Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-11 21:07:19 UTC |
---|
Update Date | 2022-03-07 02:54:45 UTC |
---|
HMDB ID | HMDB0036053 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | (3beta,9beta)-7-Drimene-3,11,12-triol |
---|
Description | (3beta,9beta)-7-Drimene-3,11,12-triol belongs to the class of organic compounds known as cyclic alcohols and derivatives. These are organic compounds containing an aliphatic ring substituted with at least one hydroxyl group (3beta,9beta)-7-Drimene-3,11,12-triol has been detected, but not quantified in, a few different foods, such as common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make (3beta,9beta)-7-drimene-3,11,12-triol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (3beta,9beta)-7-Drimene-3,11,12-triol. |
---|
Structure | CC1(C)C(O)CCC2(C)C(CO)C(CO)=CCC12 InChI=1S/C15H26O3/c1-14(2)12-5-4-10(8-16)11(9-17)15(12,3)7-6-13(14)18/h4,11-13,16-18H,5-9H2,1-3H3 |
---|
Synonyms | Value | Source |
---|
(3b,9b)-7-Drimene-3,11,12-triol | Generator | (3Β,9β)-7-drimene-3,11,12-triol | Generator | [1R-(1alpha,4Abeta,6alpha,8aalpha)]-1,4,4a,5,6,7,8,8a-octahydro-6-hydroxy-5,5,8a-trimethyl-1,2-naphthalenedimethanol | HMDB |
|
---|
Chemical Formula | C15H26O3 |
---|
Average Molecular Weight | 254.3651 |
---|
Monoisotopic Molecular Weight | 254.188194698 |
---|
IUPAC Name | 5,6-bis(hydroxymethyl)-1,1,4a-trimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-ol |
---|
Traditional Name | 5,6-bis(hydroxymethyl)-1,1,4a-trimethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-ol |
---|
CAS Registry Number | 101470-79-5 |
---|
SMILES | CC1(C)C(O)CCC2(C)C(CO)C(CO)=CCC12 |
---|
InChI Identifier | InChI=1S/C15H26O3/c1-14(2)12-5-4-10(8-16)11(9-17)15(12,3)7-6-13(14)18/h4,11-13,16-18H,5-9H2,1-3H3 |
---|
InChI Key | FLJVCTAWIDPKTG-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as cyclic alcohols and derivatives. These are organic compounds containing an aliphatic ring substituted with at least one hydroxyl group. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic oxygen compounds |
---|
Class | Organooxygen compounds |
---|
Sub Class | Alcohols and polyols |
---|
Direct Parent | Cyclic alcohols and derivatives |
---|
Alternative Parents | |
---|
Substituents | - Cyclic alcohol
- Secondary alcohol
- Hydrocarbon derivative
- Primary alcohol
- 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 | 165 - 166 °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,9beta)-7-Drimene-3,11,12-triol,1TMS,isomer #1 | CC1(C)C(O[Si](C)(C)C)CCC2(C)C(CO)C(CO)=CCC12 | 2188.1 | Semi standard non polar | 33892256 | (3beta,9beta)-7-Drimene-3,11,12-triol,1TMS,isomer #2 | CC1(C)C(O)CCC2(C)C(CO[Si](C)(C)C)C(CO)=CCC12 | 2229.1 | Semi standard non polar | 33892256 | (3beta,9beta)-7-Drimene-3,11,12-triol,1TMS,isomer #3 | CC1(C)C(O)CCC2(C)C(CO)C(CO[Si](C)(C)C)=CCC12 | 2198.9 | Semi standard non polar | 33892256 | (3beta,9beta)-7-Drimene-3,11,12-triol,2TMS,isomer #1 | CC1(C)C(O[Si](C)(C)C)CCC2(C)C(CO[Si](C)(C)C)C(CO)=CCC12 | 2187.6 | Semi standard non polar | 33892256 | (3beta,9beta)-7-Drimene-3,11,12-triol,2TMS,isomer #2 | CC1(C)C(O[Si](C)(C)C)CCC2(C)C(CO)C(CO[Si](C)(C)C)=CCC12 | 2192.5 | Semi standard non polar | 33892256 | (3beta,9beta)-7-Drimene-3,11,12-triol,2TMS,isomer #3 | CC1(C)C(O)CCC2(C)C(CO[Si](C)(C)C)C(CO[Si](C)(C)C)=CCC12 | 2223.6 | Semi standard non polar | 33892256 | (3beta,9beta)-7-Drimene-3,11,12-triol,3TMS,isomer #1 | CC1(C)C(O[Si](C)(C)C)CCC2(C)C(CO[Si](C)(C)C)C(CO[Si](C)(C)C)=CCC12 | 2209.7 | Semi standard non polar | 33892256 | (3beta,9beta)-7-Drimene-3,11,12-triol,1TBDMS,isomer #1 | CC1(C)C(O[Si](C)(C)C(C)(C)C)CCC2(C)C(CO)C(CO)=CCC12 | 2432.3 | Semi standard non polar | 33892256 | (3beta,9beta)-7-Drimene-3,11,12-triol,1TBDMS,isomer #2 | CC1(C)C(O)CCC2(C)C(CO[Si](C)(C)C(C)(C)C)C(CO)=CCC12 | 2489.7 | Semi standard non polar | 33892256 | (3beta,9beta)-7-Drimene-3,11,12-triol,1TBDMS,isomer #3 | CC1(C)C(O)CCC2(C)C(CO)C(CO[Si](C)(C)C(C)(C)C)=CCC12 | 2469.4 | Semi standard non polar | 33892256 | (3beta,9beta)-7-Drimene-3,11,12-triol,2TBDMS,isomer #1 | CC1(C)C(O[Si](C)(C)C(C)(C)C)CCC2(C)C(CO[Si](C)(C)C(C)(C)C)C(CO)=CCC12 | 2642.6 | Semi standard non polar | 33892256 | (3beta,9beta)-7-Drimene-3,11,12-triol,2TBDMS,isomer #2 | CC1(C)C(O[Si](C)(C)C(C)(C)C)CCC2(C)C(CO)C(CO[Si](C)(C)C(C)(C)C)=CCC12 | 2639.2 | Semi standard non polar | 33892256 | (3beta,9beta)-7-Drimene-3,11,12-triol,2TBDMS,isomer #3 | CC1(C)C(O)CCC2(C)C(CO[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=CCC12 | 2718.1 | Semi standard non polar | 33892256 | (3beta,9beta)-7-Drimene-3,11,12-triol,3TBDMS,isomer #1 | CC1(C)C(O[Si](C)(C)C(C)(C)C)CCC2(C)C(CO[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=CCC12 | 2893.0 | Semi standard non polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - (3beta,9beta)-7-Drimene-3,11,12-triol GC-MS (Non-derivatized) - 70eV, Positive | splash10-0079-0790000000-7f925817159dd1924993 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3beta,9beta)-7-Drimene-3,11,12-triol GC-MS (3 TMS) - 70eV, Positive | splash10-0a4i-3019800000-f356f82c224f11575a99 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3beta,9beta)-7-Drimene-3,11,12-triol 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,9beta)-7-Drimene-3,11,12-triol 10V, Positive-QTOF | splash10-00kr-0090000000-7ccba86f2ca726c75f14 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3beta,9beta)-7-Drimene-3,11,12-triol 20V, Positive-QTOF | splash10-014r-0390000000-82a2c638b15f4c891cdd | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3beta,9beta)-7-Drimene-3,11,12-triol 40V, Positive-QTOF | splash10-066r-2930000000-9015136a04f85b62adf2 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3beta,9beta)-7-Drimene-3,11,12-triol 10V, Negative-QTOF | splash10-0udi-0090000000-850177b4515390a92498 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3beta,9beta)-7-Drimene-3,11,12-triol 20V, Negative-QTOF | splash10-0kg9-0090000000-86d8448c813ee0e11fc3 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3beta,9beta)-7-Drimene-3,11,12-triol 40V, Negative-QTOF | splash10-052f-1980000000-ca336b5249ab518228e6 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3beta,9beta)-7-Drimene-3,11,12-triol 10V, Positive-QTOF | splash10-0a4i-0090000000-26d6e75df60b55a24104 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3beta,9beta)-7-Drimene-3,11,12-triol 20V, Positive-QTOF | splash10-000i-2940000000-e1b320259daad9ab9b80 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3beta,9beta)-7-Drimene-3,11,12-triol 40V, Positive-QTOF | splash10-0uxr-9420000000-8b0a572a363c32243cfa | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3beta,9beta)-7-Drimene-3,11,12-triol 10V, Negative-QTOF | splash10-0udi-0090000000-de70c161715abc959607 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3beta,9beta)-7-Drimene-3,11,12-triol 20V, Negative-QTOF | splash10-0uk9-0090000000-fe4413f66b8c4df7b137 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3beta,9beta)-7-Drimene-3,11,12-triol 40V, Negative-QTOF | splash10-05fr-0190000000-7de79b6281289c93f146 | 2021-09-25 | Wishart Lab | View Spectrum |
|
---|