| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-09 19:34:14 UTC |
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| Updated at | 2022-09-09 19:34:14 UTC |
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| NP-MRD ID | NP0289398 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1s,3s,4s,6s,10r,11r,14s,16r,19r,20s,21r)-3,14-dihydroxy-4-(hydroxymethyl)-4,11,15,15,19,20-hexamethyl-22-oxahexacyclo[19.2.1.0¹,⁶.0⁷,²⁰.0¹⁰,¹⁹.0¹¹,¹⁶]tetracos-7-en-23-one |
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| Description | 144425-17-2 Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (1s,3s,4s,6s,10r,11r,14s,16r,19r,20s,21r)-3,14-dihydroxy-4-(hydroxymethyl)-4,11,15,15,19,20-hexamethyl-22-oxahexacyclo[19.2.1.0¹,⁶.0⁷,²⁰.0¹⁰,¹⁹.0¹¹,¹⁶]tetracos-7-en-23-one is found in Echinopsis lageniformis. Based on a literature review very few articles have been published on 144425-17-2. |
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| Structure | C[C@@]1(CO)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)[C@H]3C[C@]2(C[C@@H]1O)C(=O)O3 InChI=1S/C30H46O5/c1-25(2)19-9-12-28(5)20(27(19,4)11-10-21(25)32)8-7-17-18-13-26(3,16-31)22(33)14-30(18)15-23(29(17,28)6)35-24(30)34/h7,18-23,31-33H,8-16H2,1-6H3/t18-,19-,20+,21-,22-,23+,26-,27-,28+,29-,30-/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C30H46O5 |
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| Average Mass | 486.6930 Da |
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| Monoisotopic Mass | 486.33452 Da |
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| IUPAC Name | (1S,3S,4S,6S,10R,11R,14S,16R,19R,20S,21R)-3,14-dihydroxy-4-(hydroxymethyl)-4,11,15,15,19,20-hexamethyl-22-oxahexacyclo[19.2.1.0^{1,6}.0^{7,20}.0^{10,19}.0^{11,16}]tetracos-7-en-23-one |
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| Traditional Name | (1S,3S,4S,6S,10R,11R,14S,16R,19R,20S,21R)-3,14-dihydroxy-4-(hydroxymethyl)-4,11,15,15,19,20-hexamethyl-22-oxahexacyclo[19.2.1.0^{1,6}.0^{7,20}.0^{10,19}.0^{11,16}]tetracos-7-en-23-one |
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| CAS Registry Number | Not Available |
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| SMILES | C[C@@]1(CO)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)[C@H]3C[C@]2(C[C@@H]1O)C(=O)O3 |
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| InChI Identifier | InChI=1S/C30H46O5/c1-25(2)19-9-12-28(5)20(27(19,4)11-10-21(25)32)8-7-17-18-13-26(3,16-31)22(33)14-30(18)15-23(29(17,28)6)35-24(30)34/h7,18-23,31-33H,8-16H2,1-6H3/t18-,19-,20+,21-,22-,23+,26-,27-,28+,29-,30-/m0/s1 |
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| InChI Key | MINFCKXAWKNBAP-ZOZHIQKYSA-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
- Caprolactone
- Oxepane
- Gamma butyrolactone
- Cyclic alcohol
- Tetrahydrofuran
- Carboxylic acid ester
- Lactone
- Secondary alcohol
- Oxacycle
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organoheterocyclic compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Carbonyl group
- Primary alcohol
- Organic oxygen compound
- Aliphatic heteropolycyclic compound
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| Molecular Framework | Aliphatic heteropolycyclic 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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