[3R-(3α,3aβ,7β,8aα)]-2,3,4,7,8,8a-hexahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulene
fo-7aa4655b86292430
Identity
- Type
- Neutral molecule
- CAS
- 469-61-4
- EC
- 207-418-4
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 61 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
15- (-)-alpha-cedrene
- (-)-Cedrene
- (-)-α-Cedrene
- (1S,2R,5S,7S)-2,6,6,8-tetramethyltricyclo[5.3.1.0(1,5)]undec-8-ene
- (3R,3aS,7S,8aS)-2,3,4,7,8,8a-Hexahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulene
- (3R,3aS,7S,8aS)-3,6,8,8-tetramethyl-2,3,4,7,8,8a-hexahydro-1H-3a,7-methanoazulene
- 1H-3a,7-Methanoazulene, 2,3,4,7,8,8a-hexahydro-3,6,8,8-tetramethyl-, (3R,3aS,7S,8aS)-
- 1H-3a,7-Methanoazulene, 2,3,4,7,8,8a-hexahydro-3,6,8,8-tetramethyl-, [3R-(3α,3aβ,7β,8aα)]-
- [3R-(3alpha,3abeta,7beta,8aalpha)]-2,3,4,7,8,8a-hexahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulene
- [3R-(3α,3aβ,7β,8αa)]-2,3,4,7,8,8a-Hexahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulene
- alpha-cedrene
- cedr-8-ene
- levo-alpha-cedrene
- Levo-α-cedrene
- α-Cedrene
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | IRAQOCYXUMOFCW-OSFYFWSMSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12+,13+,15+/m1/s1 |
| Isomeric SMILES string chemrof:isomeric_smiles_string | CC1=CC[C@@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@H]3C |
| IUPAC name chemrof:IUPAC_name | (1S,2R,5S,7S)-2,6,6,8-tetramethyltricyclo[5.3.1.0(1,5)]undec-8-ene |
| Molecular formula chemrof:molecular_formula | C15H24 |
| Molecular mass chemrof:molecular_mass | 204.357 |
| Monoisotopic mass chemrof:monoisotopic_mass | 204.1878, 204.187801 |
| SMILES string chemrof:smiles_string | CC1=CCC23CC1C(C)(C)C2CCC3C |
Known URLs
37Where 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 |
|---|---|---|
| agr | agr:IND43669920 | enrich_references.chebi_xrefs |
| agr | agr:IND43694017 | enrich_references.chebi_xrefs |
| beilstein | beilstein:3196861 | enrich_references.chebi_xrefs |
| CAS Common Chemistry | https://commonchemistry.cas.org/detail?cas_rn=469-61-4 | enrich_references.chebi_xrefs |
| cba | cba:326500 | enrich_references.chebi_xrefs |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:10216 | enrich_references.chebi_id_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.006.746 | enrich_references.pubchem_identifier_url |
| ChemSpider | https://www.chemspider.com/Chemical-Structure.4936353.html | enrich_references.chebi_xrefs |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID0047032 | enrich_references.pubchem_identifier_url |
| foodb.food | foodb.food:FDB003904 | enrich_references.chebi_xrefs |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/50D4A81G8T | enrich_references.pubchem_identifier_url |
| HMDB | https://hmdb.ca/metabolites/HMDB0059695 | enrich_references.chebi_xrefs |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J5.927G | enrich_references.pubchem_identifier_url |
| KEGG | https://www.genome.jp/entry/C09630 | enrich_references.chebi_xrefs |
| kegg.jp | https://www.kegg.jp/entry/C22909 | enrich_references.pubchem_identifier_url |
| knapsack | knapsack:C00003111 | enrich_references.chebi_xrefs |
| LIPID MAPS | https://www.lipidmaps.org/databases/lmsd/LMPR0103690006 | enrich_references.chebi_xrefs |
| lipidmaps.org | https://lipidmaps.org/databases/lmsd/LMPR0103690006 | enrich_references.pubchem_identifier_url |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=28416 | enrich_references.pubchem_identifier_url |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=69265 | enrich_references.pubchem_identifier_url |
| MetaCyc | https://metacyc.org/compound?orgid=META&id=CPD-8776 | enrich_references.chebi_xrefs |
| patent | patent:US5302522 | enrich_references.chebi_xrefs |
| pmc | pmc:PMC6285876 | enrich_references.chebi_xrefs |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/6431015 | enrich_references.pubchem_compound |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/16348930 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/17268633 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/19401923 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/19412924 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/20034210 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/20175559 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/20201526 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/23074921 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/24023812 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/31100114 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/5029428 | enrich_references.chebi_xrefs |
| wikidata.org | https://www.wikidata.org/wiki/Q27108601 | enrich_references.pubchem_identifier_url |
| Wikipedia | https://en.wikipedia.org/wiki/Cedrene | enrich_references.chebi_xrefs |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 7a4ef589-9477-4563-bfbc-c32d3ec50942 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| 0923ab0c-979d-437b-9684-0860a5fea96c | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| 16f2467a-8416-42ae-8c71-f8574c6507f1 | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| af658e35-17e3-4c11-939b-8fb738693118 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| e553f36b-e4d0-4e84-b93d-0cf02f39331e | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| db026d51-da0f-4eb2-957f-0d03e1c07361 | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| 1b0a2458-edc2-4d16-a146-3e52d0aa7df8 | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| ca1672b1-21d1-465c-b36f-30588931dff2 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| 48a4bd62-2ecd-4ce5-82d5-211e01f9d903 | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| 6820fb1c-4025-4c93-aca4-47a6ea87dcb7 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| b7648a7e-be42-4102-b70b-accc5543f17e | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| 5aada384-38f9-4c5f-9ea0-5e32d5907e39 | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| bbf36565-82c0-436d-ac69-832472170c06 | Environmental → Water → Unknown | EF 3.1 | kg | 2 |
History
Everything that changed this substance (61 changes)
Full record
Flow object JSON
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