Consensus flow list

Identity

Type
Neutral molecule
CAS
89182-60-5
EC
456-080-6
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for N-fas

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

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string ILXGPMLOFSWMBU-BDVNFPICSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C7H15NO6/c9-2-5(12)7(14)6(13)4(11)1-8-3-10/h3-7,9,11-14H,1-2H2,(H,8,10)/t4-,5+,6+,7+/m0/s1
Isomeric SMILES string chemrof:isomeric_smiles_string O=CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
IUPAC name chemrof:IUPAC_name 1-Deoxy-1-(formylamino)-D-glucitol
Molecular formula chemrof:molecular_formula C7H15NO6
Molecular mass chemrof:molecular_mass 209.198
Monoisotopic mass chemrof:monoisotopic_mass 209.089937
SMILES string chemrof:smiles_string O=CNCC(O)C(O)C(O)C(O)CO

Known URLs

1

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=89182-60-5 enrich_references.consensus_cas_link

Elementary flows

13
Flow Context Source Unit CFs
77b8ffb7-4658-4fb3-b6cd-55ac89496677 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
6daa5d85-dfa8-4a27-bd24-131d796811da Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
a36fe4e6-cb61-4583-9d65-062666e3a3ad Environmental → Air → Indoor EF 3.1 kg 4
37c93ee8-f7e9-46cb-a220-1d0e76bf7c3e Environmental → Air → Long-term EF 3.1 kg 0
3b8c4990-2c54-4a3b-a38f-8e06853fe488 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
2979adce-58af-4b12-82a5-6d0403d4433f Environmental → Air → Unknown EF 3.1 kg 4
a14a759a-f617-4a35-9543-d533683270db Environmental → Ground → Agricultural EF 3.1 kg 4
993f9586-0370-4a30-9fac-60ec4d6755c5 Environmental → Ground → Non-agricultural EF 3.1 kg 4
291acacc-ad65-4f3d-aaad-fd74bb4e5f8a Environmental → Ground → Unknown EF 3.1 kg 4
f99d40b6-8d8c-477f-bfcd-ec00a22fc01e Environmental → Water → Long-term EF 3.1 kg 0
17c142ee-e5a3-4719-b889-625fb5271834 Environmental → Water → Ocean EF 3.1 kg 4
dc197fd5-a2a7-42e2-9c58-e57c5e28568f Environmental → Water → Surface water EF 3.1 kg 4
8a3bbf7c-bfb4-4492-9b1f-8b683a3af5f3 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-647927d6c2db7d89",
  "prefLabel": [
    {
      "@value": "N-fas",
      "@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": [],
  "properties": {
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "1-Deoxy-1-(formylamino)-D-glucitol"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "1-Deoxy-1-(formylamino)-D-glucitol"
        ]
      },
      "attested_by": {
        "1-Deoxy-1-(formylamino)-D-glucitol": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "O=CNCC(O)C(O)C(O)C(O)CO"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "1-Deoxy-1-(formylamino)-D-glucitol"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO"
          ]
        },
        {
          "prov:wasGeneratedBy": "semantic_typing.classify",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO"
          ],
          "prov:wasDerivedFrom": "smiles_string.stereochemistry_removed"
        }
      ],
      "attested_by": {
        "O=CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C7H15NO6/c9-2-5(12)7(14)6(13)4(11)1-8-3-10/h3-7,9,11-14H,1-2H2,(H,8,10)/t4-,5+,6+,7+/m0/s1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "1-Deoxy-1-(formylamino)-D-glucitol"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C7H15NO6/c9-2-5(12)7(14)6(13)4(11)1-8-3-10/h3-7,9,11-14H,1-2H2,(H,8,10)/t4-,5+,6+,7+/m0/s1": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "rdfs:label": "InChIKey",
      "@value": [
        "ILXGPMLOFSWMBU-BDVNFPICSA-N"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "rdkit_post_consensus",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "O=CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO"
        ]
      },
      "attested_by": {
        "ILXGPMLOFSWMBU-BDVNFPICSA-N": [
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "rdfs:label": "Molecular formula",
      "@value": [
        "C7H15NO6"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "rdkit_post_consensus",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "O=CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO"
        ]
      },
      "attested_by": {
        "C7H15NO6": [
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        209.198
      ],
      "provenance": {
        "prov:wasGeneratedBy": "rdkit_post_consensus",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "O=CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO"
        ]
      },
      "attested_by": {
        "209.198": [
          "rdkit_post_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
      "@id": "https://w3id.org/chemrof/monoisotopic_mass",
      "rdfs:label": "Monoisotopic mass",
      "@value": [
        209.089937
      ],
      "provenance": {
        "prov:wasGeneratedBy": "rdkit_post_consensus",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "O=CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO"
        ]
      },
      "attested_by": {
        "209.089937": [
          "rdkit_post_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    },
    "https://w3id.org/chemrof/isomeric_smiles_string": {
      "rdfs:label": "isomeric smiles string",
      "@value": [
        "O=CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "1-Deoxy-1-(formylamino)-D-glucitol"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO"
          ]
        },
        {
          "prov:wasGeneratedBy": "semantic_typing.classify",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:wasDerivedFrom": "smiles_string"
        }
      ]
    }
  },
  "references": [
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=89182-60-5",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "89182-60-5"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "17c142ee-e5a3-4719-b889-625fb5271834",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/NeutralMolecule"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "89182-60-5"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=89182-60-5"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=89182-60-5"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "456-080-6"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=456-080-6"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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