Dataset
![molecular Image]()
beta-Estradiol
Chemical Info
| InChI | InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 |
|---|---|
| SMILES | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O |
| InChI Key | VOXZDWNPVJITMN-ZBRFXRBCSA-N |
| Molecular Formula | C18H24O2 |
| Exact Mass | 272.178 g/mol |
Data and Resources
Metadata Information
| Field | Value |
|---|---|
| DOI | |
| License URL | |
| Source | https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Antwerp_Univ-METOX_N104728_9C9C |
| Version | |
| Author | |
| Maintainer | |
| Language | |
| MetadataCreated | 2024-01-11T09:36:26.863044 |
| MetadataModified | 2024-01-11T09:36:27.016955 |
| MetadataPublished | 2022-04-09 |
| Field | Value |
|---|---|
| Measurement Technique | liquid chromatography-mass spectrometry |
| Measurement Variables |
| Data-Source Molecule ID | Data-Source |
|---|---|
| LSM-2421 | LINCS |
| 5757 | PubChem |
| beta-estradiol | Atlas |
| estradiol | Atlas |
| 17beta-estradiol | Atlas |
| 17-beta-estradiol | Atlas |
| PD002731 | ProbesDrugs |
| 60020560 | NMRShiftDB |
| 4TI98Z838E | FDA SRS |
| 14799365 | PubChem: Thomson Pharma |
| 14799367 | PubChem: Thomson Pharma |
| Estradiol | Selleck |
| 50-28-2 | ACToR |
| 73459-61-7 | ACToR |
| estradiol | Recon |
| SCHEMBL8049 | SureChEMBL |
| ZINC000013520815 | ZINC |
| PA449503 | PharmGKB |
| 108737 | Brenda |
| HMDB0000151 | Human Metabolome Database |
| 16469 | Rhea |
| CB9131644 | ChemicalBook |
| CB2200244 | ChemicalBook |
| estradiol | DailyMed |
| 52137 | Brenda |
| 29246 | Brenda |
| 745 | Brenda |
| 50354 | Brenda |
| 57405 | Brenda |
| 148966 | Brenda |
| 48862 | Brenda |
| 2544 | Brenda |
| 55875 | Brenda |
| 55942 | Brenda |
| 1504 | Brenda |
| 897 | Brenda |
| 3109 | Brenda |
| 17675 | Brenda |
| 154416 | Brenda |
| MTBLC16469 | Metabolights |
| 491839 | eMolecules |
| 29549878 | eMolecules |
| 17292 | BindingDB |
| CB05477612 | ChemicalBook |
| ESTRADIOL | DailyMed |
| GYNODIOL | rxnorm |
| MINIVELLE | rxnorm |
| IMVEXXY | rxnorm |
| MENOSTAR | rxnorm |
| VIVELLE | rxnorm |
| ELESTRIN | rxnorm |
| CLIMARA PRO | rxnorm |
| ALORA | rxnorm |
| ESTRADIOL | rxnorm |
| CLIMARA | rxnorm |
| ESTRADIOL HEMIHYDRATE | rxnorm |
| DIVIGEL | rxnorm |
| ESTRING | rxnorm |
| ESTRACE | rxnorm |
| EVAMIST | rxnorm |
| ESTROGEL | rxnorm |
| VAGIFEM | rxnorm |
| FEMPATCH | clinicaltrials |
| IMVEXXY | clinicaltrials |
| ESTROGEL | clinicaltrials |
| EVAMIST | clinicaltrials |
| VAGIFEM | clinicaltrials |
| WC-3011 | clinicaltrials |
| WC3011 | clinicaltrials |
| GYNODIOL | clinicaltrials |
| VIVELLE | clinicaltrials |
| DIVIGEL | clinicaltrials |
| MENOSTAR | clinicaltrials |
| ESTRACE | clinicaltrials |
| ESTRADERM | clinicaltrials |
| ESTRADIOL | clinicaltrials |
| ESTRING | clinicaltrials |
| ESCLIM | clinicaltrials |
| ALORA | clinicaltrials |
| CLIMARA | clinicaltrials |
| HY-B0141 | MedChemExpress |
| 229427 | Brenda |
| 1012 | Guide to Pharmacology |
| 1013 | Guide to Pharmacology |
| J4.100I | Nikkaji |
| PIPHOO | CCDC |
| 229426 | Brenda |
| DTXSID0020573 | EPA CompTox Dashboard |
| 1057 | DrugCentral |
| LMST02010001 | LipidMaps |
| 16469 | ChEBI |
| CHEMBL135 | ChEMBL |
| SAM001247032 | NIH Clinical Collection |
| EST | PDBe |
| 12012600 | PubChem: Drugs of the Future |
| DB00783 | DrugBank |
| C00951 | KEGG Ligand |
| The data in this table is sourced from UniChem at EBI. | |