Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-12 08:58:03 UTC |
---|
Updated at | 2022-09-12 08:58:04 UTC |
---|
NP-MRD ID | NP0326911 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | (2r,3r,6r)-2-[(1s,3as,5ar,7r,8s,9ar,9br,11ar)-8-(acetyloxy)-3a,7-dihydroxy-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,6,7-trihydroxy-6-methylheptan-3-yl acetate |
---|
Description | (2R,3R,6R)-2-[(1R,2R,4S,5R,7R,11S,14S,15R)-4-(acetyloxy)-5,11-dihydroxy-2,15-dimethyl-8-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-en-14-yl]-2,6,7-trihydroxy-6-methylheptan-3-yl acetate belongs to the class of organic compounds known as pentahydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or derivatives bearing five hydroxyl groups. (2r,3r,6r)-2-[(1s,3as,5ar,7r,8s,9ar,9br,11ar)-8-(acetyloxy)-3a,7-dihydroxy-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,6,7-trihydroxy-6-methylheptan-3-yl acetate is found in Silene viridiflora. It was first documented in 2022 (PMID: 36130844). Based on a literature review a significant number of articles have been published on (2R,3R,6R)-2-[(1R,2R,4S,5R,7R,11S,14S,15R)-4-(acetyloxy)-5,11-dihydroxy-2,15-dimethyl-8-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-en-14-yl]-2,6,7-trihydroxy-6-methylheptan-3-yl acetate (PMID: 36130843) (PMID: 36130842) (PMID: 36130841) (PMID: 36130840) (PMID: 36130836) (PMID: 36130834). |
---|
Structure | CC(=O)O[C@H](CC[C@@](C)(O)CO)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)OC(C)=O InChI=1S/C31H48O10/c1-17(33)40-24-15-28(4)19-7-11-29(5)25(30(6,38)26(41-18(2)34)9-10-27(3,37)16-32)8-12-31(29,39)20(19)13-22(35)21(28)14-23(24)36/h13,19,21,23-26,32,36-39H,7-12,14-16H2,1-6H3/t19-,21-,23+,24-,25-,26+,27+,28+,29+,30+,31+/m0/s1 |
---|
Synonyms | Value | Source |
---|
(2R,3R,6R)-2-[(1R,2R,4S,5R,7R,11S,14S,15R)-4-(Acetyloxy)-5,11-dihydroxy-2,15-dimethyl-8-oxotetracyclo[8.7.0.0,.0,]heptadec-9-en-14-yl]-2,6,7-trihydroxy-6-methylheptan-3-yl acetic acid | Generator |
|
---|
Chemical Formula | C31H48O10 |
---|
Average Mass | 580.7150 Da |
---|
Monoisotopic Mass | 580.32475 Da |
---|
IUPAC Name | (2R,3R,6R)-2-[(1R,2R,4S,5R,7R,11S,14S,15R)-4-(acetyloxy)-5,11-dihydroxy-2,15-dimethyl-8-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]-2,6,7-trihydroxy-6-methylheptan-3-yl acetate |
---|
Traditional Name | (2R,3R,6R)-2-[(1R,2R,4S,5R,7R,11S,14S,15R)-4-(acetyloxy)-5,11-dihydroxy-2,15-dimethyl-8-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]-2,6,7-trihydroxy-6-methylheptan-3-yl acetate |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC(=O)O[C@H](CC[C@@](C)(O)CO)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)OC(C)=O |
---|
InChI Identifier | InChI=1S/C31H48O10/c1-17(33)40-24-15-28(4)19-7-11-29(5)25(30(6,38)26(41-18(2)34)9-10-27(3,37)16-32)8-12-31(29,39)20(19)13-22(35)21(28)14-23(24)36/h13,19,21,23-26,32,36-39H,7-12,14-16H2,1-6H3/t19-,21-,23+,24-,25-,26+,27+,28+,29+,30+,31+/m0/s1 |
---|
InChI Key | GFXSCYFAJXZMRJ-LFNQTPLNSA-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 | |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as pentahydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or derivatives bearing five hydroxyl groups. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Steroids and steroid derivatives |
---|
Sub Class | Bile acids, alcohols and derivatives |
---|
Direct Parent | Pentahydroxy bile acids, alcohols and derivatives |
---|
Alternative Parents | |
---|
Substituents | - Pentahydroxy bile acid, alcohol, or derivatives
- 26-hydroxysteroid
- Ecdysteroid
- 25-hydroxysteroid
- Steroid ester
- 20-hydroxysteroid
- 3-hydroxy-delta-7-steroid
- 3-hydroxysteroid
- Hydroxysteroid
- 6-oxosteroid
- 3-beta-hydroxysteroid
- Oxosteroid
- 14-hydroxysteroid
- Delta-7-steroid
- Fatty alcohol
- Cyclohexenone
- Dicarboxylic acid or derivatives
- Fatty acyl
- Cyclic alcohol
- Tertiary alcohol
- Secondary alcohol
- Carboxylic acid ester
- Ketone
- Polyol
- Carboxylic acid derivative
