Record Information |
---|
Version | 5.0 |
---|
Status | Detected but not Quantified |
---|
Creation Date | 2021-09-11 06:56:58 UTC |
---|
Update Date | 2021-09-26 23:01:09 UTC |
---|
HMDB ID | HMDB0249983 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | 2-[(1S,2S,4R)-2-Hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]acetic acid |
---|
Description | 2-[(1S,2S,4R)-2-Hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]acetic acid belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Based on a literature review very few articles have been published on 2-[(1S,2S,4R)-2-Hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]acetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-[(1s,2s,4r)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]acetic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-[(1S,2S,4R)-2-Hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]acetic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
---|
Structure | CC1(C)C2CCC1(CS(=O)(=O)N1CCC3(CC1)C=CC1=CC=CC=C31)C(O)(CC(O)=O)C2 InChI=1S/C25H33NO5S/c1-22(2)19-8-10-24(22,25(29,15-19)16-21(27)28)17-32(30,31)26-13-11-23(12-14-26)9-7-18-5-3-4-6-20(18)23/h3-7,9,19,29H,8,10-17H2,1-2H3,(H,27,28) |
---|
Synonyms | Value | Source |
---|
2-[(1S,2S,4R)-2-Hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]acetate | Generator | 2-[(1S,2S,4R)-2-Hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulphonylmethyl)-2-bicyclo[2.2.1]heptanyl]acetate | Generator | 2-[(1S,2S,4R)-2-Hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulphonylmethyl)-2-bicyclo[2.2.1]heptanyl]acetic acid | Generator | 2-Hydroxy-7,7-dimethyl-1-((spiro(1H-indene-1,4'-piperidin)-1'-ylsulfonyl)methyl)bicyclo(2.2.1)heptane-2-acetic acid | MeSH |
|
---|
Chemical Formula | C25H33NO5S |
---|
Average Molecular Weight | 459.6 |
---|
Monoisotopic Molecular Weight | 459.207944341 |
---|
IUPAC Name | 2-{2-hydroxy-7,7-dimethyl-1-[({spiro[indene-1,4'-piperidine]-1'-yl}sulfonyl)methyl]bicyclo[2.2.1]heptan-2-yl}acetic acid |
---|
Traditional Name | [2-hydroxy-7,7-dimethyl-1-({spiro[indene-1,4'-piperidine]-1'-ylsulfonyl}methyl)bicyclo[2.2.1]heptan-2-yl]acetic acid |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC1(C)C2CCC1(CS(=O)(=O)N1CCC3(CC1)C=CC1=CC=CC=C31)C(O)(CC(O)=O)C2 |
---|
InChI Identifier | InChI=1S/C25H33NO5S/c1-22(2)19-8-10-24(22,25(29,15-19)16-21(27)28)17-32(30,31)26-13-11-23(12-14-26)9-7-18-5-3-4-6-20(18)23/h3-7,9,19,29H,8,10-17H2,1-2H3,(H,27,28) |
---|
InChI Key | XKVDTEPESVJNPJ-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Monoterpenoids |
---|
Direct Parent | Bicyclic monoterpenoids |
---|
Alternative Parents | |
---|
Substituents | - Aromatic monoterpenoid
- Bornane monoterpenoid
- Indene
- Piperidine
- Organic sulfonic acid amide
- Organosulfonic acid amide
- Benzenoid
- Cyclic alcohol
- Organic sulfonic acid or derivatives
- Organosulfonic acid or derivatives
- Sulfonyl
- Tertiary alcohol
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Azacycle
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organic oxide
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Alcohol
- Organic nitrogen compound
- Organic oxygen compound
- Carbonyl group
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic heteropolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | 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 IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
---|
2-[(1S,2S,4R)-2-Hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]acetic acid | CC1(C)C2CCC1(CS(=O)(=O)N1CCC3(CC1)C=CC1=CC=CC=C31)C(O)(CC(O)=O)C2 | 5830.9 | Standard polar | 33892256 | 2-[(1S,2S,4R)-2-Hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]acetic acid | CC1(C)C2CCC1(CS(=O)(=O)N1CCC3(CC1)C=CC1=CC=CC=C31)C(O)(CC(O)=O)C2 | 3423.0 | Standard non polar | 33892256 | 2-[(1S,2S,4R)-2-Hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]acetic acid | CC1(C)C2CCC1(CS(=O)(=O)N1CCC3(CC1)C=CC1=CC=CC=C31)C(O)(CC(O)=O)C2 | 3702.0 | Semi standard non polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - 2-[(1S,2S,4R)-2-Hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]acetic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-0036-1912100000-4217997bf11d053b844f | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-[(1S,2S,4R)-2-Hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]acetic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-[(1S,2S,4R)-2-Hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]acetic acid GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-[(1S,2S,4R)-2-Hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]acetic acid GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-[(1S,2S,4R)-2-Hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]acetic acid GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-[(1S,2S,4R)-2-Hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]acetic acid GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-[(1S,2S,4R)-2-Hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]acetic acid GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-[(1S,2S,4R)-2-Hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]acetic acid GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-[(1S,2S,4R)-2-Hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]acetic acid 10V, Positive-QTOF | splash10-03di-0000900000-08ffb2c99f678560ace8 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-[(1S,2S,4R)-2-Hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]acetic acid 20V, Positive-QTOF | splash10-0bt9-0009600000-dceb92044f96410fb2c3 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-[(1S,2S,4R)-2-Hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]acetic acid 40V, Positive-QTOF | splash10-000f-0911200000-b7a20d16d5d241806cfa | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-[(1S,2S,4R)-2-Hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]acetic acid 10V, Negative-QTOF | splash10-0a4i-0000900000-f1652c552e4a8923bb35 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-[(1S,2S,4R)-2-Hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]acetic acid 20V, Negative-QTOF | splash10-0a4i-2200900000-08d9caee881c95e922a9 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-[(1S,2S,4R)-2-Hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]acetic acid 40V, Negative-QTOF | splash10-001i-4956700000-f58144675f6303bc238f | 2021-10-12 | Wishart Lab | View Spectrum |
|
---|