Record Information |
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Version | 1.0 |
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Created at | 2022-09-11 03:37:30 UTC |
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Updated at | 2022-09-11 03:37:31 UTC |
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NP-MRD ID | NP0309194 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (3s,6r,7r,8s,11r,12s,15r,16r,19r,20s,21r)-19-hydroxy-8-(4-hydroxybenzoyloxy)-20-(hydroxymethyl)-3,7,11,16,20-pentamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-ene-7-carboxylic acid |
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Description | (3S,6R,7R,8S,11R,12S,15R,16R,19R,20S,21R)-19-hydroxy-8-(4-hydroxybenzoyloxy)-20-(hydroxymethyl)-3,7,11,16,20-pentamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]Tricos-1(23)-ene-7-carboxylic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (3s,6r,7r,8s,11r,12s,15r,16r,19r,20s,21r)-19-hydroxy-8-(4-hydroxybenzoyloxy)-20-(hydroxymethyl)-3,7,11,16,20-pentamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-ene-7-carboxylic acid is found in Palhinhaea cernua. Based on a literature review very few articles have been published on (3S,6R,7R,8S,11R,12S,15R,16R,19R,20S,21R)-19-hydroxy-8-(4-hydroxybenzoyloxy)-20-(hydroxymethyl)-3,7,11,16,20-pentamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]Tricos-1(23)-ene-7-carboxylic acid. |
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Structure | C[C@@]12CC[C@@H]3[C@](C)(CC[C@H](OC(=O)C4=CC=C(O)C=C4)[C@]3(C)C(O)=O)[C@H]1CC[C@@H]1C(C2)=CC[C@H]2[C@@](C)(CO)[C@H](O)CC[C@]12C InChI=1S/C37H52O7/c1-33-17-14-28-35(3,19-16-30(37(28,5)32(42)43)44-31(41)22-6-9-24(39)10-7-22)26(33)13-11-25-23(20-33)8-12-27-34(25,2)18-15-29(40)36(27,4)21-38/h6-10,25-30,38-40H,11-21H2,1-5H3,(H,42,43)/t25-,26+,27-,28-,29-,30+,33+,34-,35-,36-,37-/m1/s1 |
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Synonyms | Value | Source |
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(3S,6R,7R,8S,11R,12S,15R,16R,19R,20S,21R)-19-Hydroxy-8-(4-hydroxybenzoyloxy)-20-(hydroxymethyl)-3,7,11,16,20-pentamethylpentacyclo[13.8.0.0,.0,.0,]tricos-1(23)-ene-7-carboxylate | Generator |
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Chemical Formula | C37H52O7 |
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Average Mass | 608.8160 Da |
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Monoisotopic Mass | 608.37130 Da |
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IUPAC Name | (3S,6R,7R,8S,11R,12S,15R,16R,19R,20S,21R)-19-hydroxy-8-(4-hydroxybenzoyloxy)-20-(hydroxymethyl)-3,7,11,16,20-pentamethylpentacyclo[13.8.0.0^{3,12}.0^{6,11}.0^{16,21}]tricos-1(23)-ene-7-carboxylic acid |
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Traditional Name | (3S,6R,7R,8S,11R,12S,15R,16R,19R,20S,21R)-19-hydroxy-8-(4-hydroxybenzoyloxy)-20-(hydroxymethyl)-3,7,11,16,20-pentamethylpentacyclo[13.8.0.0^{3,12}.0^{6,11}.0^{16,21}]tricos-1(23)-ene-7-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | C[C@@]12CC[C@@H]3[C@](C)(CC[C@H](OC(=O)C4=CC=C(O)C=C4)[C@]3(C)C(O)=O)[C@H]1CC[C@@H]1C(C2)=CC[C@H]2[C@@](C)(CO)[C@H](O)CC[C@]12C |
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InChI Identifier | InChI=1S/C37H52O7/c1-33-17-14-28-35(3,19-16-30(37(28,5)32(42)43)44-31(41)22-6-9-24(39)10-7-22)26(33)13-11-25-23(20-33)8-12-27-34(25,2)18-15-29(40)36(27,4)21-38/h6-10,25-30,38-40H,11-21H2,1-5H3,(H,42,43)/t25-,26+,27-,28-,29-,30+,33+,34-,35-,36-,37-/m1/s1 |
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InChI Key | CMBKJSYUCWJEIW-XVGUQKJDSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Triterpenoids |
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Direct Parent | Triterpenoids |
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Alternative Parents | |
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Substituents | - Triterpenoid
- P-hydroxybenzoic acid alkyl ester
- P-hydroxybenzoic acid ester
- Benzoate ester
- Benzoic acid or derivatives
- Benzoyl
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Dicarboxylic acid or derivatives
- Cyclic alcohol
- Secondary alcohol
- Carboxylic acid ester
- Carboxylic acid derivative
- Carboxylic acid
- Alcohol
- Organooxygen compound
- Carbonyl group
- Primary alcohol
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic compounds |
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External Descriptors | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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