Record Information |
---|
Version | 1.0 |
---|
Created at | 2021-06-20 18:18:36 UTC |
---|
Updated at | 2021-06-30 00:05:10 UTC |
---|
NP-MRD ID | NP0034637 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | clinopodic acid I |
---|
Provided By | JEOL Database![JEOL Logo](/attributions/jeol_logo.png) |
---|
Description | (2R)-2-[(2S,3S)-4-[(2R)-2-carboxy-2-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}ethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. clinopodic acid I is found in Clinopodium chinense and Clinopodium chinense var. parviflorum. It was first documented in 2009 (Murata, T., et al.). Based on a literature review very few articles have been published on (2R)-2-[(2S,3S)-4-[(2R)-2-carboxy-2-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}ethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid. |
---|
Structure | [H]OC(=O)[C@]([H])(OC(=O)C(\[H])=C(/[H])C1=C([H])C([H])=C(O[H])C(O[H])=C1[H])C([H])([H])C1=C2C(O[C@]([H])(C3=C([H])C(O[H])=C(O[H])C([H])=C3[H])[C@@]2([H])C(=O)O[C@@]([H])(C(=O)O[H])C([H])([H])C2=C([H])C([H])=C(O[H])C(O[H])=C2[H])=C(O[H])C([H])=C1[H] InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)3-10-29(44)50-28(35(47)48)15-18-4-9-23(40)33-30(18)31(32(52-33)19-5-8-22(39)26(43)14-19)36(49)51-27(34(45)46)13-17-2-7-21(38)25(42)12-17/h1-12,14,27-28,31-32,37-43H,13,15H2,(H,45,46)(H,47,48)/b10-3+/t27-,28-,31+,32-/m1/s1 |
---|
Synonyms | Value | Source |
---|
(2R)-2-[(2S,3S)-4-[(2R)-2-Carboxy-2-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}ethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyloxy]-3-(3,4-dihydroxyphenyl)propanoate | Generator |
|
---|
Chemical Formula | C36H30O16 |
---|
Average Mass | 718.6200 Da |
---|
Monoisotopic Mass | 718.15338 Da |
---|
IUPAC Name | (2R)-3-[(2S,3S)-3-{[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanoic acid |
---|
Traditional Name | clinopodic acid I |
---|
CAS Registry Number | Not Available |
---|
SMILES | [H]OC(=O)[C@]([H])(OC(=O)C(\[H])=C(/[H])C1=C([H])C([H])=C(O[H])C(O[H])=C1[H])C([H])([H])C1=C2C(O[C@]([H])(C3=C([H])C(O[H])=C(O[H])C([H])=C3[H])[C@@]2([H])C(=O)O[C@@]([H])(C(=O)O[H])C([H])([H])C2=C([H])C([H])=C(O[H])C(O[H])=C2[H])=C(O[H])C([H])=C1[H] |
---|
InChI Identifier | InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)3-10-29(44)50-28(35(47)48)15-18-4-9-23(40)33-30(18)31(32(52-33)19-5-8-22(39)26(43)14-19)36(49)51-27(34(45)46)13-17-2-7-21(38)25(42)12-17/h1-12,14,27-28,31-32,37-43H,13,15H2,(H,45,46)(H,47,48)/b10-3+/t27-,28-,31+,32-/m1/s1 |
---|
InChI Key | ABOFMZGCFQOHLN-BPEDTOSASA-N |
---|
Experimental Spectra |
---|
|
| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
---|
1D NMR | 13C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
---|
|
| Not Available | Chemical Shift Submissions |
---|
|
| Not Available | Species |
---|
Species of Origin | |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. |
---|
Kingdom | Organic compounds |
---|
Super Class | Phenylpropanoids and polyketides |
---|
Class | 2-arylbenzofuran flavonoids |
---|
Sub Class | Not Available |
---|
Direct Parent | 2-arylbenzofuran flavonoids |
---|
Alternative Parents | |
---|
Substituents | - 2-arylbenzofuran flavonoid
- Tetracarboxylic acid or derivatives
- Cinnamic acid or derivatives
- Coumaric acid or derivatives
- Hydroxycinnamic acid or derivatives
- Cinnamic acid ester
- 3-phenylpropanoic-acid
- Coumaran
- Catechol
- Styrene
- Alkyl aryl ether
- 1-hydroxy-4-unsubstituted benzenoid
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- Fatty acid ester
- Fatty acyl
- Benzenoid
- Monocyclic benzene moiety
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Ether
- Carboxylic acid
- Organoheterocyclic compound
- Carboxylic acid derivative
- Oxacycle
- Organooxygen compound
- Organic oxide
- Carbonyl group
- Hydrocarbon derivative
- Organic oxygen compound
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic heteropolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental 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 |
|
---|
Predicted Properties | |
---|