Record Information |
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Version | 1.0 |
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Created at | 2022-09-08 20:44:47 UTC |
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Updated at | 2022-09-08 20:44:47 UTC |
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NP-MRD ID | NP0273637 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [(1r,2r,4ar,4bs,6as,10as,12ar)-6a-(hydroxymethyl)-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1,4a,4b,9,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2h-chrysen-1-yl]acetic acid |
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Description | 28-Hydroxy-2,3-secooleana-12-ene 2,3-dioic acid 3-methyl ester belongs to the class of organic compounds known as 16-oxosteroids. These are steroid derivatives carrying a C=O group at the 16-position of the steroid skeleton. [(1r,2r,4ar,4bs,6as,10as,12ar)-6a-(hydroxymethyl)-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1,4a,4b,9,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2h-chrysen-1-yl]acetic acid is found in Microtropis japonica. Based on a literature review very few articles have been published on 28-Hydroxy-2,3-secooleana-12-ene 2,3-dioic acid 3-methyl ester. |
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Structure | COC(=O)C(C)(C)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4CC(C)(C)CC[C@]4(CO)CC[C@@]23C)[C@@]1(C)CC(O)=O InChI=1S/C31H50O5/c1-26(2)13-15-31(19-32)16-14-29(6)20(21(31)17-26)9-10-23-28(5,18-24(33)34)22(11-12-30(23,29)7)27(3,4)25(35)36-8/h9,21-23,32H,10-19H2,1-8H3,(H,33,34)/t21-,22-,23+,28-,29+,30+,31+/m0/s1 |
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Synonyms | Value | Source |
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28-Hydroxy-2,3-secooleana-12-ene 2,3-dioate 3-methyl ester | Generator |
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Chemical Formula | C31H50O5 |
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Average Mass | 502.7360 Da |
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Monoisotopic Mass | 502.36582 Da |
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IUPAC Name | 2-[(1R,2R,4aR,4bS,6aS,10aS,12aR)-6a-(hydroxymethyl)-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1,4a,4b,9,9-pentamethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,12,12a-hexadecahydrochrysen-1-yl]acetic acid |
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Traditional Name | [(1R,2R,4aR,4bS,6aS,10aS,12aR)-6a-(hydroxymethyl)-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1,4a,4b,9,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]acetic acid |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)C(C)(C)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4CC(C)(C)CC[C@]4(CO)CC[C@@]23C)[C@@]1(C)CC(O)=O |
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InChI Identifier | InChI=1S/C31H50O5/c1-26(2)13-15-31(19-32)16-14-29(6)20(21(31)17-26)9-10-23-28(5,18-24(33)34)22(11-12-30(23,29)7)27(3,4)25(35)36-8/h9,21-23,32H,10-19H2,1-8H3,(H,33,34)/t21-,22-,23+,28-,29+,30+,31+/m0/s1 |
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InChI Key | QJNRMJMAICGBMV-KXYGFUHTSA-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 16-oxosteroids. These are steroid derivatives carrying a C=O group at the 16-position of the steroid skeleton. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Steroids and steroid derivatives |
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Sub Class | Oxosteroids |
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Direct Parent | 16-oxosteroids |
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Alternative Parents | |
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Substituents | - Diterpenoid
- Hydroxysteroid
- 16-oxosteroid
- 16-hydroxysteroid
- Dicarboxylic acid or derivatives
- Methyl ester
- Carboxylic acid ester
- Carboxylic acid
- Carboxylic acid derivative
- Carbonyl group
- Primary alcohol
- Organooxygen compound
- Alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic 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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