Consensus flow list

Identity

Type
Zwitterion
CAS
407-64-7
EC
457-470-9
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for Bubet

Alternative labels

15

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string JHPNVNIEXXLNTR-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3
IUPAC name chemrof:IUPAC_name 4-(trimethylammonio)butanoate
Molecular formula chemrof:molecular_formula C7H15NO2
Molecular mass chemrof:molecular_mass 145.202
Monoisotopic mass chemrof:monoisotopic_mass 145.110279, 145.11028
SMILES string chemrof:smiles_string C[N+](C)(C)CCCC(=O)[O-]

Known URLs

18

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=407-64-7 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16244 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.114.246 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID00961102 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL2074645 enrich_references.pubchem_identifier_url
ecmdb ecmdb:ECMDB21336 enrich_references.chebi_xrefs
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/HD7GI3HY9Q enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0001161 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0006831 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J33.396D enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=166512 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=39059 enrich_references.pubchem_identifier_url
MetaCyc https://metacyc.org/compound?orgid=META&id=GAMMA-BUTYROBETAINE enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/725 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/3148329 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/398096 enrich_references.chebi_xrefs
reaxys reaxys:3538300 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q27073962 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
871d6c7d-13de-42f3-be7d-25a2fc151213 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
37556a00-715f-4a8e-a2c4-ea313d2fa99b Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
fdcbeb85-b468-4aa4-8662-490a4df560de Environmental → Air → Indoor EF 3.1 kg 4
941aee3a-99f6-48b8-bd87-9612296d7bd7 Environmental → Air → Long-term EF 3.1 kg 0
a8075898-c12f-4253-acdd-29585fb56fc5 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
ce28f227-b906-4cd0-b953-98edb8cbf47b Environmental → Air → Unknown EF 3.1 kg 4
990dd445-30b8-4d83-865d-4fa8dd941172 Environmental → Ground → Agricultural EF 3.1 kg 4
6f5c5130-10cf-4ffd-ad5f-ee0d11d950e6 Environmental → Ground → Non-agricultural EF 3.1 kg 4
0f02be56-ae1e-467d-acda-3370779b0619 Environmental → Ground → Unknown EF 3.1 kg 4
fae2a2a2-6661-4e8d-adba-cf1017a760d2 Environmental → Water → Long-term EF 3.1 kg 0
abded67b-1f3e-41e9-82de-4eca26fc48eb Environmental → Water → Ocean EF 3.1 kg 4
5ece2758-5acf-472b-869a-77285c54a70b Environmental → Water → Surface water EF 3.1 kg 4
e205d445-d739-4483-abd9-d8f813844acc 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-d95c3e6d09b3e84e",
  "prefLabel": [
    {
      "@value": "Bubet",
      "@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": "(3-Carboxypropyl)trimethylammonium hydroxide, inner salt",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:407-64-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=407-64-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1-Propanaminium, 3-carboxy-N,N,N-trimethyl-, inner salt",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:407-64-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=407-64-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3-Dehydroxycarnitine",
      "@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_16244"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "4-(N-trimethylamino)butyrate",
      "@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_16244"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "4-(trimethylamino)butanoate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "4-(trimethylammonio)butanoate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "4-butyrobetaine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Actinine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
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          "http://purl.obolibrary.org/obo/CHEBI_16244"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Ammonium, (3-carboxypropyl)trimethyl-, hydroxide, inner salt",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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    },
    {
      "@value": "butyrobetaine",
      "@language": "en",
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        ],
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      }
    },
    {
      "@value": "deoxycarnitine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "gamma-Butyrobetain",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "gamma-butyrobetaine",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "γ-Aminobutyric acid betaine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "γ-Butyrobetaine",
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  ],
  "properties": {
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      "@value": [
        "C7H15NO2"
      ],
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      },
      "rdfs:label": "Molecular formula",
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          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C[N+](C)(C)CCCC(=O)[O-]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "C[N+](C)(C)CCCC(=O)[O-]"
      ],
      "provenance": [
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      "rdfs:label": "InChI",
      "@value": [
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