Consensus flow list

[(2e,4e,6e,8e)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] Hexadecanoate

fo-34aa4377843cb370

Identity

Type
Neutral molecule
CAS
79-81-2
EC
201-228-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for [(2e,4e,6e,8e)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] Hexadecanoate

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

Alternative labels

33

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string VYGQUTWHTHXGQB-FFHKNEKCSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3/b23-20+,27-26+,31-22+,32-28+
Isomeric SMILES string chemrof:isomeric_smiles_string CCCCCCCCCCCCCCCC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
IUPAC name chemrof:IUPAC_name [(2e,4e,6e,8e)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] Hexadecanoate
Molecular formula chemrof:molecular_formula C36H60O2
Molecular mass chemrof:molecular_mass 524.874
Monoisotopic mass chemrof:monoisotopic_mass 524.45933, 524.459331
SMILES string chemrof:smiles_string CCCCCCCCCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C

Known URLs

58

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
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=79-81-2 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17616 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.001.117 enrich_references.pubchem_identifier_url
ChemSpider https://www.chemspider.com/Chemical-Structure.4444162.html enrich_references.chebi_xrefs
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID1021241 enrich_references.pubchem_identifier_url
DrugBank https://go.drugbank.com/drugs/DBSALT000855 enrich_references.chebi_xrefs
drugcentral drugcentral:4197 enrich_references.chebi_xrefs
drugcentral.org https://drugcentral.org/drugcard/4197 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=758478 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1675 enrich_references.pubchem_identifier_url
foodb.food foodb.food:FDB030671 enrich_references.chebi_xrefs
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/1D1K0N0VVC enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0003648 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.849K enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C02588 enrich_references.chebi_xrefs
KEGG https://www.genome.jp/entry/D00164 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C02588 enrich_references.pubchem_identifier_url
kegg.jp https://www.kegg.jp/entry/D00164 enrich_references.pubchem_identifier_url
LIPID MAPS https://www.lipidmaps.org/databases/lmsd/LMPR01090013 enrich_references.chebi_xrefs
lipidmaps.org https://lipidmaps.org/databases/lmsd/LMPR01090013 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=29036 enrich_references.pubchem_identifier_url
MetaCyc https://metacyc.org/compound?orgid=META&id=CHOCOLA_A enrich_references.chebi_xrefs
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C1217 enrich_references.pubchem_identifier_url
pharos.nih.gov https://pharos.nih.gov/ligands/WTRWPT3R4WHL enrich_references.pubchem_identifier_url
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL1675 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/5280531 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=195560 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/11236082 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/16149731 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23290361 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23651513 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23945125 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24657715 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24998947 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/26224426 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/29025343 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/29363259 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/29412915 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/29571474 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/30031321 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/30316701 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/30551390 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/30972178 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/31369745 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/32353979 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/32846153 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/33202630 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/33290311 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/33621371 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/33658762 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/8157860 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/8359391 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/9125314 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/9380354 enrich_references.chebi_xrefs
reaxys reaxys:1917366 enrich_references.chebi_xrefs
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/35406 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q7316807 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Retinyl_palmitate enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
31054df7-3761-44bc-98ba-48180eba8452 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
b6fc5f4e-330c-4a06-9287-310f7f31164f Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
32f5ef8d-9179-480e-9701-265b5735a240 Environmental → Air → Indoor EF 3.1 kg 4
c618d386-f166-448c-be90-5eab6b54c27a Environmental → Air → Long-term EF 3.1 kg 0
b74e2ada-6097-4e38-a70d-0b457e3f0c81 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
c96b65b9-115d-4809-ac05-5c8837ac4c2e Environmental → Air → Unknown EF 3.1 kg 4
4ff8b782-c572-4c71-aa44-617b37f30ad9 Environmental → Ground → Agricultural EF 3.1 kg 4
90823ae7-b5c6-4171-8ebb-8f53a102d086 Environmental → Ground → Non-agricultural EF 3.1 kg 4
96dd2764-1d1e-4cf0-bf34-6be8507a3ed2 Environmental → Ground → Unknown EF 3.1 kg 4
dddc8283-8180-4d33-9ff5-2861dcee993d Environmental → Water → Long-term EF 3.1 kg 0
bd1443d8-491a-406a-9b44-e14bf4b71bc9 Environmental → Water → Ocean EF 3.1 kg 4
98fa9093-32dc-4521-b789-5dda4b338f7d Environmental → Water → Surface water EF 3.1 kg 4
9b5cc9ef-2051-4496-b781-488925cfb1a5 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (57 changes)

Open the changes page

Full record

Flow object JSON 
{
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    {
      "@value": "[(2e,4e,6e,8e)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] Hexadecanoate",
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  "altLabel": [
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    {
      "@value": "all-trans-retinol palmitate",
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    },
    {
      "@value": "all-trans-retinyl hexadecanoate",
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    },
    {
      "@value": "all-trans-retinyl palmitate",
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          "http://purl.obolibrary.org/obo/CHEBI_17616"
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "all-trans-Vitamin A palmitate",
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      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=79-81-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Aquapalm",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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          "https://commonchemistry.cas.org/detail?cas_rn=79-81-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Arovit (Roche)",
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      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=79-81-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Axerophthol palmitate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=79-81-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Dispatabs Tabs",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=79-81-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Lutavit A 500 Plus",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=79-81-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "O(15)-hexadecanoylretinol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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          "http://purl.obolibrary.org/obo/CHEBI_17616"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Optovit A",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=79-81-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Optovit-A",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "http://purl.obolibrary.org/obo/CHEBI_17616"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Palmitic acid, ester with retinol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=79-81-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Retiblan",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:79-81-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=79-81-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "retinol hexadecanoate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_17616"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "retinol palmitate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_17616"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Retinol, hexadecanoate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:79-81-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=79-81-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Retinol, palmitate, all-trans-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "https://commonchemistry.cas.org/detail?cas_rn=79-81-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "retinyl hexadecanoate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "http://purl.obolibrary.org/obo/CHEBI_17616"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "retinyl palmitate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_17616"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Riken A Palmitate 1000E",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=79-81-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Testavol S",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:79-81-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=79-81-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "trans-retinol palmitate",
      "@language": "en",
      "@lang": "en",
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