| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2016-08-06 05:39:42 UTC |
|---|
| Update Date | 2016-08-06 20:10:55 UTC |
|---|
| Lmdb | LMDB01016 |
|---|
| Secondary Accession Numbers | None |
|---|
| Metabolite Identification |
|---|
| Common Name | Dehydroepiandrosterone 3-glucuronide |
|---|
| Description | Dehydroepiandrosterone 3-glucuronide 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. Thus, dehydroepiandrosterone 3-glucuronide is considered to be a steroid conjugate lipid molecule. Dehydroepiandrosterone 3-glucuronide is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. |
|---|
| Structure | |
|---|
| Synonyms | | Value | Source |
|---|
| Dehydroepiandrosterone glucopyranuronoside | ChEBI | | Dehydroisoandrosterone glucopyranuronoside | ChEBI | | 3-(Glucuronide)-(3-beta)-androst-5-en-17-one | HMDB | | Dehydroepiandrosterone 3-beta-D-glucuronide | HMDB | | Dehydroepiandrosterone 3-glucuronoside | HMDB |
|
|---|
| Chemical Formula | C25H36O8 |
|---|
| Average Molecular Weight | 464.5485 |
|---|
| Monoisotopic Molecular Weight | 464.241018128 |
|---|
| IUPAC Name | (2S,3S,4S,5R,6R)-6-{[(1S,2R,5S,10R,11S,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid |
|---|
| Traditional Name | (2S,3S,4S,5R,6R)-6-{[(1S,2R,5S,10R,11S,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O |
|---|
| InChI Identifier | InChI=1S/C25H36O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h3,13-16,18-21,23,27-29H,4-11H2,1-2H3,(H,30,31)/t13-,14-,15-,16-,18-,19-,20+,21-,23+,24-,25-/m0/s1 |
|---|
| InChI Key | GLONBVCUAVPJFV-PCDHEYSGSA-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
- Androstane-skeleton
- 17-oxosteroid
- Oxosteroid
- Delta-5-steroid
- 1-o-glucuronide
- O-glucuronide
- Glucuronic acid or derivatives
- Hexose monosaccharide
- Glycosyl compound
- O-glycosyl compound
- Beta-hydroxy acid
- Pyran
- Hydroxy acid
- Monosaccharide
- Oxane
- Ketone
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Oxacycle
- Polyol
- Carboxylic acid
- Carboxylic acid derivative
- Organoheterocyclic compound
- Acetal
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Alcohol
- Organic oxygen compound
- Organooxygen compound
- Aliphatic heteropolycyclic compound
|
|---|
| Molecular Framework | Aliphatic heteropolycyclic compounds |
|---|
| External Descriptors | |
|---|
| Ontology |
|---|
| Status | Detected but not Quantified |
|---|
| Origin | Not Available |
|---|
| Biofunction | Not Available |
|---|
| Application | Not Available |
|---|
| Cellular locations | Not Available |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Experimental 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 |
|
|---|
| Predicted Properties | |
|---|
| Spectra |
|---|
| Spectra | | Spectrum Type | Description | Splash Key | View |
|---|
| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-002s-6264900000-e429a8eec8c17e65edcf | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive | splash10-014i-3136119000-bf1152831f644ae65431 | 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 | splash10-00rj-0190600000-5a501cb9f2f64d24a28b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0079-0290000000-de6f2a0f1b8c12b6ab98 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00rl-0490000000-d30c89e988b3cafb1d50 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03y0-1260900000-ad0963b4f8cf5df4a6fe | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-1290200000-e4a4467f431a4e95469b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000i-4190000000-b0f801fe14114db9c2e4 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0000900000-110750f995e3b1fa4b2f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03dr-5241900000-9ba5d03c7029e368446e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4u-9043100000-450f6faddf4ea0a97b05 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0000900000-f07e0b512c30719b0822 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0fka-0391400000-f20b743af3cb3d13b73c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-2905000000-0d9c6acf46b457e21820 | Spectrum |
|
|---|
