Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-11 21:34:56 UTC |
---|
Update Date | 2022-03-07 02:54:55 UTC |
---|
HMDB ID | HMDB0036442 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | 3beta,15alpha-Diacetoxylanosta-8,24-dien-26-oic acid |
---|
Description | 3beta,15alpha-Diacetoxylanosta-8,24-dien-26-oic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a significant number of articles have been published on 3beta,15alpha-Diacetoxylanosta-8,24-dien-26-oic acid. |
---|
Structure | CC(CC\C=C(\C)C(O)=O)C1CC(OC(C)=O)C2(C)C3=C(CCC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3 InChI=1S/C34H52O6/c1-20(11-10-12-21(2)30(37)38)26-19-29(40-23(4)36)34(9)25-13-14-27-31(5,6)28(39-22(3)35)16-17-32(27,7)24(25)15-18-33(26,34)8/h12,20,26-29H,10-11,13-19H2,1-9H3,(H,37,38)/b21-12- |
---|
Synonyms | Value | Source |
---|
3b,15a-Diacetoxylanosta-8,24-dien-26-Oate | Generator | 3b,15a-Diacetoxylanosta-8,24-dien-26-Oic acid | Generator | 3beta,15alpha-Diacetoxylanosta-8,24-dien-26-Oate | Generator | 3Β,15α-diacetoxylanosta-8,24-dien-26-Oate | Generator | 3Β,15α-diacetoxylanosta-8,24-dien-26-Oic acid | Generator | (2Z)-6-[5,12-Bis(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoate | Generator |
|
---|
Chemical Formula | C34H52O6 |
---|
Average Molecular Weight | 556.7731 |
---|
Monoisotopic Molecular Weight | 556.376389396 |
---|
IUPAC Name | (2Z)-6-[5,12-bis(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid |
---|
Traditional Name | (2Z)-6-[5,12-bis(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid |
---|
CAS Registry Number | 117842-20-3 |
---|
SMILES | CC(CC\C=C(\C)C(O)=O)C1CC(OC(C)=O)C2(C)C3=C(CCC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3 |
---|
InChI Identifier | InChI=1S/C34H52O6/c1-20(11-10-12-21(2)30(37)38)26-19-29(40-23(4)36)34(9)25-13-14-27-31(5,6)28(39-22(3)35)16-17-32(27,7)24(25)15-18-33(26,34)8/h12,20,26-29H,10-11,13-19H2,1-9H3,(H,37,38)/b21-12- |
---|
InChI Key | FFHZCNIREJAVOS-MTJSOVHGSA-N |
---|
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
- Bile acid, alcohol, or derivatives
- Steroid ester
- Steroid acid
- Steroid
- Tricarboxylic acid or derivatives
- Carboxylic acid ester
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic homopolycyclic compound
|
---|
Molecular Framework | Aliphatic homopolycyclic 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 IndicesUnderivatizedDerivatized | Show more...
---|
Spectra |
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - 3beta,15alpha-Diacetoxylanosta-8,24-dien-26-oic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-00r7-0000910000-017214e8c3793253d729 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3beta,15alpha-Diacetoxylanosta-8,24-dien-26-oic acid GC-MS (1 TMS) - 70eV, Positive | splash10-03xu-2011393000-54eb7b338bce0fdcee2e | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3beta,15alpha-Diacetoxylanosta-8,24-dien-26-oic acid GC-MS ("3beta,15alpha-Diacetoxylanosta-8,24-dien-26-oic acid,1TMS,#1" TMS) - 70eV, Positive | Not Available | 2021-10-14 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3beta,15alpha-Diacetoxylanosta-8,24-dien-26-oic acid GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3beta,15alpha-Diacetoxylanosta-8,24-dien-26-oic acid 10V, Positive-QTOF | splash10-066s-0000690000-ee16c08bbbada15fe1bc | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3beta,15alpha-Diacetoxylanosta-8,24-dien-26-oic acid 20V, Positive-QTOF | splash10-0fr2-0000920000-7719f598743c535f3218 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3beta,15alpha-Diacetoxylanosta-8,24-dien-26-oic acid 40V, Positive-QTOF | splash10-0uxr-0101910000-5a4d024f59437fc10575 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3beta,15alpha-Diacetoxylanosta-8,24-dien-26-oic acid 10V, Negative-QTOF | splash10-08fr-1000290000-8aef14a273dcc8c4e9ce | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3beta,15alpha-Diacetoxylanosta-8,24-dien-26-oic acid 20V, Negative-QTOF | splash10-0900-3000980000-82e725819cfdd627665b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3beta,15alpha-Diacetoxylanosta-8,24-dien-26-oic acid 40V, Negative-QTOF | splash10-066r-5000910000-8490738421aa3efc993b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3beta,15alpha-Diacetoxylanosta-8,24-dien-26-oic acid 10V, Positive-QTOF | splash10-0k9b-2002920000-41af20609f32f933667d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3beta,15alpha-Diacetoxylanosta-8,24-dien-26-oic acid 20V, Positive-QTOF | splash10-0005-9001710000-803d9de73903a6633a16 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3beta,15alpha-Diacetoxylanosta-8,24-dien-26-oic acid 40V, Positive-QTOF | splash10-0f6x-9114200000-201cd39101b5f6f07615 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3beta,15alpha-Diacetoxylanosta-8,24-dien-26-oic acid 10V, Negative-QTOF | splash10-0a4i-2000190000-7d9e92f2bbb8727e84e0 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3beta,15alpha-Diacetoxylanosta-8,24-dien-26-oic acid 20V, Negative-QTOF | splash10-0a4i-9000620000-678c5ec6211b84c13486 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3beta,15alpha-Diacetoxylanosta-8,24-dien-26-oic acid 40V, Negative-QTOF | splash10-0005-9000200000-c733ee3cab37a4161c26 | 2021-09-22 | 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 | FDB015329 |
---|
KNApSAcK ID | Not Available |
---|
Chemspider ID | Not Available |
---|
KEGG Compound ID | Not Available |
---|
BioCyc ID | Not Available |
---|
BiGG ID | Not Available |
---|
Wikipedia Link | Not Available |
---|
METLIN ID | Not Available |
---|
PubChem Compound | 131751991 |
---|
PDB ID | Not Available |
---|
ChEBI ID | 169099 |
---|
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.
|
---|