Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-11 17:29:39 UTC |
---|
Update Date | 2022-03-07 02:52:07 UTC |
---|
HMDB ID | HMDB0029320 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | (3beta,5alpha,6alpha)-Cholest-8-ene-3,6-diol |
---|
Description | 3,6-Ditigloyloxytropan-7-ol belongs to the class of organic compounds known as tropane alkaloids. These are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]octane. 3,6-Ditigloyloxytropan-7-ol is a very strong basic compound (based on its pKa). Outside of the human body, 3,6-Ditigloyloxytropan-7-ol has been detected, but not quantified in, fruits. This could make 3,6-ditigloyloxytropan-7-ol a potential biomarker for the consumption of these foods. |
---|
Structure | CC(C)CCCC(C)C1CCC2C3=C(CCC12C)C1(C)CCC(O)CC1C(O)C3 InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h17-19,21-22,24-25,28-29H,6-16H2,1-5H3 |
---|
Synonyms | Value | Source |
---|
Peniocerol | HMDB | (3b,5a,6a)-Cholest-8-ene-3,6-diol | Generator | (3Β,5α,6α)-cholest-8-ene-3,6-diol | Generator |
|
---|
Chemical Formula | C27H46O2 |
---|
Average Molecular Weight | 402.6529 |
---|
Monoisotopic Molecular Weight | 402.349780716 |
---|
IUPAC Name | 2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-5,8-diol |
---|
Traditional Name | 2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-5,8-diol |
---|
CAS Registry Number | 570-92-3 |
---|
SMILES | CC(C)CCCC(C)C1CCC2C3=C(CCC12C)C1(C)CCC(O)CC1C(O)C3 |
---|
InChI Identifier | InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h17-19,21-22,24-25,28-29H,6-16H2,1-5H3 |
---|
InChI Key | MPCLLXXLNXORCU-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as tropane alkaloids. These are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]Octane. |
---|
Kingdom | Organic compounds |
---|
Super Class | Alkaloids and derivatives |
---|
Class | Tropane alkaloids |
---|
Sub Class | Not Available |
---|
Direct Parent | Tropane alkaloids |
---|
Alternative Parents | |
---|
Substituents | - Tropane alkaloid
- Fatty acid ester
- Dicarboxylic acid or derivatives
- Piperidine
- Fatty acyl
- N-alkylpyrrolidine
- Cyclic alcohol
- Pyrrolidine
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- 1,2-aminoalcohol
- Amino acid or derivatives
- Carboxylic acid ester
- Secondary alcohol
- Tertiary amine
- Tertiary aliphatic amine
- Carboxylic acid derivative
- Azacycle
- Organoheterocyclic compound
- Organic oxide
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Amine
- Alcohol
- Carbonyl group
- Aliphatic heteropolycyclic compound
|
---|
Molecular Framework | Aliphatic heteropolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | |
---|
Disposition | |
---|
Process | |
---|
Role | |
---|
Physical Properties |
---|
State | Solid |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | 181 - 183 °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 |
---|
