Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-12 00:47:23 UTC |
---|
Update Date | 2022-03-07 02:56:10 UTC |
---|
HMDB ID | HMDB0039362 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | 3,7-Dihydroxy-25-methoxycucurbita-5,23-dien-19-al |
---|
Description | 3,7-Dihydroxy-25-methoxycucurbita-5,23-dien-19-al 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. 3,7-Dihydroxy-25-methoxycucurbita-5,23-dien-19-al is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | COC(C)(C)\C=C\CC(C)C1CCC2(C)C3C(O)C=C4C(CCC(O)C4(C)C)C3(CCC12C)C=O InChI=1S/C31H50O4/c1-20(10-9-14-27(2,3)35-8)21-13-15-30(7)26-24(33)18-23-22(11-12-25(34)28(23,4)5)31(26,19-32)17-16-29(21,30)6/h9,14,18-22,24-26,33-34H,10-13,15-17H2,1-8H3/b14-9+ |
---|
Synonyms | Not Available |
---|
Chemical Formula | C31H50O4 |
---|
Average Molecular Weight | 486.7263 |
---|
Monoisotopic Molecular Weight | 486.370910088 |
---|
IUPAC Name | 5,9-dihydroxy-14-[(4E)-6-methoxy-6-methylhept-4-en-2-yl]-6,6,11,15-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-1-carbaldehyde |
---|
Traditional Name | 5,9-dihydroxy-14-[(4E)-6-methoxy-6-methylhept-4-en-2-yl]-6,6,11,15-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-1-carbaldehyde |
---|
CAS Registry Number | Not Available |
---|
SMILES | COC(C)(C)\C=C\CC(C)C1CCC2(C)C3C(O)C=C4C(CCC(O)C4(C)C)C3(CCC12C)C=O |
---|
InChI Identifier | InChI=1S/C31H50O4/c1-20(10-9-14-27(2,3)35-8)21-13-15-30(7)26-24(33)18-23-22(11-12-25(34)28(23,4)5)31(26,19-32)17-16-29(21,30)6/h9,14,18-22,24-26,33-34H,10-13,15-17H2,1-8H3/b14-9+ |
---|
InChI Key | AEUOCNAZOMRXEC-NTEUORMPSA-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 | Not Available |
---|
Substituents | Not Available |
---|
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 | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
---|
3,7-Dihydroxy-25-methoxycucurbita-5,23-dien-19-al,1TMS,isomer #1 | COC(C)(C)/C=C/CC(C)C1CCC2(C)C3C(O[Si](C)(C)C)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C | 3788.6 | Semi standard non polar | 33892256 | 3,7-Dihydroxy-25-methoxycucurbita-5,23-dien-19-al,1TMS,isomer #2 | COC(C)(C)/C=C/CC(C)C1CCC2(C)C3C(O)C=C4C(CCC(O[Si](C)(C)C)C4(C)C)C3(C=O)CCC12C | 3778.0 | Semi standard non polar | 33892256 | 3,7-Dihydroxy-25-methoxycucurbita-5,23-dien-19-al,2TMS,isomer #1 | COC(C)(C)/C=C/CC(C)C1CCC2(C)C3C(O[Si](C)(C)C)C=C4C(CCC(O[Si](C)(C)C)C4(C)C)C3(C=O)CCC12C | 3707.5 | Semi standard non polar | 33892256 | 3,7-Dihydroxy-25-methoxycucurbita-5,23-dien-19-al,1TBDMS,isomer #1 | COC(C)(C)/C=C/CC(C)C1CCC2(C)C3C(O[Si](C)(C)C(C)(C)C)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C | 4014.1 | Semi standard non polar | 33892256 | 3,7-Dihydroxy-25-methoxycucurbita-5,23-dien-19-al,1TBDMS,isomer #2 | COC(C)(C)/C=C/CC(C)C1CCC2(C)C3C(O)C=C4C(CCC(O[Si](C)(C)C(C)(C)C)C4(C)C)C3(C=O)CCC12C | 3995.8 | Semi standard non polar | 33892256 | 3,7-Dihydroxy-25-methoxycucurbita-5,23-dien-19-al,2TBDMS,isomer #1 | COC(C)(C)/C=C/CC(C)C1CCC2(C)C3C(O[Si](C)(C)C(C)(C)C)C=C4C(CCC(O[Si](C)(C)C(C)(C)C)C4(C)C)C3(C=O)CCC12C | 4128.9 | Semi standard non polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - 3,7-Dihydroxy-25-methoxycucurbita-5,23-dien-19-al GC-MS (Non-derivatized) - 70eV, Positive | splash10-05fr-0211900000-a995b22ea34d77f4fbf8 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3,7-Dihydroxy-25-methoxycucurbita-5,23-dien-19-al GC-MS (2 TMS) - 70eV, Positive | splash10-014i-2110039000-74d89ed583f453a2c130 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3,7-Dihydroxy-25-methoxycucurbita-5,23-dien-19-al GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3,7-Dihydroxy-25-methoxycucurbita-5,23-dien-19-al 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 - 3,7-Dihydroxy-25-methoxycucurbita-5,23-dien-19-al 10V, Positive-QTOF | splash10-014r-0000900000-61e7dddfc1aeff51558c | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,7-Dihydroxy-25-methoxycucurbita-5,23-dien-19-al 20V, Positive-QTOF | splash10-0fri-0105900000-4c5669f3002f0eb89b6d | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,7-Dihydroxy-25-methoxycucurbita-5,23-dien-19-al 40V, Positive-QTOF | splash10-015i-5369500000-c67e7d26de3f87e60e2c | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,7-Dihydroxy-25-methoxycucurbita-5,23-dien-19-al 10V, Negative-QTOF | splash10-000i-0000900000-45dcc539bb0a34bfeec4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,7-Dihydroxy-25-methoxycucurbita-5,23-dien-19-al 20V, Negative-QTOF | splash10-00kr-0000900000-946446d031dfe7dc4f2e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,7-Dihydroxy-25-methoxycucurbita-5,23-dien-19-al 40V, Negative-QTOF | splash10-0f79-2000900000-28e07ce4b92bb0c36e18 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,7-Dihydroxy-25-methoxycucurbita-5,23-dien-19-al 10V, Negative-QTOF | splash10-000i-0000900000-c71f3708f0e37ea3929a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,7-Dihydroxy-25-methoxycucurbita-5,23-dien-19-al 20V, Negative-QTOF | splash10-000i-0000900000-4e8fba26794f24c513fb | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,7-Dihydroxy-25-methoxycucurbita-5,23-dien-19-al 40V, Negative-QTOF | splash10-0w29-0001900000-60fb112d2e2dbf9518e9 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,7-Dihydroxy-25-methoxycucurbita-5,23-dien-19-al 10V, Positive-QTOF | splash10-0a4i-0604900000-096db6ec69e404ae362c | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,7-Dihydroxy-25-methoxycucurbita-5,23-dien-19-al 20V, Positive-QTOF | splash10-0ce9-8906400000-3628a43a77ace8306d2a | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,7-Dihydroxy-25-methoxycucurbita-5,23-dien-19-al 40V, Positive-QTOF | splash10-066s-5906000000-8e961e553062ea779d21 | 2021-09-25 | Wishart Lab | View Spectrum |
|
---|