Record Information |
---|
Version | 1.0 |
---|
Creation Date | 2016-06-03 13:23:36 UTC |
---|
Update Date | 2016-11-09 01:23:21 UTC |
---|
Accession Number | CHEM045524 |
---|
Identification |
---|
Common Name | 17β-hydroxy-17-(3-hydroxy-1-propynyl)androst-4-ene-3-one |
---|
Class | Small Molecule |
---|
Description | |
---|
Contaminant Sources | |
---|
Contaminant Type | Not Available |
---|
Chemical Structure | |
---|
Synonyms | Not Available |
---|
Chemical Formula | C22H30O3 |
---|
Average Molecular Mass | 342.479 g/mol |
---|
Monoisotopic Mass | 342.219 g/mol |
---|
CAS Registry Number | 55542-26-2 |
---|
IUPAC Name | (1S,2R,10R,11S,15S)-14-hydroxy-14-(3-hydroxyprop-1-yn-1-yl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one |
---|
Traditional Name | (1S,2R,10R,11S,15S)-14-hydroxy-14-(3-hydroxyprop-1-yn-1-yl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one |
---|
SMILES | [H][C@@]12CCC(O)(C#CCO)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C |
---|
InChI Identifier | InChI=1S/C22H30O3/c1-20-10-6-16(24)14-15(20)4-5-17-18(20)7-11-21(2)19(17)8-12-22(21,25)9-3-13-23/h14,17-19,23,25H,4-8,10-13H2,1-2H3/t17-,18+,19+,20+,21+,22?/m1/s1 |
---|
InChI Key | GBFFSHZRGVVSDW-ASWBSXDLSA-N |
---|
Chemical Taxonomy |
---|
Description | belongs to the class of organic compounds known as androgens and derivatives. These are 3-hydroxylated C19 steroid hormones. They are known to favor the development of masculine characteristics. They also show profound effects on scalp and body hair in humans. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Steroids and steroid derivatives |
---|
Sub Class | Androstane steroids |
---|
Direct Parent | Androgens and derivatives |
---|
Alternative Parents | |
---|
Substituents | - Androgen-skeleton
- 17-hydroxysteroid
- Oxosteroid
- Hydroxysteroid
- 3-oxosteroid
- 3-oxo-delta-4-steroid
- Delta-4-steroid
- Cyclohexenone
- Ynone
- Tertiary alcohol
- Cyclic alcohol
- Cyclic ketone
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic homopolycyclic compound
|
---|
Molecular Framework | Aliphatic homopolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Biological Properties |
---|
Status | Detected and Not Quantified |
---|
Origin | Not Available |
---|
Cellular Locations | Not Available |
---|
Biofluid Locations | Not Available |
---|
Tissue Locations | Not Available |
---|
Pathways | Not Available |
---|
Applications | Not Available |
---|
Biological Roles | Not Available |
---|
Chemical Roles | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Appearance | Not Available |
---|
Experimental Properties | Property | Value |
---|
Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
|
---|
Predicted Properties | |
---|
Spectra |
---|
Spectra | Spectrum Type | Description | Splash Key | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004l-0009000000-20d71d586c96188d7108 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-002f-3197000000-be658ca75b6f733b4852 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0pvr-1290000000-9402af73903f248866e2 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0019000000-a4adc8ae2d76b175a33c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01ox-1019000000-43d014cd977f55a0eb73 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052f-4093000000-4af35974d1ce4ae996da | Spectrum |
|
---|
Toxicity Profile |
---|
Route of Exposure | Not Available |
---|
Mechanism of Toxicity | Not Available |
---|
Metabolism | Not Available |
---|
Toxicity Values | Not Available |
---|
Lethal Dose | Not Available |
---|
Carcinogenicity (IARC Classification) | Not Available |
---|
Uses/Sources | Not Available |
---|
Minimum Risk Level | Not Available |
---|
Health Effects | Not Available |
---|
Symptoms | Not Available |
---|
Treatment | Not Available |
---|
Concentrations |
---|
| Not Available |
---|
External Links |
---|
DrugBank ID | Not Available |
---|
HMDB ID | Not Available |
---|
FooDB ID | Not Available |
---|
Phenol Explorer ID | Not Available |
---|
KNApSAcK ID | Not Available |
---|
BiGG ID | Not Available |
---|
BioCyc ID | Not Available |
---|
METLIN ID | Not Available |
---|
PDB ID | Not Available |
---|
Wikipedia Link | Not Available |
---|
Chemspider ID | Not Available |
---|
ChEBI ID | Not Available |
---|
PubChem Compound ID | 6453203 |
---|
Kegg Compound ID | Not Available |
---|
YMDB ID | Not Available |
---|
ECMDB ID | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
MSDS | Not Available |
---|
General References | Not Available |
---|