Capsaicin
fo-4b18c4a8ccebc7c0
Identity
- Type
- Neutral molecule
- CAS
- 404-86-4
- EC
- 206-969-8
- 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
29- (6E)-N-(4-hydroxy-3-methoxybenzyl)-8-methylnon-6-enamide
- (6E)-N-[(4-Hydroxy-3-methoxyphenyl)methyl]-8-methyl-6-nonenamide
- (E)-8-Methyl-N-vanillyl-6-nonenamide
- (E)-N-(4-Hydroxy-3-methoxybenzyl)-8-methylnon-6-enamide
- 6-Nonenamide, 8-methyl-N-vanillyl-, (E)-
- 6-Nonenamide, N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methyl-, (6E)-
- 6-Nonenamide, N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methyl-, (E)-
- Adlea
- ALGRX 4975
- Ausanil
- Axsain
- Capsaicine
- Capsicin
- Capsin P 50
- Capzasin-HP
- Chilli Orange
- Dolenon
- E-Capsaicin
- Isodecenoic acid vanillylamide
- MeSH ID: D002211
- Mioton
- N-(4-Oxy-3-methoxybenzyl)-8-methyl-6-nonenamide
- Ovocap
- Qutenza
- Ratden PE 40
- Togarashi Orenji
- trans-8-Methyl-N-vanillyl-6-nonenamide
- trans-Capsaicin
- Zostrix
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | YKPUWZUDDOIDPM-SOFGYWHQSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ |
| Isomeric SMILES string chemrof:isomeric_smiles_string | COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O |
| IUPAC name chemrof:IUPAC_name | (6E)-N-(4-hydroxy-3-methoxybenzyl)-8-methylnon-6-enamide |
| Molecular formula chemrof:molecular_formula | C18H27NO3 |
| Molecular mass chemrof:molecular_mass | 305.418 |
| Monoisotopic mass chemrof:monoisotopic_mass | 305.19909, 305.199094 |
| SMILES string chemrof:smiles_string | COc1cc(CNC(=O)CCCCC=CC(C)C)ccc1O |
Known URLs
34Where 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 |
|---|---|---|
| beilstein | beilstein:2816484 | enrich_references.chebi_xrefs |
| bpdb | bpdb:1630 | enrich_references.chebi_xrefs |
| CAS Common Chemistry | https://commonchemistry.cas.org/detail?cas_rn=404-86-4 | enrich_references.chebi_xrefs |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:3374 | enrich_references.chebi_id_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.006.337 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID9020241 | enrich_references.pubchem_identifier_url |
| drugbank.ca | https://www.drugbank.ca/drugs/DB06774 | enrich_references.pubchem_identifier_url |
| drugcentral | drugcentral:3064 | enrich_references.chebi_xrefs |
| drugcentral.org | https://drugcentral.org/drugcard/3064 | enrich_references.pubchem_identifier_url |
| dtp.cancer.gov | https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=56353 | enrich_references.pubchem_identifier_url |
| dtp.cancer.gov | https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=757844 | enrich_references.pubchem_identifier_url |
| dtp.cancer.gov | https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=839512 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL294199 | enrich_references.pubchem_identifier_url |
| femaflavor.org | https://www.femaflavor.org/flavor-library/capsaicin | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/S07O44R1ZM | enrich_references.pubchem_identifier_url |
| HMDB | https://hmdb.ca/metabolites/HMDB0002227 | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.529F | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J29.362H | enrich_references.pubchem_identifier_url |
| KEGG | https://www.genome.jp/entry/C06866 | enrich_references.chebi_xrefs |
| KEGG | https://www.genome.jp/entry/D00250 | enrich_references.chebi_xrefs |
| kegg.jp | https://www.kegg.jp/entry/C06866 | enrich_references.pubchem_identifier_url |
| kegg.jp | https://www.kegg.jp/entry/D00250 | enrich_references.pubchem_identifier_url |
| lipidmaps.org | https://lipidmaps.org/databases/lmsd/LMFA08020085 | enrich_references.pubchem_identifier_url |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=38086 | enrich_references.pubchem_identifier_url |
| ncithesaurus.nci.nih.gov | https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C339 | enrich_references.pubchem_identifier_url |
| ncithesaurus.nci.nih.gov | https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C68530 | enrich_references.pubchem_identifier_url |
| pharmgkb.org | https://www.pharmgkb.org/chemical/PA448776 | enrich_references.pubchem_identifier_url |
| pharos.nih.gov | https://pharos.nih.gov/ligands/JAL94J53FRK2 | enrich_references.pubchem_identifier_url |
| platform.opentargets.org | https://platform.opentargets.org/drug/CHEMBL294199 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/1548943 | enrich_references.pubchem_compound |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=196701 | enrich_references.pubchem_identifier_url |
| rxnav.nlm.nih.gov | https://rxnav.nlm.nih.gov/id/rxnorm/1992 | enrich_references.pubchem_identifier_url |
| wikidata.org | https://www.wikidata.org/wiki/Q273169 | enrich_references.pubchem_identifier_url |
| Wikipedia | https://en.wikipedia.org/wiki/Capsaicin | enrich_references.chebi_xrefs |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 04206e67-6556-11dd-ad8b-0800200c9a66 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 4 |
| fe0acd60-3ddc-11dd-ae73-0050c2490048 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 4 |
| 557c8ba0-db41-433a-ae02-efac0a292390 | Environmental → Air → Indoor | EF 3.1 | kg | 4 |
| fe0acd60-3ddc-11dd-ae72-0050c2490048 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| fe0acd60-3ddc-11dd-ae74-0050c2490048 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 4 |
| fe0acd60-3ddc-11dd-ae71-0050c2490048 | Environmental → Air → Unknown | EF 3.1 | kg | 4 |
| fe0acd60-3ddc-11dd-ae6f-0050c2490048 | Environmental → Ground → Agricultural | EF 3.1 | kg | 4 |
| 08a91e70-3ddc-11dd-a038-0050c2490048 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 4 |
| fe0acd60-3ddc-11dd-ae70-0050c2490048 | Environmental → Ground → Unknown | EF 3.1 | kg | 4 |
| 08a91e70-3ddc-11dd-a036-0050c2490048 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 08a91e70-3ddc-11dd-a039-0050c2490048 | Environmental → Water → Ocean | EF 3.1 | kg | 4 |
| 08a91e70-3ddc-11dd-a035-0050c2490048 | Environmental → Water → Surface water | EF 3.1 | kg | 4 |
| 08a91e70-3ddc-11dd-a037-0050c2490048 | Environmental → Water → Unknown | EF 3.1 | kg | 4 |
History
Everything that changed this substance (58 changes)
Full record
Flow object JSON
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{
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{
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{
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{
"@value": "Capsaicine",
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{
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},
{
"@value": "Capsin P 50",
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},
{
"@value": "Capzasin-HP",
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},
{
"@value": "Chilli Orange",
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{
"@value": "Dolenon",
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{
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},
{
"@value": "Isodecenoic acid vanillylamide",
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},
{
"@value": "Mioton",
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{
"@value": "N-(4-Oxy-3-methoxybenzyl)-8-methyl-6-nonenamide",
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{
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{
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{
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{
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{
"@value": "trans-8-Methyl-N-vanillyl-6-nonenamide",
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{
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},
{
"@value": "Zostrix",
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],
"properties": {
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