(3beta,5alpha,6alpha)-Cholest-8-ene-3,6-diol,1TMS,isomer #1 | CC(C)CCCC(C)C1CCC2C3=C(CCC21C)C1(C)CCC(O[Si](C)(C)C)CC1C(O)C3 | 3368.8 | Semi standard non polar | 33892256 | (3beta,5alpha,6alpha)-Cholest-8-ene-3,6-diol,1TMS,isomer #2 | CC(C)CCCC(C)C1CCC2C3=C(CCC21C)C1(C)CCC(O)CC1C(O[Si](C)(C)C)C3 | 3382.9 | Semi standard non polar | 33892256 | (3beta,5alpha,6alpha)-Cholest-8-ene-3,6-diol,2TMS,isomer #1 | CC(C)CCCC(C)C1CCC2C3=C(CCC21C)C1(C)CCC(O[Si](C)(C)C)CC1C(O[Si](C)(C)C)C3 | 3425.9 | Semi standard non polar | 33892256 | (3beta,5alpha,6alpha)-Cholest-8-ene-3,6-diol,1TBDMS,isomer #1 | CC(C)CCCC(C)C1CCC2C3=C(CCC21C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)CC1C(O)C3 | 3579.0 | Semi standard non polar | 33892256 | (3beta,5alpha,6alpha)-Cholest-8-ene-3,6-diol,1TBDMS,isomer #2 | CC(C)CCCC(C)C1CCC2C3=C(CCC21C)C1(C)CCC(O)CC1C(O[Si](C)(C)C(C)(C)C)C3 | 3606.7 | Semi standard non polar | 33892256 | (3beta,5alpha,6alpha)-Cholest-8-ene-3,6-diol,2TBDMS,isomer #1 | CC(C)CCCC(C)C1CCC2C3=C(CCC21C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)CC1C(O[Si](C)(C)C(C)(C)C)C3 | 3850.8 | Semi standard non polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - (3beta,5alpha,6alpha)-Cholest-8-ene-3,6-diol GC-MS (Non-derivatized) - 70eV, Positive | splash10-059l-1119000000-db16c092622bf65d05fe | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3beta,5alpha,6alpha)-Cholest-8-ene-3,6-diol GC-MS (2 TMS) - 70eV, Positive | splash10-001i-4100590000-87069b854115f58cbddd | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3beta,5alpha,6alpha)-Cholest-8-ene-3,6-diol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3beta,5alpha,6alpha)-Cholest-8-ene-3,6-diol 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 - (3beta,5alpha,6alpha)-Cholest-8-ene-3,6-diol 10V, Positive-QTOF | splash10-0f79-0009200000-2aa46a31e8be5e8a3b12 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3beta,5alpha,6alpha)-Cholest-8-ene-3,6-diol 20V, Positive-QTOF | splash10-00kr-3139100000-a0b4a7bb6646e6e92506 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3beta,5alpha,6alpha)-Cholest-8-ene-3,6-diol 40V, Positive-QTOF | splash10-0a4i-9367000000-3741596db93a263a0e49 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3beta,5alpha,6alpha)-Cholest-8-ene-3,6-diol 10V, Negative-QTOF | splash10-0udi-0003900000-fc1163406506bd489d6a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3beta,5alpha,6alpha)-Cholest-8-ene-3,6-diol 20V, Negative-QTOF | splash10-0ue9-0009800000-ebe84469a7b3a7da6d4a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3beta,5alpha,6alpha)-Cholest-8-ene-3,6-diol 40V, Negative-QTOF | splash10-00ku-3009000000-c2668c4ef5835446ae98 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3beta,5alpha,6alpha)-Cholest-8-ene-3,6-diol 10V, Positive-QTOF | splash10-0udi-0004900000-401101a259287addc3f2 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3beta,5alpha,6alpha)-Cholest-8-ene-3,6-diol 20V, Positive-QTOF | splash10-0k96-9142200000-d968e3ace67303692198 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3beta,5alpha,6alpha)-Cholest-8-ene-3,6-diol 40V, Positive-QTOF | splash10-0a4l-9620000000-d2ed767dd84decf906cd | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3beta,5alpha,6alpha)-Cholest-8-ene-3,6-diol 10V, Negative-QTOF | splash10-0udi-0000900000-079f76b4d985e4b92c9d | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3beta,5alpha,6alpha)-Cholest-8-ene-3,6-diol 20V, Negative-QTOF | splash10-0udi-0000900000-079f76b4d985e4b92c9d | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3beta,5alpha,6alpha)-Cholest-8-ene-3,6-diol 40V, Negative-QTOF | splash10-0udi-0007900000-9e5898d1a9b86b4a7ec2 | 2021-09-25 | Wishart Lab | View Spectrum |
|
---|