Consensus flow list

Potassium (2s)-4-carboxy-2-(tetradecanoylamino)butanoate

fo-4e73a718d569607b

Identity

Type
Chemical salt
CAS
72716-26-8
EC
700-938-7
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for Potassium (2s)-4-carboxy-2-(tetradecanoylamino)butanoate

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

Alternative labels

6

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string KYLDDUZJZSKJER-NTISSMGPSA-M
InChI2D string chemrof:inchi2d_string InChI=1S/C19H35NO5.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(21)20-16(19(24)25)14-15-18(22)23;/h16H,2-15H2,1H3,(H,20,21)(H,22,23)(H,24,25);/q;+1/p-1/t16-;/m0./s1
Isomeric SMILES string chemrof:isomeric_smiles_string CCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)[O-].[K+]
IUPAC name chemrof:IUPAC_name Potassium (2s)-4-carboxy-2-(tetradecanoylamino)butanoate
Molecular formula chemrof:molecular_formula C19H34KNO5
Molecular mass chemrof:molecular_mass 395.581
Monoisotopic mass chemrof:monoisotopic_mass 395.207405
SMILES string chemrof:smiles_string CCCCCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)[O-].[K+]

Known URLs

7

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=72716-26-8 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.224.441 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID80223018 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/897WEL7UM6 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/138394120 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/71587263 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q81977330 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
597611e7-1a9b-4cf5-888a-61960c537882 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
3988b088-4486-4c97-9dd5-99e5431f98b5 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
e09ad99f-d0a1-49f4-8cc2-2dfc7309db2f Environmental → Air → Indoor EF 3.1 kg 2
0a5725f2-2b88-4e16-9baa-ab104bb33f7d Environmental → Air → Long-term EF 3.1 kg 0
8d395c74-e813-46a0-aee4-a093ed53d46a Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
dc5353a1-ef2c-4467-b61e-a283b66008ad Environmental → Air → Unknown EF 3.1 kg 2
3d5b01eb-4d37-4201-91f9-cc7ad56261d9 Environmental → Ground → Agricultural EF 3.1 kg 2
bffcced9-a5c6-4841-9f67-457ad87d08d9 Environmental → Ground → Non-agricultural EF 3.1 kg 2
9c1b16d6-64a3-49ca-acff-8772609f8518 Environmental → Ground → Unknown EF 3.1 kg 2
7741ee3c-5610-483e-8c3a-dc8fd3567143 Environmental → Water → Long-term EF 3.1 kg 0
7b6f888d-2b04-4f48-8396-70b107a387ec Environmental → Water → Ocean EF 3.1 kg 2
1d8add1d-20c7-4d92-927a-aab9449fec40 Environmental → Water → Surface water EF 3.1 kg 2
5f3b5468-92a6-4698-83a0-a9ca61b8e438 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-4e73a718d569607b",
  "prefLabel": [
    {
      "@value": "Potassium (2s)-4-carboxy-2-(tetradecanoylamino)butanoate",
      "@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": "Amisoft MK 11",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:72716-26-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=72716-26-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "L-Glutamic acid, N-(1-oxotetradecyl)-, monopotassium salt",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:72716-26-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=72716-26-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "L-Glutamic acid, N-(1-oxotetradecyl)-, potassium salt (1:1)",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:72716-26-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=72716-26-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Monopotassium N-myristoyl-L-glutamate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:72716-26-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=72716-26-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "N-Myristoylglutamate mono-potassium salt",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:72716-26-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=72716-26-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Potassium myristoyl glutamate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:72716-26-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=72716-26-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C19H34KNO5"
      ],
      "attested_by": {
        "C19H34KNO5": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:71587263",
            "CID:138394120"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)[O-].[K+]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "KYLDDUZJZSKJER-NTISSMGPSA-M"
      ],
      "attested_by": {
        "KYLDDUZJZSKJER-NTISSMGPSA-M": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:71587263",
            "CID:138394120"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)[O-].[K+]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CCCCCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)[O-].[K+]"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Potassium (2s)-4-carboxy-2-(tetradecanoylamino)butanoate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)[O-].[K+]"
          ]
        },
        {
          "prov:wasGeneratedBy": "semantic_typing.classify",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)[O-].[K+]"
          ],
          "prov:wasDerivedFrom": "smiles_string.stereochemistry_removed"
        }
      ],
      "attested_by": {
        "CCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)[O-].[K+]": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C19H35NO5.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(21)20-16(19(24)25)14-15-18(22)23;/h16H,2-15H2,1H3,(H,20,21)(H,22,23)(H,24,25);/q;+1/p-1/t16-;/m0./s1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Potassium (2s)-4-carboxy-2-(tetradecanoylamino)butanoate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)[O-].[K+]"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C19H35NO5.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(21)20-16(19(24)25)14-15-18(22)23;/h16H,2-15H2,1H3,(H,20,21)(H,22,23)(H,24,25);/q;+1/p-1/t16-;/m0./s1": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "Potassium (2s)-4-carboxy-2-(tetradecanoylamino)butanoate"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "Potassium (2s)-4-carboxy-2-(tetradecanoylamino)butanoate"
        ]
      },
      "attested_by": {
        "Potassium (2s)-4-carboxy-2-(tetradecanoylamino)butanoate": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        395.581
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)[O-].[K+]"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)[O-].[K+]"
          ]
        }
      ],
      "attested_by": {
        "395.581": [
          "rdkit_post_consensus",
          "rdkit_pre_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": [
        395.207405
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)[O-].[K+]"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)[O-].[K+]"
          ]
        }
      ],
      "attested_by": {
        "395.207405": [
          "rdkit_post_consensus",
          "rdkit_pre_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": [
        "CCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)[O-].[K+]"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Potassium (2s)-4-carboxy-2-(tetradecanoylamino)butanoate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)[O-].[K+]"
          ]
        },
        {
          "prov:wasGeneratedBy": "semantic_typing.classify",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:wasDerivedFrom": "smiles_string"
        }
      ]
    }
  },
  "references": [
    {
      "@id": "https://chem.echa.europa.eu/100.224.441",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:71587263;CAS:72716-26-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[72716-26-8]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=72716-26-8",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "72716-26-8"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID80223018",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:138394120;CAS:72716-26-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[72716-26-8]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/897WEL7UM6",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:71587263;CAS:72716-26-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[72716-26-8]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/138394120",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:138394120;CAS:72716-26-8"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[72716-26-8]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/71587263",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:71587263;CAS:72716-26-8"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[72716-26-8]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q81977330",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:71587263;CAS:72716-26-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[72716-26-8]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "0a5725f2-2b88-4e16-9baa-ab104bb33f7d",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "multi_component_ionic",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/ChemicalSalt"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.multi_component_ionic"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "72716-26-8"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=72716-26-8"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=72716-26-8"
        }
      ],
      "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": [
        "700-938-7"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=700-938-7"
      ],
      "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/ChemicalSalt"
  ]
}

Keyboard

?
Show or hide this map
Esc
Close

More as the sections are built.