Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-12 02:36:45 UTC |
---|
Update Date | 2022-03-07 02:56:49 UTC |
---|
HMDB ID | HMDB0040980 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | Valdiate |
---|
Description | Valdiate, also known as valdiic acid, belongs to the class of organic compounds known as iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open. Based on a literature review a small amount of articles have been published on Valdiate. |
---|
Structure | CC(C)CC(=O)OC1OC=C(COC(C)=O)C2CCC(C)C12 InChI=1S/C17H26O5/c1-10(2)7-15(19)22-17-16-11(3)5-6-14(16)13(9-21-17)8-20-12(4)18/h9-11,14,16-17H,5-8H2,1-4H3 |
---|
Synonyms | Value | Source |
---|
Valdiic acid | Generator | 4-[(Acetyloxy)methyl]-7-methyl-1H,4ah,5H,6H,7H,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoic acid | HMDB |
|
---|
Chemical Formula | C17H26O5 |
---|
Average Molecular Weight | 310.3853 |
---|
Monoisotopic Molecular Weight | 310.178023942 |
---|
IUPAC Name | 4-[(acetyloxy)methyl]-7-methyl-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate |
---|
Traditional Name | 4-[(acetyloxy)methyl]-7-methyl-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate |
---|
CAS Registry Number | 162232-32-8 |
---|
SMILES | CC(C)CC(=O)OC1OC=C(COC(C)=O)C2CCC(C)C12 |
---|
InChI Identifier | InChI=1S/C17H26O5/c1-10(2)7-15(19)22-17-16-11(3)5-6-14(16)13(9-21-17)8-20-12(4)18/h9-11,14,16-17H,5-8H2,1-4H3 |
---|
InChI Key | XXZPXRQPWFAXCK-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Monoterpenoids |
---|
Direct Parent | Iridoids and derivatives |
---|
Alternative Parents | |
---|
Substituents | - Iridoid-skeleton
- Bicyclic monoterpenoid
- Fatty acid ester
- Dicarboxylic acid or derivatives
- Fatty acyl
- Carboxylic acid ester
- Acetal
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Organic oxide
- Hydrocarbon derivative
- Organic oxygen compound
- Carbonyl group
- Organooxygen compound
- Aliphatic heteropolycyclic compound
|
---|
Molecular Framework | Aliphatic heteropolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | |
---|
Role | |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Molecular 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 |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | | Show more...
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized | Show more...
---|
Spectra |
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - Valdiate GC-MS (Non-derivatized) - 70eV, Positive | splash10-0536-9240000000-f73f405fc0d22da919c7 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Valdiate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Valdiate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Valdiate 10V, Negative-QTOF | splash10-001i-9012000000-520939f754873235947b | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Valdiate 20V, Negative-QTOF | splash10-0a4i-9340000000-860642766ca79e85f7f5 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Valdiate 40V, Negative-QTOF | splash10-0a5c-9210000000-81c57fe4e3903a523a03 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Valdiate 10V, Negative-QTOF | splash10-0a6r-4964000000-b01377531852af9cf8a8 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Valdiate 20V, Negative-QTOF | splash10-0fai-9520000000-abcd57bc505dd767cdf3 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Valdiate 40V, Negative-QTOF | splash10-05mo-9100000000-4fb9f142b848d96286ec | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Valdiate 10V, Positive-QTOF | splash10-0ly9-9284000000-e5430beaeee17a685d11 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Valdiate 20V, Positive-QTOF | splash10-052u-9320000000-d1e69da3a9ef33f1618b | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Valdiate 40V, Positive-QTOF | splash10-0a4m-9400000000-08fa165e8ac7512421ff | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Valdiate 10V, Positive-QTOF | splash10-000j-0910000000-8eff5d20243d17a183e7 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Valdiate 20V, Positive-QTOF | splash10-052p-7930000000-e816427ed64bf2b6522d | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Valdiate 40V, Positive-QTOF | splash10-066u-7920000000-69dd98c7d3c48db633ea | 2021-09-25 | Wishart Lab | View Spectrum |
| Show more...
---|
Biological Properties |
---|
Cellular Locations | |
---|
Biospecimen Locations | Not Available |
---|
Tissue Locations | Not Available |
---|
Pathways | |
---|
Normal Concentrations |
---|
| Not Available |
---|
Abnormal Concentrations |
---|
| Not Available |
---|
Associated Disorders and Diseases |
---|
Disease References | None |
---|
Associated OMIM IDs | None |
---|
External Links |
---|
DrugBank ID | Not Available |
---|
Phenol Explorer Compound ID | Not Available |
---|
FooDB ID | FDB020836 |
---|
KNApSAcK ID | C00057944 |
---|
Chemspider ID | 35015063 |
---|
KEGG Compound ID | Not Available |
---|
BioCyc ID | Not Available |
---|
BiGG ID | Not Available |
---|
Wikipedia Link | Not Available |
---|
METLIN ID | Not Available |
---|
PubChem Compound | 129715809 |
---|
PDB ID | Not Available |
---|
ChEBI ID | 174969 |
---|
Food Biomarker Ontology | Not Available |
---|
VMH ID | Not Available |
---|
MarkerDB ID | Not Available |
---|
Good Scents ID | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
Material Safety Data Sheet (MSDS) | Not Available |
---|
General References | - Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
- Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
- Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
- Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
- Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
|
---|