Record Information |
---|
Version | 1.0 |
---|
Creation date | 2011-09-21 00:39:22 UTC |
---|
Update date | 2015-07-21 06:57:59 UTC |
---|
Primary ID | FDB024068 |
---|
Secondary Accession Numbers | Not Available |
---|
Chemical Information |
---|
FooDB Name | 2-Methoxy-estradiol-17beta-3-glucuronide |
---|
Description | 2-Methoxy-estradiol-17beta 3-glucuronide is a natural human metabolite of 2-Methoxy-estradiol-17beta generated in the liver by UDP glucuonyltransferase.
Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. [HMDB] |
---|
CAS Number | Not Available |
---|
Structure | |
---|
Synonyms | |
---|
Predicted Properties | |
---|
Chemical Formula | C25H34O9 |
---|
IUPAC name | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(1S,10R,11S,14S,15S)-14-hydroxy-4-methoxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-5-yl]oxy}oxane-2-carboxylic acid |
---|
InChI Identifier | InChI=1S/C25H34O9/c1-25-8-7-12-13(15(25)5-6-18(25)26)4-3-11-9-17(16(32-2)10-14(11)12)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h9-10,12-13,15,18-22,24,26-29H,3-8H2,1-2H3,(H,30,31)/t12-,13+,15-,18-,19-,20-,21+,22-,24+,25-/m0/s1 |
---|
InChI Key | LLCPFVIBUZJITJ-GVEMAFOVSA-N |
---|
Isomeric SMILES | COC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3C2=C1 |
---|
Average Molecular Weight | 478.5321 |
---|
Monoisotopic Molecular Weight | 478.220282686 |
---|
Classification |
---|
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
- Hydroxysteroid
- 17-hydroxysteroid
- Estrane-skeleton
- Fatty acyl glycoside
- Fatty acyl glycoside of mono- or disaccharide
- Phenolic glycoside
- 1-o-glucuronide
- O-glucuronide
- Phenanthrene
- Glucuronic acid or derivatives
- Alkyl glycoside
- Glycosyl compound
- O-glycosyl compound
- Tetralin
- Anisole
- Beta-hydroxy acid
- Alkyl aryl ether
- Fatty acyl
- Benzenoid
- Pyran
- Hydroxy acid
- Monosaccharide
- Oxane
- Cyclic alcohol
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Polyol
- Oxacycle
- Carboxylic acid derivative
- Carboxylic acid
- Acetal
- Ether
- Organoheterocyclic compound
- Organooxygen compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Carbonyl group
- Alcohol
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic heteropolycyclic compounds |
---|
External Descriptors | |
---|
Ontology |
---|
|
Disposition | Route of exposure: Source: Biological location: |
---|
Process | Naturally occurring process: |
---|
Role | Industrial application: Biological role: |
---|
Physico-Chemical Properties |
---|
Physico-Chemical Properties - Experimental | |
---|
Spectra |
---|
Spectra | |
---|
EI-MS/GC-MS | Type | Description | Splash Key | View |
---|
Predicted GC-MS | 2-Methoxy-estradiol-17beta-3-glucuronide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-08fs-6105900000-f560fb4546aa790fff90 | Spectrum | Predicted GC-MS | 2-Methoxy-estradiol-17beta-3-glucuronide, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00c0-2231119000-4dea848130a2577fe366 | Spectrum | Predicted GC-MS | 2-Methoxy-estradiol-17beta-3-glucuronide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 2-Methoxy-estradiol-17beta-3-glucuronide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
|
---|
MS/MS | Type | Description | Splash Key | View |
---|
Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0imr-0164900000-fabd55aec7273f827637 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0f79-0294100000-acfd0524da9cd46f0019 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-1491000000-7d67c6cbf806a0d2f958 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0fc0-1213900000-32e439e20e04c6dd976c | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0ue9-3498700000-227778cad1a9cef31679 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0f79-4194000000-dfbc4d875d8d54d60ba1 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0imi-0002900000-00c8660faed36fa95040 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udr-0269700000-f97f9cc83edda570bd02 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-057i-4911200000-1e8ef60d4e035058d232 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0100900000-6f0ac8783f6b503597a6 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0zfr-3259500000-2bbfbe0abd28fb90b1d8 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0hj9-2094200000-15d055bb234534318fb9 | 2021-09-23 | View Spectrum |
|
---|
NMR | Not Available |
---|
External Links |
---|
ChemSpider ID | 391375 |
---|
ChEMBL ID | Not Available |
---|
KEGG Compound ID | C11131 |
---|
Pubchem Compound ID | 443076 |
---|
Pubchem Substance ID | Not Available |
---|
ChEBI ID | 36491 |
---|
Phenol-Explorer ID | Not Available |
---|
DrugBank ID | Not Available |
---|
HMDB ID | HMDB06765 |
---|
CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
---|
EAFUS ID | Not Available |
---|
Dr. Duke ID | Not Available |
---|
BIGG ID | Not Available |
---|
KNApSAcK ID | Not Available |
---|
HET ID | Not Available |
---|
Food Biomarker Ontology | Not Available |
---|
VMH ID | Not Available |
---|
Flavornet ID | Not Available |
---|
GoodScent ID | Not Available |
---|
SuperScent ID | Not Available |
---|
Wikipedia ID | Not Available |
---|
Phenol-Explorer Metabolite ID | Not Available |
---|
Duplicate IDS | Not Available |
---|
Old DFC IDS | Not Available |
---|
Associated Foods |
---|
|
Biological Effects and Interactions |
---|
Health Effects / Bioactivities | Not Available |
---|
Enzymes | |
---|
Pathways | Not Available |
---|
Metabolism | Not Available |
---|
Biosynthesis | Not Available |
---|
Organoleptic Properties |
---|
Flavours | Not Available |
---|
Files |
---|
MSDS | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
General Reference | Not Available |
---|
Content Reference | |
---|