Estrone
fo-99ead0150e7d79e3
Identity
- Type
- Neutral molecule
- CAS
- 53-16-7
- EC
- 200-164-5
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 58 across every transformer
Structure
This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.
Alternative labels
61- (+)-Estrone
- (8R,9S,13S,14S)-3-Hydroxy-13-methyl-6,7,8,9,11,12,13,14,15,16-decahydro-17H-cyclopenta[a]phenanthren-17-one
- 1,3,5(10)-Estratrien-3-ol-17-one
- 3-Hydroxy-1,3,5(10)-estratrien-17-one
- 3-Hydroxy-17-keto-estra-1,3,5-triene
- 3-hydroxyestra-1,3,5(10)-trien-17-one
- 3-Hydroxyestra-1,3,5(10)-triene-17-one
- 3-Hydroxyoestra-1,3,5(10)-trien-17-one
- Aquacrine
- Crinovaryl
- Cristallovar
- Crystogen
- Destrone
- Disynformon
- Endofolliculina
- Estra-1,3,5(10)-trien-17-one, 3-hydroxy-
- Estron
- Estrovarin
- Estrugenone
- Estrusol
- Femestrone Inj.
- Femestrone injection
- Femidyn
- Fermidyn
- Folikrin
- Folipex
- Folisan
- Follestrine
- Follestrol
- follicular hormone
- folliculin
- Folliculin (steroid)
- Folliculinum
- Follicunodis
- Follidrin
- Glandubolin
- Hiestrone
- Hormofollin
- Hormovarine
- Kestrone
- Ketodestrin
- Ketohydroxyestrin
- Kolpon
- Menagen
- Menformon
- MeSH ID: D004970
- Oestrin
- Oestroform
- oestrone
- Oestroperos
- Ovifollin
- Perlatan
- Solliculin
- Theelin
- Thelestrin
- Thelykinin
- Thynestron
- Tokokin
- WAY 164397
- Wynestron
- Δ1,3,5(10)-Estratrien-3-ol-17-one
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | DNXHEGUUPJUMQT-CBZIJGRNSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1 |
| Isomeric SMILES string chemrof:isomeric_smiles_string | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O |
| IUPAC name chemrof:IUPAC_name | 3-Hydroxy-1,3,5(10)-estratrien-17-one |
| Molecular formula chemrof:molecular_formula | C18H22O2 |
| Molecular mass chemrof:molecular_mass | 270.372 |
| Monoisotopic mass chemrof:monoisotopic_mass | 270.16198 |
| SMILES string chemrof:smiles_string | CC12CCC3c4ccc(O)cc4CCC3C1CCC2=O |
Known URLs
45Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.
| Resource | URL | Recorded by |
|---|---|---|
| CAS Common Chemistry | https://commonchemistry.cas.org/detail?cas_rn=53-16-7 | enrich_references.chebi_xrefs |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17263 | enrich_references.chebi_id_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.000.150 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID4022367 | enrich_references.pubchem_identifier_url |
| DrugBank | https://go.drugbank.com/drugs/DB00655 | enrich_references.chebi_xrefs |
| drugbank.ca | https://www.drugbank.ca/drugs/DB00655 | enrich_references.pubchem_identifier_url |
| drugcentral | drugcentral:3188 | enrich_references.chebi_xrefs |
| drugcentral.org | https://drugcentral.org/drugcard/3188 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1405 | enrich_references.pubchem_identifier_url |
| gmelin | gmelin:542591 | enrich_references.chebi_xrefs |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/2DI9HA706A | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/X9XKA379T9 | enrich_references.pubchem_identifier_url |
| HMDB | https://hmdb.ca/metabolites/HMDB0000145 | enrich_references.chebi_xrefs |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J9.114F | enrich_references.pubchem_identifier_url |
| KEGG | https://www.genome.jp/entry/C00468 | enrich_references.chebi_xrefs |
| KEGG | https://www.genome.jp/entry/D00067 | enrich_references.chebi_xrefs |
| kegg.jp | https://www.kegg.jp/entry/C00468 | enrich_references.pubchem_identifier_url |
| kegg.jp | https://www.kegg.jp/entry/D00067 | enrich_references.pubchem_identifier_url |
| knapsack | knapsack:C00003663 | enrich_references.chebi_xrefs |
| lincs.smallmolecule | lincs.smallmolecule:LSM-3837 | enrich_references.chebi_xrefs |
| LIPID MAPS | https://www.lipidmaps.org/databases/lmsd/LMST02010004 | enrich_references.chebi_xrefs |
| lipidmaps.org | https://lipidmaps.org/databases/lmsd/LMST02010004 | enrich_references.pubchem_identifier_url |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=35275 | enrich_references.pubchem_identifier_url |
| ncithesaurus.nci.nih.gov | https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C2294 | enrich_references.pubchem_identifier_url |
| ncithesaurus.nci.nih.gov | https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C484 | enrich_references.pubchem_identifier_url |
| patent | patent:FR1305992 | enrich_references.chebi_xrefs |
| patent | patent:US1967350 | enrich_references.chebi_xrefs |
| patent | patent:US1967351 | enrich_references.chebi_xrefs |
| pdb-ccd | pdb-ccd:J3Z | enrich_references.chebi_xrefs |
| pharmgkb.org | https://www.pharmgkb.org/chemical/PA449512 | enrich_references.pubchem_identifier_url |
| pharos.nih.gov | https://pharos.nih.gov/ligands/M3SWMTZ32PK9 | enrich_references.pubchem_identifier_url |
