Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 11:42:02 UTC |
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Updated at | 2022-09-12 11:42:02 UTC |
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NP-MRD ID | NP0328324 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,3as,5ar,5br,7ar,8s,9r,11ar,11br,13ar,13br)-9-hydroxy-5a,5b,8,11a-tetramethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a,8-dicarboxylic acid |
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Description | 3Alpha-Hydroxylup-20(29)-ene-23,28-dioic acid, also known as HLEDA, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (1r,3as,5ar,5br,7ar,8s,9r,11ar,11br,13ar,13br)-9-hydroxy-5a,5b,8,11a-tetramethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a,8-dicarboxylic acid is found in Schefflera heptaphylla. It was first documented in 2007 (PMID: 17357972). Based on a literature review a significant number of articles have been published on 3alpha-Hydroxylup-20(29)-ene-23,28-dioic acid (PMID: 36130844) (PMID: 36130843) (PMID: 36130842) (PMID: 20932756). |
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Structure | CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)([C@@H]5CC[C@@]34C)C(O)=O)[C@@H]12)C(O)=O InChI=1S/C30H46O5/c1-17(2)18-9-14-30(25(34)35)16-15-27(4)19(23(18)30)7-8-20-26(3)12-11-22(31)29(6,24(32)33)21(26)10-13-28(20,27)5/h18-23,31H,1,7-16H2,2-6H3,(H,32,33)(H,34,35)/t18-,19+,20+,21+,22+,23+,26+,27+,28+,29-,30-/m0/s1 |
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Synonyms | Value | Source |
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3a-Hydroxylup-20(29)-ene-23,28-dioate | Generator | 3a-Hydroxylup-20(29)-ene-23,28-dioic acid | Generator | 3alpha-Hydroxylup-20(29)-ene-23,28-dioate | Generator | 3Α-hydroxylup-20(29)-ene-23,28-dioate | Generator | 3Α-hydroxylup-20(29)-ene-23,28-dioic acid | Generator | HLEDA | MeSH | 3-Hydroxylup-20(29)en-23,28-dioic acid | MeSH |
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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 | (1R,2R,5S,8R,9R,10R,13R,14R,17R,18S,19R)-17-hydroxy-1,2,14,18-tetramethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-5,18-dicarboxylic acid |
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Traditional Name | (1R,2R,5S,8R,9R,10R,13R,14R,17R,18S,19R)-17-hydroxy-1,2,14,18-tetramethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-5,18-dicarboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)([C@@H]5CC[C@@]34C)C(O)=O)[C@@H]12)C(O)=O |
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InChI Identifier | InChI=1S/C30H46O5/c1-17(2)18-9-14-30(25(34)35)16-15-27(4)19(23(18)30)7-8-20-26(3)12-11-22(31)29(6,24(32)33)21(26)10-13-28(20,27)5/h18-23,31H,1,7-16H2,2-6H3,(H,32,33)(H,34,35)/t18-,19+,20+,21+,22+,23+,26+,27+,28+,29-,30-/m0/s1 |
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InChI Key | NSLGONDVJPFEEN-JOPFMIIHSA-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
- 18-hydroxysteroid
- 18-oxosteroid
- 15-hydroxysteroid
- Hydroxysteroid
- Oxosteroid
- Steroid
- Beta-hydroxy acid
- Hydroxy acid
- Dicarboxylic acid or derivatives
- Cyclic alcohol
- Secondary alcohol
- Carboxylic acid
- Carboxylic acid derivative
- Alcohol
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- 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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