Record Information |
---|
Version | 5.0 |
---|
Status | Detected but not Quantified |
---|
Creation Date | 2021-09-11 18:41:17 UTC |
---|
Update Date | 2021-09-26 23:14:09 UTC |
---|
HMDB ID | HMDB0257657 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | 2-[(3S,8R,9S,10R,13S,14S)-10,13-Dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid |
---|
Description | 2-[2,15-dimethyl-14-(pyridin-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-7,13-dien-5-yl]acetic acid belongs to the class of organic compounds known as androstane steroids. These are steroids with a structure based on the 19-carbon androstane skeleton. Based on a literature review very few articles have been published on 2-[2,15-dimethyl-14-(pyridin-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-7,13-dien-5-yl]acetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-[(3s,8r,9s,10r,13s,14s)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1h-cyclopenta[a]phenanthren-3-yl]acetic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-[(3S,8R,9S,10R,13S,14S)-10,13-Dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]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 | CC12CCC3C(CC=C4CC(CC(O)=O)CCC34C)C1CC=C2C1=CN=CC=C1 InChI=1S/C26H33NO2/c1-25-11-9-17(15-24(28)29)14-19(25)5-6-20-22-8-7-21(18-4-3-13-27-16-18)26(22,2)12-10-23(20)25/h3-5,7,13,16-17,20,22-23H,6,8-12,14-15H2,1-2H3,(H,28,29) |
---|
Synonyms | Value | Source |
---|
2-[2,15-Dimethyl-14-(pyridin-3-yl)tetracyclo[8.7.0.0,.0,]heptadeca-7,13-dien-5-yl]acetate | Generator | 2-[(3S,8R,9S,10R,13S,14S)-10,13-Dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]acetate | Generator |
|
---|
Chemical Formula | C26H33NO2 |
---|
Average Molecular Weight | 391.555 |
---|
Monoisotopic Molecular Weight | 391.251129307 |
---|
IUPAC Name | 2-[2,15-dimethyl-14-(pyridin-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,13-dien-5-yl]acetic acid |
---|
Traditional Name | [2,15-dimethyl-14-(pyridin-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,13-dien-5-yl]acetic acid |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC12CCC3C(CC=C4CC(CC(O)=O)CCC34C)C1CC=C2C1=CN=CC=C1 |
---|
InChI Identifier | InChI=1S/C26H33NO2/c1-25-11-9-17(15-24(28)29)14-19(25)5-6-20-22-8-7-21(18-4-3-13-27-16-18)26(22,2)12-10-23(20)25/h3-5,7,13,16-17,20,22-23H,6,8-12,14-15H2,1-2H3,(H,28,29) |
---|
InChI Key | XVUVTBXRRNCXAB-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as androstane steroids. These are steroids with a structure based on the 19-carbon androstane skeleton. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Steroids and steroid derivatives |
---|
Sub Class | Androstane steroids |
---|
Direct Parent | Androstane steroids |
---|
Alternative Parents | |
---|
Substituents | - Androstane-skeleton
- Delta-5-steroid
- Pyridine
- Heteroaromatic compound
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Organoheterocyclic compound
- Azacycle
- Organonitrogen compound
- Carbonyl group
- Organic oxygen compound
- Organooxygen compound
- Organic oxide
- Organic nitrogen compound
- Hydrocarbon derivative
- 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 SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
---|
DeepCCS | [M-2H]- | 230.729 | 30932474 | DeepCCS | [M+Na]+ | 207.02 | 30932474 |
Predicted Kovats Retention IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
---|
2-[(3S,8R,9S,10R,13S,14S)-10,13-Dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid | CC12CCC3C(CC=C4CC(CC(O)=O)CCC34C)C1CC=C2C1=CN=CC=C1 | 4239.5 | Standard polar | 33892256 | 2-[(3S,8R,9S,10R,13S,14S)-10,13-Dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid | CC12CCC3C(CC=C4CC(CC(O)=O)CCC34C)C1CC=C2C1=CN=CC=C1 | 3358.0 | Standard non polar | 33892256 | 2-[(3S,8R,9S,10R,13S,14S)-10,13-Dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid | CC12CCC3C(CC=C4CC(CC(O)=O)CCC34C)C1CC=C2C1=CN=CC=C1 | 3520.5 | Semi standard non polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - 2-[(3S,8R,9S,10R,13S,14S)-10,13-Dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-01t9-0249000000-f51267867d2b19611bde | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-[(3S,8R,9S,10R,13S,14S)-10,13-Dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]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-[(3S,8R,9S,10R,13S,14S)-10,13-Dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-[(3S,8R,9S,10R,13S,14S)-10,13-Dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum |
|
---|