Consensus flow list

Identity

Type
Neutral molecule
CAS
111-71-7
EC
203-898-4
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for Heptanal

Alternative labels

18

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string FXHGMKSSBGDXIY-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H3
IUPAC name chemrof:IUPAC_name Heptanal
Molecular formula chemrof:molecular_formula C7H14O
Molecular mass chemrof:molecular_mass 114.188
Monoisotopic mass chemrof:monoisotopic_mass 114.104465, 114.10447
SMILES string chemrof:smiles_string CCCCCCC=O

Known URLs

30

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:IND92060298 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=111-71-7 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34787 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.003.545 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID0021597 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=2190 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL18104 enrich_references.pubchem_identifier_url
femaflavor.org https://www.femaflavor.org/flavor-library/heptanal enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/92N104S3HF enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0031475 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J5.520D enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C14390 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C14390 enrich_references.pubchem_identifier_url
knapsack knapsack:C00034880 enrich_references.chebi_xrefs
lipidmaps.org https://lipidmaps.org/databases/lmsd/LMFA06000001 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=3400 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/8130 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#3056 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/13684163 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/13802512 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/15556514 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/20120041 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22626821 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24401388 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24421258 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/28292517 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/28366212 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/29526787 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q425827 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Heptanal enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
daa9eb20-d921-42ee-b8af-843adf1c9760 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
de4207f2-bf53-4cd7-8e37-f57a94865314 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
3571983f-3116-4e27-bedb-2d136ebeddf1 Environmental → Air → Indoor EF 3.1 kg 4
22b4efa9-917e-4b83-b70f-0f7aa85eb55c Environmental → Air → Long-term EF 3.1 kg 0
55832833-e6c7-4fef-b4f4-6249973ff908 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
dbe3d1ef-b3c2-4576-b010-5c14298743f0 Environmental → Air → Unknown EF 3.1 kg 4
8f11deab-77f9-4b3e-a8b8-df6d6099b17e Environmental → Ground → Agricultural EF 3.1 kg 4
ab7561d4-30f8-48ea-a1e0-5adf069c6fec Environmental → Ground → Non-agricultural EF 3.1 kg 4
402d5587-71e6-4e17-b731-f58016af3d5c Environmental → Ground → Unknown EF 3.1 kg 4
05faa6d7-9319-44e9-b83b-a3dc62f7e3d8 Environmental → Water → Long-term EF 3.1 kg 0
6e476521-a706-4d8c-b0c9-63a6273e5d43 Environmental → Water → Ocean EF 3.1 kg 4
f693e125-f32b-4486-9b81-37a345ccc2d1 Environmental → Water → Surface water EF 3.1 kg 4
5751d06f-08e5-484b-9484-5a52bfb75d66 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-9fb6cec0710ddbc1",
  "prefLabel": [
    {
      "@value": "Heptanal",
      "@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": "1-Heptaldehyde",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:111-71-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=111-71-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "aldehyde C-7",
      "@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_34787"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "enanthal",
      "@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_34787"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "enanthaldehyde",
      "@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_34787"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "enanthic aldehyde",
      "@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_34787"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Enanthole",
      "@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=111-71-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "heptaldehyde",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "http://purl.obolibrary.org/obo/CHEBI_34787"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "heptanaldehyde",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "http://purl.obolibrary.org/obo/CHEBI_34787"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "heptyl aldehyde",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "http://purl.obolibrary.org/obo/CHEBI_34787"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "heptylaldehyde",
      "@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_34787"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "n-C6H13CHO",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "n-Heptaldehyde",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "n-heptanal",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "n-heptylaldehyde",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "oenanthal",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "http://purl.obolibrary.org/obo/CHEBI_34787"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "oenanthaldehyde",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "oenanthic aldehyde",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "oenanthol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    }
  ],
  "properties": {
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      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C7H14O"
      ],
      "attested_by": {
        "C7H14O": [
          "enrich_references.chebi_semantic",
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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          "prov:wasDerivedFrom": "chebi.basic_property_values.generalized_empirical_formula"
        },
        {
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          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
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      "rdfs:label": "SMILES",
      "@value": [
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      "provenance": [
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
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        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
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          "prov:hadPrimarySource": [
            "CCCCCCC=O"
          ]
        }
      ],
      "attested_by": {
        "CCCCCCC=O": [
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      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H3"
      ],
      "provenance": [
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    },
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      "rdfs:label": "InChIKey",
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        {
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    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "@value": [
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      ],
      "attested_by": {
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      },
      "rdfs:label": "Molecular mass",
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      "provenance": [
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    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
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      ],
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        {
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          "prov:hadPrimarySource": [
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        }
      ]
    },
    "https://w3id.org/chemrof/elemental_charge": {
      "@id": "https://w3id.org/chemrof/elemental_charge",
      "@value": [
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      ],
      "attested_by": {
        "0": [
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        ]
      },
      "rdfs:label": "Elemental charge",
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/NUM",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi.basic_property_values.charge"
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "Heptanal"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "Heptanal"
        ]
      },
      "attested_by": {
        "Heptanal": [
          "opsin_iupac"
        ]
      }
    }
  },
  "references": [
    {
      "@id": "agr:IND92060298",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        "prov:wasDerivedFrom": "chebi.xrefs_urls"
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    },
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J5.520D",
      "provenance": {
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