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Octadecanoic Acid, 12-hydroxy-, 2,3-dihydroxypropyl Ester

fo-b1370d826497354c

Identity

Type
Neutral molecule
CAS
6284-43-1
EC
228-507-4
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for Octadecanoic Acid, 12-hydroxy-, 2,3-dihydroxypropyl Ester

Alternative labels

2

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string RVNAQNUKCZKJCP-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C21H42O5/c1-2-3-4-11-14-19(23)15-12-9-7-5-6-8-10-13-16-21(25)26-18-20(24)17-22/h19-20,22-24H,2-18H2,1H3
IUPAC name chemrof:IUPAC_name Octadecanoic Acid, 12-hydroxy-, 2,3-dihydroxypropyl Ester
Molecular formula chemrof:molecular_formula C21H42O5
Molecular mass chemrof:molecular_mass 374.562
Monoisotopic mass chemrof:monoisotopic_mass 374.303224
SMILES string chemrof:smiles_string CCCCCCC(O)CCCCCCCCCCC(=O)OCC(O)CO

Known URLs

8

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=6284-43-1 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.025.917 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID00884246 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=7399 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/X84XWP4TOC enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J206.845A enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/95408 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q82862950 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
efba1a34-459a-4f8e-a08a-3f4c62517379 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
d20a56f1-0a2d-4a62-b4aa-d27f58b30870 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
a67aba19-7ed5-4ea1-aa9e-8e73b6a6510c Environmental → Air → Indoor EF 3.1 kg 4
6c2a032c-3edf-4963-a66d-0021c7d6be82 Environmental → Air → Long-term EF 3.1 kg 0
73184c33-7957-4cf6-aaaf-97165592bad6 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
fb2dc30a-b8e9-4f0f-bb5a-e3bc8f70f203 Environmental → Air → Unknown EF 3.1 kg 4
4a3872e9-8bda-48f0-9096-cd4eea10c511 Environmental → Ground → Agricultural EF 3.1 kg 4
03a78854-3f6d-4631-82fa-14f7c1f7a504 Environmental → Ground → Non-agricultural EF 3.1 kg 4
b1fd53f0-3182-4453-a1ee-cc77230427a9 Environmental → Ground → Unknown EF 3.1 kg 4
2256de58-529f-4b0f-9de3-880cba0125e1 Environmental → Water → Long-term EF 3.1 kg 0
916f3000-8772-49c9-ad73-0d7fa69212c5 Environmental → Water → Ocean EF 3.1 kg 4
e0331a7e-b0f4-4670-9c03-71b65aa87fcd Environmental → Water → Surface water EF 3.1 kg 4
29149edf-dc92-4c03-8b07-a1d8a5431a92 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-b1370d826497354c",
  "prefLabel": [
    {
      "@value": "Octadecanoic Acid, 12-hydroxy-, 2,3-dihydroxypropyl Ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "2,3-Dihydroxypropyl 12-hydroxyoctadecanoate",
      "@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=6284-43-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Glycerol, 1-(12-hydroxyoctadecanoate)",
      "@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=6284-43-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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      "@value": [
        "C21H42O5"
      ],
      "attested_by": {
        "C21H42O5": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
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          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
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          "prov:hadPrimarySource": [
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          ]
        }
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    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
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      "@value": [
        "RVNAQNUKCZKJCP-UHFFFAOYSA-N"
      ],
      "attested_by": {
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      "rdfs:label": "InChIKey",
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          ]
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      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
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        },
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          "prov:hadPrimarySource": [
            "CCCCCCC(O)CCCCCCCCCCC(=O)OCC(O)CO"
          ]
        }
      ],
      "attested_by": {
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    },
    "https://w3id.org/chemrof/inchi2d_string": {
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      "@value": [
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      ],
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        },
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          ]
        }
      ],
      "attested_by": {
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      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
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      ],
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        ]
      },
      "attested_by": {
        "Octadecanoic Acid, 12-hydroxy-, 2,3-dihydroxypropyl Ester": [
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        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
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      "rdfs:label": "Molecular mass",
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          ]
        },
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCC(O)CCCCCCCCCCC(=O)OCC(O)CO"
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        }
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      "attested_by": {
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      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
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      ],
      "provenance": [
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ]
        }
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      "attested_by": {
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        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J206.845A",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
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      }
    },
    {
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    },
    {
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        "prov:wasDerivedFrom": "pubchem.by_cas[6284-43-1]"
      }
    },
    {
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      "provenance": {
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  ],
  "created_from": {
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    "seed_uuid": "03a78854-3f6d-4631-82fa-14f7c1f7a504",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
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      ],
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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  },
  "classifications": {
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  "origin_qualifier": null,
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  "parent_intervention_id": null,
  "@type": [
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  ]
}

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