Record Information |
---|
Version | 1.0 |
---|
Creation Date | 2016-05-25 18:39:13 UTC |
---|
Update Date | 2016-11-09 01:17:32 UTC |
---|
Accession Number | CHEM022549 |
---|
Identification |
---|
Common Name | 3-alpha,20-alpha-Dihydroxy-5-beta-pregnane 3-glucuronide |
---|
Class | Small Molecule |
---|
Description | |
---|
Contaminant Sources | - FooDB Chemicals
- HMDB Contaminants - Urine
|
---|
Contaminant Type | Not Available |
---|
Chemical Structure | |
---|
Synonyms | Value | Source |
---|
3-a,20-a-Dihydroxy-5-b-pregnane 3-glucuronide | Generator | 3-Α,20-α-dihydroxy-5-β-pregnane 3-glucuronide | Generator | 20 alpha-Hydroxy-5 beta-pregnan-3 alpha-yl-beta-D-glucopyranosiduronic acid | MeSH | 5 beta-Pregnane-3 alpha, 20 alpha-diol-3 alpha-glucuronide | MeSH | Pregnanediol-3-glucuronide | MeSH | Pregnanediol-3 alpha-glucuronide | MeSH | Pregnanediol-3 alpha-glucuronide, (3alpha,5alpha,20S)-isomer | MeSH | 3alpha,20alpha-Dihydroxy-5beta-pregnane 3-glucuronide | HMDB | 5beta-Pregnane-3alpha,20alpha-diol glucuronide | HMDB |
|
---|
Chemical Formula | C27H44O8 |
---|
Average Molecular Mass | 496.634 g/mol |
---|
Monoisotopic Mass | 496.304 g/mol |
---|
CAS Registry Number | Not Available |
---|
IUPAC Name | 3,4,5-trihydroxy-6-{[14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}oxane-2-carboxylic acid |
---|
Traditional Name | 3,4,5-trihydroxy-6-{[14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}oxane-2-carboxylic acid |
---|
SMILES | CC(O)C1CCC2C3CCC4CC(CCC4(C)C3CCC12C)OC1OC(C(O)C(O)C1O)C(O)=O |
---|
InChI Identifier | InChI=1S/C27H44O8/c1-13(28)17-6-7-18-16-5-4-14-12-15(8-10-26(14,2)19(16)9-11-27(17,18)3)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h13-23,25,28-31H,4-12H2,1-3H3,(H,32,33) |
---|
InChI Key | ZFFFJLDTCLJDHL-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | belongs to the class of organic compounds known as steroid glucuronide conjugates. These are sterol lipids containing a glucuronide moiety linked to the steroid skeleton. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Steroids and steroid derivatives |
---|
Sub Class | Steroidal glycosides |
---|
Direct Parent | Steroid glucuronide conjugates |
---|
Alternative Parents | |
---|
Substituents | - Steroid-glucuronide-skeleton
- 20-hydroxysteroid
- Pregnane-skeleton
- Hydroxysteroid
- 1-o-glucuronide
- O-glucuronide
- Glucuronic acid or derivatives
- Glycosyl compound
- O-glycosyl compound
- Beta-hydroxy acid
- Pyran
- Oxane
- Hydroxy acid
- Monosaccharide
- Secondary alcohol
- Organoheterocyclic compound
- Polyol
- Carboxylic acid derivative
- Carboxylic acid
- Acetal
- Oxacycle
- Monocarboxylic acid or derivatives
- Carbonyl group
- Organooxygen compound
- Organic oxygen compound
- Organic oxide
- Alcohol
- Hydrocarbon derivative
- Aliphatic heteropolycyclic compound
|
---|
Molecular Framework | Aliphatic heteropolycyclic 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 GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-004i-4122900000-7e22c88b3fd9ba07e20b | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive | splash10-0h00-2162139000-883709044115565a0c6d | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0umj-0129800000-0d59ade653b8fb96b9bc | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0uk9-0229100000-4ecc43e457fb8862adc8 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0w90-0494000000-72359c56cb5b7db47036 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0fr2-1106900000-08ac183a8e920e9b73ea | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0uxr-1219300000-b1547008deb27628e804 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0gb9-4139000000-d9eee9323f0ccb5bc10f | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0010900000-e7c2a79badcc4e30915c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0394200000-5f95da51c875d646287c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ab9-1906200000-0c2aa4fdf67321be21f9 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0000900000-b159b63ea90ebf7f9391 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-056s-3102900000-ba6f5e566967c5b66907 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-9004400000-6ae6654bba488559363a | 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 | HMDB0010352 |
---|
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 | 2769991 |
---|
ChEBI ID | 168999 |
---|
PubChem Compound ID | 3531157 |
---|
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 |
---|