Record Information |
---|
Version | 1.0 |
---|
Created at | 2021-06-20 22:09:05 UTC |
---|
Updated at | 2021-06-30 00:13:23 UTC |
---|
NP-MRD ID | NP0039833 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | agallochaol L |
---|
Provided By | JEOL Database |
---|
Description | Agallochaol L belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. agallochaol L is found in Excoecaria agallocha L. It was first documented in 2010 (PMID: 20822783). Based on a literature review very few articles have been published on Agallochaol L (PMID: 32643405). |
---|
Structure | [H]OC(=O)C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]23C([H])=C(C([H])([H])OC(=O)C(\[H])=C(/[H])C4=C([H])C([H])=C(O[H])C(O[H])=C4[H])[C@@]([H])(C2([H])[H])C([H])([H])C([H])([H])[C@@]13[H] InChI=1S/C29H36O6/c1-18(2)22-10-13-29-15-20(6-8-25(29)28(22,3)12-11-26(32)33)21(16-29)17-35-27(34)9-5-19-4-7-23(30)24(31)14-19/h4-5,7,9,14,16,20,22,25,30-31H,1,6,8,10-13,15,17H2,2-3H3,(H,32,33)/b9-5+/t20-,22-,25+,28-,29+/m1/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C29H36O6 |
---|
Average Mass | 480.6010 Da |
---|
Monoisotopic Mass | 480.25119 Da |
---|
IUPAC Name | 3-[(1S,4R,5R,6S,9R)-10-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-5-methyl-4-(prop-1-en-2-yl)tricyclo[7.2.1.0^{1,6}]dodec-10-en-5-yl]propanoic acid |
---|
Traditional Name | 3-[(1S,4R,5R,6S,9R)-10-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-5-methyl-4-(prop-1-en-2-yl)tricyclo[7.2.1.0^{1,6}]dodec-10-en-5-yl]propanoic acid |
---|
CAS Registry Number | Not Available |
---|
SMILES | [H]OC(=O)C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]23C([H])=C(C([H])([H])OC(=O)C(\[H])=C(/[H])C4=C([H])C([H])=C(O[H])C(O[H])=C4[H])[C@@]([H])(C2([H])[H])C([H])([H])C([H])([H])[C@@]13[H] |
---|
InChI Identifier | InChI=1S/C29H36O6/c1-18(2)22-10-13-29-15-20(6-8-25(29)28(22,3)12-11-26(32)33)21(16-29)17-35-27(34)9-5-19-4-7-23(30)24(31)14-19/h4-5,7,9,14,16,20,22,25,30-31H,1,6,8,10-13,15,17H2,2-3H3,(H,32,33)/b9-5+/t20-,22-,25+,28-,29+/m1/s1 |
---|
InChI Key | YZEJXJROUNCTFO-HSTQBSRGSA-N |
---|
Experimental Spectra |
---|
|
| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View | true1D NMR | 13C NMR Spectrum (1D, 500 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | true
| Predicted Spectra |
---|
|
| Not Available | Chemical Shift Submissions |
---|
|
| Not Available | Species |
---|
Species of Origin | Species Name | Source | Reference |
---|
Excoecaria agallocha | JEOL database | - Li, Y., et al, Phytochem. 71, 2124 (2010)
|
|
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. |
---|
Kingdom | Organic compounds |
---|
Super Class | Phenylpropanoids and polyketides |
---|
Class | Cinnamic acids and derivatives |
---|
Sub Class | Hydroxycinnamic acids and derivatives |
---|
Direct Parent | Coumaric acids and derivatives |
---|
Alternative Parents | |
---|
Substituents | - Coumaric acid or derivatives
- Cinnamic acid ester
- Carbocyclic fatty acid
- Styrene
- Catechol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Fatty acid ester
- Phenol
- Hydroxy fatty acid
- Monocyclic benzene moiety
- Fatty acyl
- Benzenoid
- Dicarboxylic acid or derivatives
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Carboxylic acid derivative
- Carboxylic acid
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- Aromatic homopolycyclic compound
|
---|
Molecular Framework | Aromatic homopolycyclic 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 | |
---|