- Primary alcohol
- Organic oxide
- Hydrocarbon derivative
- Organic oxygen compound
- Carbonyl group
- 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 | - Cani I, Righini M, Cenni P, Foschi M: Teaching NeuroImage: Partially Reversible Widespread Leukoencephalopathy Associated With Atypical Hemolytic Uremic Syndrome. Neurology. 2022 Sep 21. pii: WNL.0000000000201378. doi: 10.1212/WNL.0000000000201378. [PubMed:36130844 ]
- Sasaki R, Morimoto S, Ozawa F, Okano H, Yoshida M, Ishiura H, Tsuji S, Kuzuhara S, Kokubo Y: APOE Alleles With Tau and Abeta Pathology In Patients With Amyotrophic Lateral Sclerosis and Parkinsonism-Dementia Complex in the Kii Peninsula. Neurology. 2022 Sep 21. pii: WNL.0000000000201156. doi: 10.1212/WNL.0000000000201156. [PubMed:36130843 ]
- Zhang Z, Wang M, Gill D, Liu X: Genetically Predicted Smoking and Alcohol Consumption and Functional Outcome After Ischemic Stroke. Neurology. 2022 Sep 21. pii: WNL.0000000000201291. doi: 10.1212/WNL.0000000000201291. [PubMed:36130842 ]
- Khamis S, Mitakidou MR, Champion M, Goyal S, Jones RL, Siddiqui A, Sabanathan S, Hedderly T, Lin JP, Jungbluth H, Papandreou A: Clinical Reasoning: A Teenage Girl With Progressive Hyperkinetic Movements, Seizures, and Encephalopathy. Neurology. 2022 Sep 21. pii: WNL.0000000000201385. doi: 10.1212/WNL.0000000000201385. [PubMed:36130841 ]
- Rosenberg A, Ohlund-Wistbacka U, Hall A, Bonnard A, Hagman G, Ryden M, Thunborg C, Wiggenraad F, Sandebring-Matton A, Solomon A, Kivipelto M: beta-Amyloid, Tau, Neurodegeneration Classification and Eligibility for Anti-amyloid Treatment in a Memory Clinic Population. Neurology. 2022 Sep 21. pii: WNL.0000000000201043. doi: 10.1212/WNL.0000000000201043. [PubMed:36130840 ]
- Yu H, Cai G, Wu J, Li Q: Clinical Phenotypic Variability and Significance of Pneumolabyrinth After Tympanum-Penetrating Injury. Ear Nose Throat J. 2022 Sep 21:1455613221128132. doi: 10.1177/01455613221128132. [PubMed:36130836 ]
- Bedford J, Martin P, Crowe S, Wagstaff D, Santos C, Singleton G, Baumber R, Vindrola-Padros C, Vohra R, Swart M, Oliver CM, Dorey J, Leeman I, Moonesinghe SR: Development and internal validation of a model for postoperative morbidity in adults undergoing major elective colorectal surgery: the peri-operative quality improvement programme (PQIP) colorectal risk model. Anaesthesia. 2022 Sep 21. doi: 10.1111/anae.15858. [PubMed:36130834 ]
- Silverman A, Beres S: Child Neurology: Horner Syndrome in an Otherwise Well-Appearing Infant. Neurology. 2022 Sep 21. pii: WNL.0000000000201377. doi: 10.1212/WNL.0000000000201377. [PubMed:36130839 ]
- Harada Y, Wang SH, Juel VC: Clinical Reasoning: A 36-Year-Old Man With Asymmetric Muscle Weakness. Neurology. 2022 Sep 21. pii: WNL.0000000000201379. doi: 10.1212/WNL.0000000000201379. [PubMed:36130838 ]
- Guest O, Memon AA, Chukweubuka A, Zaheer M, Siddiqi N: Robotic low anterior resection for locally advanced rectal cancer - A video vignette. Colorectal Dis. 2022 Sep 21. doi: 10.1111/codi.16345. [PubMed:36130837 ]
- Pellicori P, Kalra PR, Clark AL, Friday JM, Cleland JGF: Chronic kidney disease (CKD) and CKD-ism in heart failure - what a mess! Eur J Heart Fail. 2022 Sep 21. doi: 10.1002/ejhf.2696. [PubMed:36130835 ]
- Yuan X, Su Q, Wang H, Shi S, Liu L, Lv J, Wang S, Zhu L, Zhang H: Genetic Variants of the COL4A3 , COL4A4 , and COL4A5 Genes Contribute to Thinned Glomerular Basement Membrane Lesions in Sporadic IgA Nephropathy Patients. J Am Soc Nephrol. 2023 Jan 1;34(1):132-144. doi: 10.1681/ASN.2021111447. Epub 2022 Oct 5. [PubMed:36130833 ]
- Wu C, O'Keeffe C, Sanford J, Hagel J, Childs S, Evers G, Melbourne J, West C, Koch M, Cornia PB: Simple signature/countersignature shared-accountability quality improvement initiative to improve reliability of blood sample collection: an essential clinical task. BMJ Open Qual. 2022 Sep;11(3):e001765. doi: 10.1136/bmjoq-2021-001765. [PubMed:36130832 ]
- LOTUS database [Link]
|
---|