Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-11 23:59:22 UTC |
---|
Update Date | 2022-03-07 02:55:51 UTC |
---|
HMDB ID | HMDB0038657 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | (24R)-Ergost-4-ene-3,6-dione |
---|
Description | (24R)-Ergost-4-ene-3,6-dione, also known as 1-cyano-2-methylisothiourea, belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton (24R)-Ergost-4-ene-3,6-dione is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | CC(C)C(C)CCC(C)C1CCC2C3CC(=O)C4=CC(=O)CCC4(C)C3CCC12C InChI=1S/C28H44O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h15,17-19,21-24H,7-14,16H2,1-6H3 |
---|
Synonyms | Value | Source |
---|
1-Cyano-2-methylisothiourea | HMDB |
|
---|
Chemical Formula | C28H44O2 |
---|
Average Molecular Weight | 412.6478 |
---|
Monoisotopic Molecular Weight | 412.334130652 |
---|
IUPAC Name | 14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-5,8-dione |
---|
Traditional Name | 14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-5,8-dione |
---|
CAS Registry Number | 85081-02-3 |
---|
SMILES | CC(C)C(C)CCC(C)C1CCC2C3CC(=O)C4=CC(=O)CCC4(C)C3CCC12C |
---|
InChI Identifier | InChI=1S/C28H44O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h15,17-19,21-24H,7-14,16H2,1-6H3 |
---|
InChI Key | HYALICAWDSDCPS-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Steroids and steroid derivatives |
---|
Sub Class | Ergostane steroids |
---|
Direct Parent | Ergosterols and derivatives |
---|
Alternative Parents | |
---|
Substituents | - Ergosterol-skeleton
- 6-oxosteroid
- Oxosteroid
- 3-oxosteroid
- 3-oxo-delta-4-steroid
- Delta-4-steroid
- Cyclohexenone
- Cyclic ketone
- Ketone
- 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 | Not Available |
---|
Role | Not Available |
---|
Physical Properties |
---|
State | Solid |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | 162 - 163 °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 |
---|
(24R)-Ergost-4-ene-3,6-dione,1TMS,isomer #1 | CC(C)C(C)CCC(C)C1CCC2C3C=C(O[Si](C)(C)C)C4=CC(=O)CCC4(C)C3CCC12C | 3487.4 | Semi standard non polar | 33892256 | (24R)-Ergost-4-ene-3,6-dione,1TMS,isomer #1 | CC(C)C(C)CCC(C)C1CCC2C3C=C(O[Si](C)(C)C)C4=CC(=O)CCC4(C)C3CCC12C | 3274.2 | Standard non polar | 33892256 | (24R)-Ergost-4-ene-3,6-dione,1TMS,isomer #2 | CC(C)C(C)CCC(C)C1CCC2C3CC(=O)C4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C | 3473.0 | Semi standard non polar | 33892256 | (24R)-Ergost-4-ene-3,6-dione,1TMS,isomer #2 | CC(C)C(C)CCC(C)C1CCC2C3CC(=O)C4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C | 3328.4 | Standard non polar | 33892256 | (24R)-Ergost-4-ene-3,6-dione,2TMS,isomer #1 | CC(C)C(C)CCC(C)C1CCC2C3C=C(O[Si](C)(C)C)C4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C | 3395.5 | Semi standard non polar | 33892256 | (24R)-Ergost-4-ene-3,6-dione,2TMS,isomer #1 | CC(C)C(C)CCC(C)C1CCC2C3C=C(O[Si](C)(C)C)C4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C | 3331.6 | Standard non polar | 33892256 | (24R)-Ergost-4-ene-3,6-dione,1TBDMS,isomer #1 | CC(C)C(C)CCC(C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4=CC(=O)CCC4(C)C3CCC12C | 3726.6 | Semi standard non polar | 33892256 | (24R)-Ergost-4-ene-3,6-dione,1TBDMS,isomer #1 | CC(C)C(C)CCC(C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4=CC(=O)CCC4(C)C3CCC12C | 3473.6 | Standard non polar | 33892256 | (24R)-Ergost-4-ene-3,6-dione,1TBDMS,isomer #2 | CC(C)C(C)CCC(C)C1CCC2C3CC(=O)C4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C | 3710.7 | Semi standard non polar | 33892256 | (24R)-Ergost-4-ene-3,6-dione,1TBDMS,isomer #2 | CC(C)C(C)CCC(C)C1CCC2C3CC(=O)C4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C | 3548.0 | Standard non polar | 33892256 | (24R)-Ergost-4-ene-3,6-dione,2TBDMS,isomer #1 | CC(C)C(C)CCC(C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C | 3839.6 | Semi standard non polar | 33892256 | (24R)-Ergost-4-ene-3,6-dione,2TBDMS,isomer #1 | CC(C)C(C)CCC(C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C | 3710.3 | Standard non polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - (24R)-Ergost-4-ene-3,6-dione GC-MS (Non-derivatized) - 70eV, Positive | splash10-01x4-3149000000-2274afa8d8c46fa6a25c | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (24R)-Ergost-4-ene-3,6-dione 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 - (24R)-Ergost-4-ene-3,6-dione 10V, Positive-QTOF | splash10-03di-1118900000-3293728da32617b4b81c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (24R)-Ergost-4-ene-3,6-dione 20V, Positive-QTOF | splash10-002s-5119100000-eec31b3927496e6d2dd7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (24R)-Ergost-4-ene-3,6-dione 40V, Positive-QTOF | splash10-00kr-9235000000-b574b5f094d2e805fdda | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (24R)-Ergost-4-ene-3,6-dione 10V, Negative-QTOF | splash10-03di-0000900000-46a8a5e02a6eb74ca2bf | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (24R)-Ergost-4-ene-3,6-dione 20V, Negative-QTOF | splash10-03di-0001900000-3cb1ff0942a017e2bb4a | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (24R)-Ergost-4-ene-3,6-dione 40V, Negative-QTOF | splash10-000t-2009000000-dca8ef5386bf4b1d4fdf | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (24R)-Ergost-4-ene-3,6-dione 10V, Positive-QTOF | splash10-03di-0023900000-73f05911259019f1e67a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (24R)-Ergost-4-ene-3,6-dione 20V, Positive-QTOF | splash10-08g0-9357400000-a07f72144068dfcfa900 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (24R)-Ergost-4-ene-3,6-dione 40V, Positive-QTOF | splash10-0a4l-9531000000-c1db8f4b9fc2353e8f29 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (24R)-Ergost-4-ene-3,6-dione 10V, Negative-QTOF | splash10-03di-0000900000-8da6a37c1c523d28a4f2 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (24R)-Ergost-4-ene-3,6-dione 20V, Negative-QTOF | splash10-03di-0000900000-8da6a37c1c523d28a4f2 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (24R)-Ergost-4-ene-3,6-dione 40V, Negative-QTOF | splash10-0bt9-1019800000-f085af2b2c3d416a3d73 | 2021-09-22 | Wishart Lab | View Spectrum |
|
---|