| platform.opentargets.org | https://platform.opentargets.org/drug/CHEMBL1405 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/5870 | enrich_references.pubchem_compound |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=031083 | enrich_references.pubchem_identifier_url |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/11786692 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/13908815 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/15784278 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/17447557 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/19610377 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/23647561 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/24390165 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/24398390 | enrich_references.chebi_xrefs |
| reaxys | reaxys:1915077 | enrich_references.chebi_xrefs |
| wikidata.org | https://www.wikidata.org/wiki/Q414986 | enrich_references.pubchem_identifier_url |
| Wikipedia | https://en.wikipedia.org/wiki/Estrone | enrich_references.chebi_xrefs |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 282035ba-8104-471b-ab69-2a425de6e7b4 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| 88e6a7d7-c9be-4688-a3ae-64a26481e3d7 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| 24874f8f-c154-4c70-9c7a-1fb440fd1b42 | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| bdb429bd-882f-46c4-af97-56dda0e02ab7 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 812f3296-2e88-4de9-8be0-368d5f1933c3 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| e5f94046-c1e8-4c05-8d6a-00d0d14ea25a | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| f20cc4e6-dc6c-4319-8c3f-db6b3640b5a2 | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| c7d932ff-b526-4792-812b-41a811162d46 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| e6167f07-af6d-4c99-8547-96ae23118805 | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| 38543004-5ac5-486a-a215-c4a96d36cd1f | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 9947e546-e9fe-4fe9-9595-be17b9ab5f54 | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| a117f8ca-12ee-4a6f-8555-2d0cae489c8e | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| 87fe91c2-8b2c-4442-8952-45a3b936a296 | Environmental → Water → Unknown | EF 3.1 | kg | 2 |
History
Everything that changed this substance (58 changes)
Full record
Flow object JSON
{
"flow_object_id": "fo-99ead0150e7d79e3",
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{
"@value": "Estrone",
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{
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{
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},
{
"@value": "Aquacrine",
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},
{
"@value": "Crinovaryl",
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},
{
"@value": "Cristallovar",
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{
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},
{
"@value": "Destrone",
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},
{
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},
{
"@value": "Endofolliculina",
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},
{
"@value": "Estra-1,3,5(10)-trien-17-one, 3-hydroxy-",
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},
{
"@value": "Estron",
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}
},
{
"@value": "Estrovarin",
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],
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}
},
{
"@value": "Estrugenone",
"@language": "en",
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},
{
"@value": "Estrusol",
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],
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}
},
{
"@value": "Femestrone Inj.",
"@language": "en",
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],
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}
},
{
"@value": "Femestrone injection",
"@language": "en",
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}
},
{
"@value": "Femidyn",
"@language": "en",
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},
{
"@value": "Fermidyn",
"@language": "en",
"@lang": "en",
"provenance": {
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],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Folikrin",
"@language": "en",
"@lang": "en",
"provenance": {
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],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Folipex",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
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"prov:wasDerivedFrom": "common chemistry CAS lookup"
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},
{
"@value": "Folisan",
"@language": "en",
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"provenance": {
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}
},
{
"@value": "Follestrine",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
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"prov:hadPrimarySource": [
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],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Follestrol",
"@language": "en",
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