Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-05-31 16:46:32 UTC |
---|
Updated at | 2022-05-31 16:46:33 UTC |
---|
NP-MRD ID | NP0138096 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 22-Hydroxy-3-oxoolean-12-en-29-oic acid |
---|
Description | 22-Hydroxy-3-oxoolean-12-en-29-oic 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: 35633614). Based on a literature review a significant number of articles have been published on 22-Hydroxy-3-oxoolean-12-en-29-oic acid (PMID: 35633556) (PMID: 35633602) (PMID: 35633552) (PMID: 35633551). |
---|
Structure | [H]C1(O)CC(C)(C[C@]2([H])C3=CC[C@]4([H])[C@@]5(C)CCC(=O)C(C)(C)C5([H])CC[C@@]4(C)[C@]3(C)CC[C@@]12C)C(O)=O InChI=1S/C30H46O4/c1-25(2)20-10-13-30(7)21(28(20,5)12-11-22(25)31)9-8-18-19-16-26(3,24(33)34)17-23(32)27(19,4)14-15-29(18,30)6/h8,19-21,23,32H,9-17H2,1-7H3,(H,33,34)/t19-,20?,21-,23?,26?,27-,28+,29-,30-/m1/s1 |
---|
Synonyms | Value | Source |
---|
22-Hydroxy-3-oxoolean-12-en-29-Oate | Generator |
|
---|
Chemical Formula | C30H46O4 |
---|
Average Mass | 470.6940 Da |
---|
Monoisotopic Mass | 470.33961 Da |
---|
IUPAC Name | Not Available |
---|
Traditional Name | Not Available |
---|
CAS Registry Number | 144629-84-5 |
---|
SMILES | [H]C1(O)CC(C)(C[C@]2([H])C3=CC[C@]4([H])[C@@]5(C)CCC(=O)C(C)(C)C5([H])CC[C@@]4(C)[C@]3(C)CC[C@@]12C)C(O)=O |
---|
InChI Identifier | InChI=1S/C30H46O4/c1-25(2)20-10-13-30(7)21(28(20,5)12-11-22(25)31)9-8-18-19-16-26(3,24(33)34)17-23(32)27(19,4)14-15-29(18,30)6/h8,19-21,23,32H,9-17H2,1-7H3,(H,33,34)/t19-,20?,21-,23?,26?,27-,28+,29-,30-/m1/s1 |
---|
InChI Key | RUJQEBHXYLCSKV-RKBHPYEFSA-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
- Cyclic alcohol
- Cyclic ketone
- Secondary alcohol
- Ketone
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- 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 | - Al-Zubaidy NA, Sahib HB: The Antiangiogenic Activity of Flaxseed Oil Alone and Combination with Mefenamic Acid in Vivo and in Vitro Assay. Asian Pac J Cancer Prev. 2022 May 1;23(5):1711-1717. doi: 10.31557/APJCP.2022.23.5.1711. [PubMed:35633556 ]
- Liu J, Chen J, Xu B, Lin L, Liu S, Ma X, Liu J: 3,4,5-O-tricaffeoylquinic acid with anti-radiation activity suppresses LPS-induced NLRP3 inflammasome activation via autophagy in THP-1 macrophages. Mol Immunol. 2022 May 25;147:187-198. doi: 10.1016/j.molimm.2022.05.011. [PubMed:35633614 ]
- Awaad A, Elkady EF, El-Mahdy SM: Time-dependent biodistribution profiles and reaction of polyethylene glycol-coated iron oxide nanoclusters in the spleen after intravenous injection in the mice. Acta Histochem. 2022 May 25;124(5):151907. doi: 10.1016/j.acthis.2022.151907. [PubMed:35633602 ]
- Wiriyaukaradecha K, Nimsanor S, Tantirukdham N, Tongsom J, Bunyoo C, Soonklang K, Sritana N, Auewarakul C: Study of CALR, MPL, and c-kit Gene Mutations in Thai Patients with JAK2 V617F Negative Myeloproliferative Neoplasms. Asian Pac J Cancer Prev. 2022 May 1;23(5):1671-1678. doi: 10.31557/APJCP.2022.23.5.1671. [PubMed:35633552 ]
- Rahimian L, Kalantari Khandani B, Nemati M, Hoseini-Shahrestanak S, Aminizadeh N, Jafarzadeh A: Reduced Expression of Natural Killer Cell-Related Activating Receptors by Peripheral Blood Mononuclear Cells from Patients with Breast Cancer and Their Improvement by Zoledronic Acid. Asian Pac J Cancer Prev. 2022 May 1;23(5):1661-1669. doi: 10.31557/APJCP.2022.23.5.1661. [PubMed:35633551 ]
|
---|