Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-07 13:30:47 UTC |
---|
Updated at | 2022-09-07 13:30:47 UTC |
---|
NP-MRD ID | NP0250626 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | (5z)-2-[(2r,3r,3ar,6s,9br)-2-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-1h,2h,3h,4h,7h,8h-cyclopenta[a]naphthalen-3-yl]-7-hydroxy-6-methylhept-5-enoic acid |
---|
Description | 3-O-Acetyldehydroeburicoic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. It was first documented in 2022 (PMID: 36088582). Based on a literature review a significant number of articles have been published on 3-O-Acetyldehydroeburicoic acid (PMID: 36088581) (PMID: 36088537) (PMID: 36088517) (PMID: 36088515). |
---|
Structure | COC(=O)CC[C@@]1(C)C(CC=C2C1=CC[C@]1(C)[C@@H](C(CC\C=C(\C)CO)C(O)=O)[C@H](O)C[C@@]21C)C(C)=C InChI=1S/C31H46O6/c1-19(2)22-11-12-24-23(29(22,4)15-14-26(34)37-7)13-16-30(5)27(25(33)17-31(24,30)6)21(28(35)36)10-8-9-20(3)18-32/h9,12-13,21-22,25,27,32-33H,1,8,10-11,14-18H2,2-7H3,(H,35,36)/b20-9-/t21?,22?,25-,27+,29+,30-,31+/m1/s1 |
---|
Synonyms | Value | Source |
---|
3-O-Acetyldehydroeburicoate | Generator |
|
---|
Chemical Formula | C31H46O6 |
---|
Average Mass | 514.7030 Da |
---|
Monoisotopic Mass | 514.32944 Da |
---|
IUPAC Name | Not Available |
---|
Traditional Name | Not Available |
---|
CAS Registry Number | Not Available |
---|
SMILES | COC(=O)CC[C@@]1(C)C(CC=C2C1=CC[C@]1(C)[C@@H](C(CC\C=C(\C)CO)C(O)=O)[C@H](O)C[C@@]21C)C(C)=C |
---|
InChI Identifier | InChI=1S/C31H46O6/c1-19(2)22-11-12-24-23(29(22,4)15-14-26(34)37-7)13-16-30(5)27(25(33)17-31(24,30)6)21(28(35)36)10-8-9-20(3)18-32/h9,12-13,21-22,25,27,32-33H,1,8,10-11,14-18H2,2-7H3,(H,35,36)/b20-9-/t21?,22?,25-,27+,29+,30-,31+/m1/s1 |
---|
InChI Key | OPDCNCKCFNXEMG-BOCBPPTNSA-N |
---|
Experimental Spectra |
---|
|
| Not Available | Predicted Spectra |
---|
|
| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
---|
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 |
---|
|
| Not Available | Species |
---|
Species of Origin | Not Available |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Triterpenoids |
---|
Direct Parent | Triterpenoids |
---|
Alternative Parents | |
---|
Substituents | - Triterpenoid
- Medium-chain hydroxy acid
- Medium-chain fatty acid
- Branched fatty acid
- Methyl-branched fatty acid
- Fatty acid ester
- Hydroxy fatty acid
- Fatty acyl
- Unsaturated fatty acid
- Dicarboxylic acid or derivatives
- Cyclic alcohol
- Methyl ester
- Carboxylic acid ester
- Secondary alcohol
- Carboxylic acid derivative
- Carboxylic acid
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Carbonyl group
- Organic oxygen compound
- Primary alcohol
- Organooxygen compound
- Aliphatic homopolycyclic compound
|
---|
Molecular Framework | Aliphatic homopolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Predicted Properties | |
---|
General References | - Li F, Liu H, Zhang D, Ma Y, Zhu B: Metabolic plasticity and regulation of T cell exhaustion. Immunology. 2022 Sep 11. doi: 10.1111/imm.13575. [PubMed:36088582 ]
- Venema A, Peeks F, Rossi A, Jager EA, Derks TGJ: Towards values-based healthcare for inherited metabolic disorders: An overview of current practices for persons with liver glycogen storage disease and fatty acid oxidation disorders. J Inherit Metab Dis. 2022 Sep 11. doi: 10.1002/jimd.12555. [PubMed:36088581 ]
- Peters TMA, Merx J, Kooijman PC, Noga M, de Boer S, van Gemert LA, Salden G, Engelke UFH, Lefeber DJ, van Outersterp RE, Berden G, Boltje TJ, Artuch R, Pias-Peleteiro L, Garcia-Cazorla A, Baric I, Thony B, Oomens J, Martens J, Wevers RA, Verbeek MM, Coene KLM, Willemsen MAAP: Novel cerebrospinal fluid biomarkers of glucose transporter type 1 deficiency syndrome: Implications beyond the brain's energy deficit. J Inherit Metab Dis. 2023 Jan;46(1):66-75. doi: 10.1002/jimd.12554. Epub 2022 Oct 17. [PubMed:36088537 ]
- Mendoza-Avendano C, Ovando-Chacon SL, Lujan-Hidalgo MC, Meza-Gordillo R, Ruiz-Cabrera MA, Grajales-Lagunes A, Gutierrez-Miceli FA, Abud-Archila M: Volatile Compounds in Tofu Obtained by Soy Milk Fermentation with Lactobacillus plantarum BAL-03-ITTG and Lactobacillus fermentum BAL-21-ITTG. Curr Microbiol. 2022 Sep 10;79(10):317. doi: 10.1007/s00284-022-03014-0. [PubMed:36088517 ]
- Prasanna Kumar B, Trimurtulu N, Vijaya Gopal A, Nagaraju Y: Impact of Culturable Endophytic Bacteria on Soil Aggregate Formation and Peanut (Arachis hypogaea L.) Growth and Yield Under Drought Conditions. Curr Microbiol. 2022 Sep 10;79(10):308. doi: 10.1007/s00284-022-03000-6. [PubMed:36088515 ]
- LOTUS database [Link]
|
---|