| Record Information |
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| Version | 2.0 |
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| Created at | 2022-05-31 16:35:27 UTC |
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| Updated at | 2022-05-31 16:35:27 UTC |
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| NP-MRD ID | NP0137831 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 1beta-Hydroxyeuscaphic acid |
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| Description | 1Beta-Hydroxyeuscaphic acid, also known as 1b-hydroxyeuscaphate, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 1beta-Hydroxyeuscaphic acid is found in Eriobotrya japonica and Sanguisorba officinalis. 1beta-Hydroxyeuscaphic acid was first documented in 2016 (PMID: 28901071). Based on a literature review a small amount of articles have been published on 1beta-Hydroxyeuscaphic acid (PMID: 30445715) (PMID: 28868863) (PMID: 26305695). |
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| Structure | [H][C@@]1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@]4([H])[C@@]3(C)CC[C@@]3([H])C(C)(C)[C@]([H])(O)[C@]([H])(O)[C@@]([H])(O)[C@]43C)[C@]2([H])[C@]1(C)O)C(O)=O InChI=1S/C30H48O6/c1-16-10-13-30(24(34)35)15-14-26(4)17(21(30)29(16,7)36)8-9-19-27(26,5)12-11-18-25(2,3)22(32)20(31)23(33)28(18,19)6/h8,16,18-23,31-33,36H,9-15H2,1-7H3,(H,34,35)/t16-,18+,19+,20+,21-,22-,23-,26-,27-,28+,29-,30+/m1/s1 |
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| Synonyms | | Value | Source |
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| 1b-Hydroxyeuscaphate | Generator | | 1b-Hydroxyeuscaphic acid | Generator | | 1beta-Hydroxyeuscaphate | Generator | | 1Β-hydroxyeuscaphate | Generator | | 1Β-hydroxyeuscaphic acid | Generator |
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| Chemical Formula | C30H48O6 |
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| Average Mass | 504.7080 Da |
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| Monoisotopic Mass | 504.34509 Da |
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| IUPAC Name | Not Available |
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| Traditional Name | Not Available |
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| CAS Registry Number | 120211-98-5 |
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| SMILES | [H][C@@]1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@]4([H])[C@@]3(C)CC[C@@]3([H])C(C)(C)[C@]([H])(O)[C@]([H])(O)[C@@]([H])(O)[C@]43C)[C@]2([H])[C@]1(C)O)C(O)=O |
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| InChI Identifier | InChI=1S/C30H48O6/c1-16-10-13-30(24(34)35)15-14-26(4)17(21(30)29(16,7)36)8-9-19-27(26,5)12-11-18-25(2,3)22(32)20(31)23(33)28(18,19)6/h8,16,18-23,31-33,36H,9-15H2,1-7H3,(H,34,35)/t16-,18+,19+,20+,21-,22-,23-,26-,27-,28+,29-,30+/m1/s1 |
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| InChI Key | VULLSLYDWNGNKZ-FYLGDIBQSA-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
- Cyclitol or derivatives
- Cyclic alcohol
- Tertiary alcohol
- Secondary alcohol
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Polyol
- Organic oxide
- Alcohol
- Organic oxygen compound
- Organooxygen compound
- Carbonyl group
- Hydrocarbon derivative
- 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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| General References | - Dai HN, Ma GX, Zhou JM, Zhong XQ, Zhou YL, Lv GR, Wang YQ, Yuan JQ, Xu XD: [Triterpenoids from roots of Rosa laevigata]. Zhongguo Zhong Yao Za Zhi. 2016 Jun;41(12):2267-2272. doi: 10.4268/cjcmm20161216. [PubMed:28901071 ]
- Wu C, Yao M, Li W, Cui B, Dong H, Ren Y, Yang C, Gan C: Simultaneous Determination and Pharmacokinetics Study of Six Triterpenes in Rat Plasma by UHPLC-MS/MS after Oral Administration of Sanguisorba officinalis L. Extract. Molecules. 2018 Nov 15;23(11). pii: molecules23112980. doi: 10.3390/molecules23112980. [PubMed:30445715 ]
- Li QJ, Nan Y, Qin JJ, Yang Y, Hao XJ, Yang XS: [Chemical constituents from medical and edible plants of Rosa roxburghii]. Zhongguo Zhong Yao Za Zhi. 2016 Feb;41(3):451-455. doi: 10.4268/cjcmm20160316. [PubMed:28868863 ]
- Ono M, Yasuda S, Nishi K, Yamamoto K, Fuchizaki S, Higuchi S, Komatsu H, Okawa M, Kinjo J, Yoshimitsu H, Nohara T: Two new triterpenoids from the seeds of blackberry (Rubus fructicosus). Nat Prod Res. 2016;30(8):904-11. doi: 10.1080/14786419.2015.1076820. Epub 2015 Aug 25. [PubMed:26305695 ]
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