 | Semi standard non polar | 33892256 | Pigment A aglycone,2TBDMS,isomer #5 | COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[Si](C)(C)C(C)(C)C)C=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)O4)=CC(OC)=C1O | 4898.4 | Semi standard non polar | 33892256 | Pigment A aglycone,2TBDMS,isomer #6 | COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC4=C3C(=C2O)C=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)O4)=CC(OC)=C1O | 4946.3 | Semi standard non polar | 33892256 | Pigment A aglycone,3TBDMS,isomer #1 | COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC4=C3C(=C2O[Si](C)(C)C(C)(C)C)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O[Si](C)(C)C(C)(C)C | 4945.7 | Semi standard non polar | 33892256 | Pigment A aglycone,3TBDMS,isomer #2 | COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC4=C3C(=C2O)C=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)O4)=CC(OC)=C1O[Si](C)(C)C(C)(C)C | 5003.8 | Semi standard non polar | 33892256 | Pigment A aglycone,3TBDMS,isomer #3 | COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[Si](C)(C)C(C)(C)C)C=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)O4)=CC(OC)=C1O[Si](C)(C)C(C)(C)C | 4936.4 | Semi standard non polar | 33892256 | Pigment A aglycone,3TBDMS,isomer #4 | COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC4=C3C(=C2O[Si](C)(C)C(C)(C)C)C=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)O4)=CC(OC)=C1O | 5037.4 | Semi standard non polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - Pigment A aglycone GC-MS (Non-derivatized) - 70eV, Positive | splash10-014j-0100900000-2de46ed3413f96eaae5b | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Pigment A aglycone GC-MS (3 TMS) - 70eV, Positive | splash10-0002-3400189000-7142d1be0e62cd2e2028 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Pigment A aglycone 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 - Pigment A aglycone 10V, Positive-QTOF | splash10-0002-0000900000-dfee557a2e7f6e674bb2 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pigment A aglycone 20V, Positive-QTOF | splash10-0005-0000900000-03b7fa91e4a697bc94cd | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pigment A aglycone 40V, Positive-QTOF | splash10-0udi-1034900000-0f5e7b15f4076a6f45be | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pigment A aglycone 10V, Negative-QTOF | splash10-0002-0000900000-392e47a35869468f4e6b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pigment A aglycone 20V, Negative-QTOF | splash10-0002-0000900000-42d1fb15eb6edbdee5ff | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pigment A aglycone 40V, Negative-QTOF | splash10-0pka-4006900000-326cb6b9c4bd11b37c46 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pigment A aglycone 10V, Positive-QTOF | splash10-0002-0000900000-8d55cff30b9c0d22f376 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pigment A aglycone 20V, Positive-QTOF | splash10-0002-0001900000-d036242f83c7c736dd67 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pigment A aglycone 40V, Positive-QTOF | splash10-014i-0076900000-c2348c98829fd5b33948 | 2021-09-22 | Wishart Lab | View Spectrum |
|
---|