Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2021-09-23 22:00:27 UTC |
---|
Update Date | 2021-09-23 22:00:27 UTC |
---|
HMDB ID | HMDB0302945 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | (+)-Royleanone |
---|
Description | (4bS,8aS)-3-hydroxy-4b,8,8-trimethyl-2-(propan-2-yl)-1,4,4b,5,6,7,8,8a,9,10-decahydrophenanthrene-1,4-dione belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review very few articles have been published on (4bS,8aS)-3-hydroxy-4b,8,8-trimethyl-2-(propan-2-yl)-1,4,4b,5,6,7,8,8a,9,10-decahydrophenanthrene-1,4-dione. |
---|
Structure | [H][C@@]12CCC3=C(C(=O)C(O)=C(C(C)C)C3=O)[C@@]1(C)CCCC2(C)C InChI=1S/C20H28O3/c1-11(2)14-16(21)12-7-8-13-19(3,4)9-6-10-20(13,5)15(12)18(23)17(14)22/h11,13,22H,6-10H2,1-5H3/t13-,20-/m0/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C20H28O3 |
---|
Average Molecular Weight | 316.4345 |
---|
Monoisotopic Molecular Weight | 316.203844762 |
---|
IUPAC Name | (4bS,8aS)-3-hydroxy-4b,8,8-trimethyl-2-(propan-2-yl)-1,4,4b,5,6,7,8,8a,9,10-decahydrophenanthrene-1,4-dione |
---|
Traditional Name | royleanone |
---|
CAS Registry Number | Not Available |
---|
SMILES | [H][C@@]12CCC3=C(C(=O)C(O)=C(C(C)C)C3=O)[C@@]1(C)CCCC2(C)C |
---|
InChI Identifier | InChI=1S/C20H28O3/c1-11(2)14-16(21)12-7-8-13-19(3,4)9-6-10-20(13,5)15(12)18(23)17(14)22/h11,13,22H,6-10H2,1-5H3/t13-,20-/m0/s1 |
---|
InChI Key | KZAPVZIQILABNM-RBZFPXEDSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Diterpenoids |
---|
Direct Parent | Diterpenoids |
---|
Alternative Parents | |
---|
Substituents | - Diterpenoid
- Abietane diterpenoid
- Phenanthrene
- Hydrophenanthrene
- Vinylogous acid
- Ketone
- Enol
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic homopolycyclic compound
|
---|
Molecular Framework | Aliphatic homopolycyclic compounds |
---|
External Descriptors | |
---|
Ontology |
---|
Not Available | Not Available |
---|
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 IndicesNot Available |
---|
| MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-Royleanone 10V, Positive-QTOF | splash10-014i-0259000000-b6656115454bdfe78a10 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-Royleanone 20V, Positive-QTOF | splash10-016r-2593000000-5f1c130a9a96eee3abd0 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-Royleanone 40V, Positive-QTOF | splash10-0kmr-4920000000-866b25a2bb2054eb3351 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-Royleanone 10V, Negative-QTOF | splash10-014i-0019000000-4681e0017049a767599c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-Royleanone 20V, Negative-QTOF | splash10-014i-0159000000-1eab2fe9dfedb199a7a6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-Royleanone 40V, Negative-QTOF | splash10-0udj-2590000000-91eb79f9e27a7015adfb | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-Royleanone 10V, Positive-QTOF | splash10-014i-0009000000-3cdabe8d2eed9a772531 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-Royleanone 20V, Positive-QTOF | splash10-014i-0398000000-4369d923536ca3ae7c44 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-Royleanone 40V, Positive-QTOF | splash10-0a4i-8970000000-4968600b2c0b8f8d87b0 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-Royleanone 10V, Negative-QTOF | splash10-014i-0009000000-d337ec43015bf5d00be6 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-Royleanone 20V, Negative-QTOF | splash10-014i-0139000000-d797c25a042df1c9e0aa | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-Royleanone 40V, Negative-QTOF | splash10-0bta-2192000000-254d6a1bc22bea276482 | 2021-10-21 | Wishart Lab | View Spectrum |
|
---|