Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-11 23:27:33 UTC |
---|
Update Date | 2022-03-07 02:55:39 UTC |
---|
HMDB ID | HMDB0038177 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | 3-Hydroxycycloart-24-en-21-oic acid |
---|
Description | 3-Hydroxycycloart-24-en-21-oic acid belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. 3-Hydroxycycloart-24-en-21-oic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | CC(C)=CCCC(C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(O)C4(C)C)C(O)=O InChI=1S/C30H48O3/c1-19(2)8-7-9-20(25(32)33)21-12-14-28(6)23-11-10-22-26(3,4)24(31)13-15-29(22)18-30(23,29)17-16-27(21,28)5/h8,20-24,31H,7,9-18H2,1-6H3,(H,32,33) |
---|
Synonyms | Value | Source |
---|
3-Hydroxycycloart-24-en-21-Oate | Generator | 2-{6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}-6-methylhept-5-enoate | Generator |
|
---|
Chemical Formula | C30H48O3 |
---|
Average Molecular Weight | 456.7003 |
---|
Monoisotopic Molecular Weight | 456.360345402 |
---|
IUPAC Name | 2-{6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}-6-methylhept-5-enoic acid |
---|
Traditional Name | 2-{6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}-6-methylhept-5-enoic acid |
---|
CAS Registry Number | 125302-31-0 |
---|
SMILES | CC(C)=CCCC(C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(O)C4(C)C)C(O)=O |
---|
InChI Identifier | InChI=1S/C30H48O3/c1-19(2)8-7-9-20(25(32)33)21-12-14-28(6)23-11-10-22-26(3,4)24(31)13-15-29(22)18-30(23,29)17-16-27(21,28)5/h8,20-24,31H,7,9-18H2,1-6H3,(H,32,33) |
---|
InChI Key | ATCKKDRMJPISRM-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Steroids and steroid derivatives |
---|
Sub Class | Cycloartanols and derivatives |
---|
Direct Parent | Cycloartanols and derivatives |
---|
Alternative Parents | |
---|
Substituents | - Cycloartanol-skeleton
- 9b,19-cyclo-lanostane-skeleton
- Cycloartane-skeleton
- Triterpenoid
- Hydroxy bile acid, alcohol, or derivatives
- Monohydroxy bile acid, alcohol, or derivatives
- Bile acid, alcohol, or derivatives
- Steroid acid
- 3-hydroxysteroid
- Hydroxysteroid
- Medium-chain fatty acid
- Hydroxy fatty acid
- Fatty acyl
- Fatty acid
- Unsaturated fatty acid
- Cyclic alcohol
- Secondary alcohol
- Carboxylic acid
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Organooxygen compound
- Aliphatic homopolycyclic compound
|
---|
Molecular Framework | Aliphatic homopolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | |
---|
Role | |
---|
Physical Properties |
---|
State | Solid |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | 185 - 186 °C | 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 | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
---|
3-Hydroxycycloart-24-en-21-oic acid,1TMS,isomer #1 | CC(C)=CCCC(C(=O)O)C1CCC2(C)C3CCC4C(C)(C)C(O[Si](C)(C)C)CCC45CC35CCC12C | 3760.3 | Semi standard non polar | 33892256 | 3-Hydroxycycloart-24-en-21-oic acid,1TMS,isomer #2 | CC(C)=CCCC(C(=O)O[Si](C)(C)C)C1CCC2(C)C3CCC4C(C)(C)C(O)CCC45CC35CCC12C | 3684.3 | Semi standard non polar | 33892256 | 3-Hydroxycycloart-24-en-21-oic acid,2TMS,isomer #1 | CC(C)=CCCC(C(=O)O[Si](C)(C)C)C1CCC2(C)C3CCC4C(C)(C)C(O[Si](C)(C)C)CCC45CC35CCC12C | 3605.2 | Semi standard non polar | 33892256 | 3-Hydroxycycloart-24-en-21-oic acid,1TBDMS,isomer #1 | CC(C)=CCCC(C(=O)O)C1CCC2(C)C3CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)CCC45CC35CCC12C | 3977.6 | Semi standard non polar | 33892256 | 3-Hydroxycycloart-24-en-21-oic acid,1TBDMS,isomer #2 | CC(C)=CCCC(C(=O)O[Si](C)(C)C(C)(C)C)C1CCC2(C)C3CCC4C(C)(C)C(O)CCC45CC35CCC12C | 3935.7 | Semi standard non polar | 33892256 | 3-Hydroxycycloart-24-en-21-oic acid,2TBDMS,isomer #1 | CC(C)=CCCC(C(=O)O[Si](C)(C)C(C)(C)C)C1CCC2(C)C3CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)CCC45CC35CCC12C | 4065.2 | Semi standard non polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - 3-Hydroxycycloart-24-en-21-oic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-00mo-4042900000-a19ca05ad060169bee3b | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Hydroxycycloart-24-en-21-oic acid GC-MS (2 TMS) - 70eV, Positive | splash10-000i-4002190000-c84aa81532186826e00d | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Hydroxycycloart-24-en-21-oic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Hydroxycycloart-24-en-21-oic acid 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 - 3-Hydroxycycloart-24-en-21-oic acid 10V, Positive-QTOF | splash10-052r-0002900000-824aceaa356c11f87b1e | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxycycloart-24-en-21-oic acid 20V, Positive-QTOF | splash10-02hl-3019800000-80aea017b39415b84163 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxycycloart-24-en-21-oic acid 40V, Positive-QTOF | splash10-05mn-4049100000-4f093b4ca9df892208ad | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxycycloart-24-en-21-oic acid 10V, Negative-QTOF | splash10-0a4i-0001900000-063b71bdc90e166722ae | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxycycloart-24-en-21-oic acid 20V, Negative-QTOF | splash10-06r6-1104900000-05e3a543018f9f637836 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxycycloart-24-en-21-oic acid 40V, Negative-QTOF | splash10-0002-4129300000-844ae54c11b74b6eea15 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxycycloart-24-en-21-oic acid 10V, Negative-QTOF | splash10-0a4i-0000900000-6ed6b037889cef897e7b | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxycycloart-24-en-21-oic acid 20V, Negative-QTOF | splash10-08fr-0003900000-24e5d6f9014a78b26f6f | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxycycloart-24-en-21-oic acid 40V, Negative-QTOF | splash10-074j-8209500000-d1cd5d33dabbba866dff | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxycycloart-24-en-21-oic acid 10V, Positive-QTOF | splash10-0a4i-2017900000-61f70f64c73a2dd20a76 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxycycloart-24-en-21-oic acid 20V, Positive-QTOF | splash10-0005-9111000000-f4858a01d480308b02be | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxycycloart-24-en-21-oic acid 40V, Positive-QTOF | splash10-00ke-9001000000-df54ff05eb3748d02999 | 2021-09-25 | Wishart Lab | View Spectrum |
|
---|