Brightway Flows 1.0
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Glycerol Trioctanoate

fo-74a6c503b05500de

Identity

Type
Neutral molecule
CAS
538-23-8
EC
208-686-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for Glycerol Trioctanoate

Alternative labels

39

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string VLPFTAMPNXLGLX-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C27H50O6/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2/h24H,4-23H2,1-3H3
IUPAC name chemrof:IUPAC_name Glycerol Trioctanoate
Molecular formula chemrof:molecular_formula C27H50O6
Molecular mass chemrof:molecular_mass 470.691
Monoisotopic mass chemrof:monoisotopic_mass 470.360739, 470.36074
SMILES string chemrof:smiles_string CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC

Known URLs

29

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=538-23-8 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:76978 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.007.898 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID6021375 enrich_references.pubchem_identifier_url
drugbank.ca https://www.drugbank.ca/drugs/DB12176 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=4059 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1406148 enrich_references.pubchem_identifier_url
glycosmos.org https://glycosmos.org/glycans/show/G46479TA enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/6P92858988 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0011187 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J54.226A enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C13044 enrich_references.chebi_xrefs
KEGG https://www.genome.jp/entry/D01587 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C13044 enrich_references.pubchem_identifier_url
kegg.jp https://www.kegg.jp/entry/D01587 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=153211 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C29861 enrich_references.pubchem_identifier_url
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL1406148 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/10850 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/100603 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21262136 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24169853 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/3752242 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/6616756 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/884170 enrich_references.chebi_xrefs
reaxys reaxys:1717202 enrich_references.chebi_xrefs
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/1314420 enrich_references.pubchem_identifier_url
Wikidata https://www.wikidata.org/wiki/Q2747851 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Axona enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
cf3dbd02-1a0c-41ee-b222-71fc0c4df80e Environmental → Air → Aircraft cruise height EF 3.1 kg 2
23eb40be-22cc-43ef-af50-517fd19b3d92 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
1e5368ac-0979-4054-aa48-8c078feea13b Environmental → Air → Indoor EF 3.1 kg 2
4c29cad2-2658-4886-a8e4-7f275106b18b Environmental → Air → Long-term EF 3.1 kg 0
6b3ab7a2-080d-4540-b384-f58c2161dee7 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
88c70411-f71b-48b0-a498-dc793fd907b1 Environmental → Air → Unknown EF 3.1 kg 2
2e68fdd0-0894-4a0e-a56a-8ac9b83f853f Environmental → Ground → Agricultural EF 3.1 kg 2
12313ce6-ce0b-404d-8210-80091028db84 Environmental → Ground → Non-agricultural EF 3.1 kg 2
8bad7866-d5ee-4378-a558-bbfdf5f827a4 Environmental → Ground → Unknown EF 3.1 kg 2
7ee86222-625e-4370-8442-7f801bbec059 Environmental → Water → Long-term EF 3.1 kg 0
eaa7b781-c958-4d64-b26c-4290c1c069b0 Environmental → Water → Ocean EF 3.1 kg 2
feb062aa-ad18-44cc-9dd7-476838be575b Environmental → Water → Surface water EF 3.1 kg 2
abdf3af1-da5f-4ca5-bb5f-9b8ef3bb5e18 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (57 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-74a6c503b05500de",
  "prefLabel": [
    {
      "@value": "Glycerol Trioctanoate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "1,2,3-Propanetriol trioctanoate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "brightway-flows",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "1,2,3-trioctanoylglycerol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "brightway-flows",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "2,3-Di(octanoyloxy)propyl octanoate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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    {
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      }
    },
    {
      "@value": "Caprylic acid triglyceride",
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Caprylic acid, 1,2,3-propanetriyl ester",
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    {
      "@value": "Caprylic triglyceride",
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    {
      "@value": "Caprylin",
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    },
    {
      "@value": "Coconad RK",
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    },
    {
      "@value": "Emalex KTG",
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      }
    },
    {
      "@value": "Glycerin tricaprylate",
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      }
    },
    {
      "@value": "Glycerin trioctanoate",
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        "prov:wasAttributedTo": "brightway-flows",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Glycerol tricaprylate",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Glycerol trioctanoin",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Glyceryl tricaprylate",
      "@language": "en",
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      }
    },
    {
      "@value": "Glyceryl trioctanoate",
      "@language": "en",
      "@lang": "en",
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        ],
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      }
    },
    {
      "@value": "Hest TC",
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          "https://commonchemistry.cas.org/detail?cas_rn=538-23-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Hexalan",
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          "https://commonchemistry.cas.org/detail?cas_rn=538-23-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Octanoic acid triglyceride",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "brightway-flows",
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          "http://purl.obolibrary.org/obo/CHEBI_76978"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Octanoic acid, 1,1',1''-(1,2,3-propanetriyl) ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "http://purl.obolibrary.org/obo/CHEBI_76978"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Octanoic acid, 1,1′,1′′-(1,2,3-propanetriyl) ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "brightway-flows",
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          "https://commonchemistry.cas.org/detail?cas_rn=538-23-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Octanoic acid, 1,2,3-propanetriyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "http://purl.obolibrary.org/obo/CHEBI_76978"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Octanoin, tri-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:538-23-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=538-23-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Poem M 2",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=538-23-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "propane-1,2,3-triyl trioctanoate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "brightway-flows",
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          "http://purl.obolibrary.org/obo/CHEBI_76978"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "RATO",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:538-23-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=538-23-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Rilanit GTC",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:538-23-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=538-23-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Stelliesters 55/45",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:538-23-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=538-23-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Stelliesters MCT 55/45",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:538-23-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=538-23-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "TG(8:0/8:0/8:0)",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_76978"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Tricaprilin",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "brightway-flows",
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          "http://purl.obolibrary.org/obo/CHEBI_76978"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Tricaprylic glyceride",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_76978"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Tricaprylin",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_76978"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Tricapryloylglycerol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
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          "http://purl.obolibrary.org/obo/CHEBI_76978"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Tricaprylyl glycerin",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
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          "http://purl.obolibrary.org/obo/CHEBI_76978"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Trioctanoin",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=538-23-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "trioctanoylglyceride",
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        "prov:wasAttributedTo": "brightway-flows",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "538-23-8"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=538-23-8"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=538-23-8"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "208-686-5"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=208-686-5"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "http://www.w3.org/2004/02/skos/core#definition": [
    {
      "@value": "A triglyceride obtained by acylation of the three hydroxy groups of glycerol by octanoic acid. Used as an alternative energy source to glucose for patients with mild to moderate Alzheimer's disease.",
      "@language": "en",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.chebi_definition",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "http://purl.obolibrary.org/obo/CHEBI_76978"
        ],
        "prov:wasDerivedFrom": "chebi.definition"
      }
    }
  ],
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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You do not need to run a build or clone anything. Name the record and say what your evidence is; the measurement is done for you. How contributing works

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