Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-12 00:01:50 UTC |
---|
Update Date | 2022-03-07 02:55:52 UTC |
---|
HMDB ID | HMDB0038695 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | 3beta-Cucurbita-5,24-dien-3-ol |
---|
Description | 3beta-Cucurbita-5,24-dien-3-ol, also known as euferol, belongs to the class of organic compounds known as cucurbitacins. These are polycyclic compounds containing the tetracyclic cucurbitane nucleus skeleton, 19-(10->9b)-abeo-10alanost-5-ene (also known as 9b-methyl-19-nor lanosta-5-ene), with a variety of oxygenation functionalities at different positions. 3beta-Cucurbita-5,24-dien-3-ol is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | CC(CCC=C(C)C)C1CCC2(C)C3CC=C4C(CCC(O)C4(C)C)C3(C)CCC12C InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-16-17-30(8)25-14-12-23-24(13-15-26(31)27(23,4)5)28(25,6)18-19-29(22,30)7/h10,12,21-22,24-26,31H,9,11,13-19H2,1-8H3 |
---|
Synonyms | Value | Source |
---|
3b-Cucurbita-5,24-dien-3-ol | Generator | 3Β-cucurbita-5,24-dien-3-ol | Generator | 2,9-Dimethoxy-5,12-dihydroquino[2,3-b]acridine-7,14-dione | HMDB | Euferol | HMDB |
|
---|
Chemical Formula | C30H50O |
---|
Average Molecular Weight | 426.7174 |
---|
Monoisotopic Molecular Weight | 426.386166222 |
---|
IUPAC Name | 1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-ol |
---|
Traditional Name | 1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-ol |
---|
CAS Registry Number | 128779-09-9 |
---|
SMILES | CC(CCC=C(C)C)C1CCC2(C)C3CC=C4C(CCC(O)C4(C)C)C3(C)CCC12C |
---|
InChI Identifier | InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-16-17-30(8)25-14-12-23-24(13-15-26(31)27(23,4)5)28(25,6)18-19-29(22,30)7/h10,12,21-22,24-26,31H,9,11,13-19H2,1-8H3 |
---|
InChI Key | WSPRAEIJBDUDRX-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as cucurbitacins. These are polycyclic compounds containing the tetracyclic cucurbitane nucleus skeleton, 19-(10->9b)-abeo-10alanost-5-ene (also known as 9b-methyl-19-nor lanosta-5-ene), with a variety of oxygenation functionalities at different positions. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Steroids and steroid derivatives |
---|
Sub Class | Cucurbitacins |
---|
Direct Parent | Cucurbitacins |
---|
Alternative Parents | |
---|
Substituents | - Triterpenoid
- Cucurbitacin skeleton
- Hydroxysteroid
- 3-hydroxysteroid
- 3-hydroxy-delta-5-steroid
- Delta-5-steroid
- Cyclic alcohol
- Secondary alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aliphatic homopolycyclic compound
|
---|
Molecular Framework | Aliphatic homopolycyclic compounds |
---|
External Descriptors | |
---|
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 | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatized |
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - 3beta-Cucurbita-5,24-dien-3-ol GC-MS (Non-derivatized) - 70eV, Positive | splash10-03dj-2119300000-0b59a287835643cb57c6 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3beta-Cucurbita-5,24-dien-3-ol GC-MS (1 TMS) - 70eV, Positive | splash10-00lr-3011900000-4368fb325a8b2fcbec2b | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3beta-Cucurbita-5,24-dien-3-ol 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-Cucurbita-5,24-dien-3-ol 10V, Positive-QTOF | splash10-0a6r-0003900000-c8d09ce1d255259f3593 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3beta-Cucurbita-5,24-dien-3-ol 20V, Positive-QTOF | splash10-0690-2129400000-8e83a78f94629ab7e364 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3beta-Cucurbita-5,24-dien-3-ol 40V, Positive-QTOF | splash10-0uxr-4159100000-f559ac02e59dd365761b | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3beta-Cucurbita-5,24-dien-3-ol 10V, Negative-QTOF | splash10-004i-0000900000-9d04a6a71ceb3c51a147 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3beta-Cucurbita-5,24-dien-3-ol 20V, Negative-QTOF | splash10-004i-0000900000-5d6245ed10ff1e09a115 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3beta-Cucurbita-5,24-dien-3-ol 40V, Negative-QTOF | splash10-0a4l-3009500000-f5ce0e33dee12642760b | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3beta-Cucurbita-5,24-dien-3-ol 10V, Negative-QTOF | splash10-004i-0000900000-590c9e4adfdd12b64d93 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3beta-Cucurbita-5,24-dien-3-ol 20V, Negative-QTOF | splash10-004i-0000900000-590c9e4adfdd12b64d93 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3beta-Cucurbita-5,24-dien-3-ol 40V, Negative-QTOF | splash10-00fr-1001900000-afe07e90be44478072f4 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3beta-Cucurbita-5,24-dien-3-ol 10V, Positive-QTOF | splash10-056u-9102300000-f3db0b8a6480d49b19a3 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3beta-Cucurbita-5,24-dien-3-ol 20V, Positive-QTOF | splash10-066u-9012000000-8f3ff9e8584719df188d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3beta-Cucurbita-5,24-dien-3-ol 40V, Positive-QTOF | splash10-0a4i-9452000000-59ed91872dd8373df982 | 2021-09-22 | Wishart Lab | View Spectrum |
|
---|