Consensus flow list

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

Structure diagram for [3R-(3α,3aβ,7β,8aα)]-2,3,4,7,8,8a-hexahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulene

This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

15

Properties

PropertyValue
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

37

Where 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)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-7aa4655b86292430",
  "prefLabel": [
    {
      "@value": "[3R-(3α,3aβ,7β,8aα)]-2,3,4,7,8,8a-hexahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulene",
      "@language": "en",
      "@lang": "en",
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  ],
  "altLabel": [
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "(-)-Cedrene",
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    },
    {
      "@value": "(-)-α-Cedrene",
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    },
    {
      "@value": "(1S,2R,5S,7S)-2,6,6,8-tetramethyltricyclo[5.3.1.0(1,5)]undec-8-ene",
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    },
    {
      "@value": "(3R,3aS,7S,8aS)-2,3,4,7,8,8a-Hexahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulene",
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    },
    {
      "@value": "(3R,3aS,7S,8aS)-3,6,8,8-tetramethyl-2,3,4,7,8,8a-hexahydro-1H-3a,7-methanoazulene",
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    },
    {
      "@value": "1H-3a,7-Methanoazulene, 2,3,4,7,8,8a-hexahydro-3,6,8,8-tetramethyl-, (3R,3aS,7S,8aS)-",
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    },
    {
      "@value": "1H-3a,7-Methanoazulene, 2,3,4,7,8,8a-hexahydro-3,6,8,8-tetramethyl-, [3R-(3α,3aβ,7β,8aα)]-",
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      }
    },
    {
      "@value": "[3R-(3alpha,3abeta,7beta,8aalpha)]-2,3,4,7,8,8a-hexahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulene",
      "@language": "en",
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    },
    {
      "@value": "[3R-(3α,3aβ,7β,8αa)]-2,3,4,7,8,8a-Hexahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulene",
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    },
    {
      "@value": "alpha-cedrene",
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    },
    {
      "@value": "cedr-8-ene",
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        "prov:wasDerivedFrom": "chebi synonym match"
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    },
    {
      "@value": "levo-alpha-cedrene",
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    },
    {
      "@value": "Levo-α-cedrene",
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    },
    {
      "@value": "α-Cedrene",
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  ],
  "properties": {
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      "@value": [
        "C15H24"
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      "attested_by": {
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      },
      "rdfs:label": "Molecular formula",
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