Consensus flow list

Identity

Type
NeutralMolecule
CAS
107-95-9
EC
203-536-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
58 across every transformer

Structure

Structure diagram for β-Alanine

Alternative labels

16

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string UCMIRNVEIXFBKS-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)
IUPAC name chemrof:IUPAC_name β-Alanine
Molecular formula chemrof:molecular_formula C3H7NO2
Molecular mass chemrof:molecular_mass 89.094
Monoisotopic mass chemrof:monoisotopic_mass 89.047678, 89.04768
SMILES string chemrof:smiles_string NCCC(=O)O

Known URLs

45

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=107-95-9 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=25513-34-2 enrich_references.pubchem_identifier_url
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16958 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.003.215 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID0030823 enrich_references.pubchem_identifier_url
DrugBank https://go.drugbank.com/drugs/DB03107 enrich_references.chebi_xrefs
drugbank.ca https://www.drugbank.ca/drugs/DB03107 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=7603 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL297569 enrich_references.pubchem_identifier_url
femaflavor.org https://www.femaflavor.org/flavor-library/beta-alanine enrich_references.pubchem_identifier_url
gmelin gmelin:49614 enrich_references.chebi_xrefs
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/11P2JDE17B enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0000056 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J4.070C enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C00099 enrich_references.chebi_xrefs
KEGG https://www.genome.jp/entry/D07561 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C00099 enrich_references.pubchem_identifier_url
kegg.jp https://www.kegg.jp/entry/D07561 enrich_references.pubchem_identifier_url
knapsack knapsack:C00001333 enrich_references.chebi_xrefs
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=37049 enrich_references.pubchem_identifier_url
MetaCyc https://metacyc.org/compound?orgid=META&id=B-ALANINE enrich_references.chebi_xrefs
pdb-ccd pdb-ccd:BAL enrich_references.chebi_xrefs
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL297569 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/239 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=018621 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/11139233 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/11850512 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/12107759 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/12887142 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/14363188 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/16934791 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/18528519 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/18613640 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/19239140 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/19955842 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/20199122 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/20386120 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/20479615 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/20994958 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22735334 enrich_references.chebi_xrefs
reaxys reaxys:906793 enrich_references.chebi_xrefs
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/61 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q106345620 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q310919 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Beta-Alanine enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
45547555-01e8-4996-8c3e-32c8dc0cc8fd Environmental → Air → Aircraft cruise height EF 3.1 kg 4
83297f06-275b-4d57-8e31-16cc70352fcc Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
82565560-e18c-449a-8880-5a9a2888cda1 Environmental → Air → Indoor EF 3.1 kg 4
71db971d-eca1-4e1a-98c0-8bccda8570be Environmental → Air → Long-term EF 3.1 kg 0
e0413b92-c5b2-4f9b-aa2f-121ce59bf6b1 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
75dead39-73f1-4c7a-a30e-46d98380175f Environmental → Air → Unknown EF 3.1 kg 4
08be7235-1eeb-41aa-afed-e3eab04fc212 Environmental → Ground → Agricultural EF 3.1 kg 4
77a64fb9-7f86-46e0-8aa7-bd9b4583461d Environmental → Ground → Non-agricultural EF 3.1 kg 4
4773e399-ea6a-4b64-8bb5-5c9a1e98ef18 Environmental → Ground → Unknown EF 3.1 kg 4
28d31496-0641-47d0-9228-19c1ef5104df Environmental → Water → Long-term EF 3.1 kg 0
cb48ed5b-12a5-4d61-8d04-0ab84fa2d144 Environmental → Water → Ocean EF 3.1 kg 4
002fd4b7-081b-4470-b062-c3e31cf0ce7b Environmental → Water → Surface water EF 3.1 kg 4
61a1834c-221e-4051-a177-333c40aca153 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (58 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-8ac62fc98cb3492f",
  "prefLabel": [
    {
      "@value": "β-Alanine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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          "CAS:107-95-9",
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "Common Chemistry / ChEBI primary name agreement"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "2-Carboxyethylamine",
      "@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=107-95-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3-aminopropanoic acid",
      "@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_16958"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "3-Aminopropionic acid",
      "@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_16958"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "3-Azaniumylpropanoate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:107-95-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=107-95-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "4: PN: WO2025111600 TABLE: 2 sequence",
      "@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=107-95-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Abufene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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          "https://commonchemistry.cas.org/detail?cas_rn=107-95-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "bAla",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "http://purl.obolibrary.org/obo/CHEBI_16958"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "BETA-ALANINE",
      "@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_16958"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "beta-aminopropionic acid",
      "@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_16958"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "H-beta-Ala-OH",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "MeSH ID: D015091",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "https://commonchemistry.cas.org/detail?cas_rn=107-95-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "omega-aminopropionic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "http://purl.obolibrary.org/obo/CHEBI_16958"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Propanoic acid, 3-amino-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "https://commonchemistry.cas.org/detail?cas_rn=107-95-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "β-Aminopropanoic acid",
      "@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=107-95-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Β-aminopropionic Acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "original name retained as altLabel"
      }
    },
    {
      "@value": "ω-Aminopropionic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C3H7NO2"
      ],
      "attested_by": {
        "C3H7NO2": [
          "enrich_references.chebi_semantic",
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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          "prov:hadPrimarySource": [
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          ],
          "prov:wasDerivedFrom": "chebi.basic_property_values.generalized_empirical_formula"
        },
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
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          "prov:hadPrimarySource": [
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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": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
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      "provenance": [
        {
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        },
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          "prov:hadPrimarySource": [
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      ],
      "attested_by": {
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    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)"
      ],
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      "attested_by": {
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    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
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      "@value": [
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          "prov:hadPrimarySource": [
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      ]
    },
    "https://w3id.org/chemrof/molecular_mass": {
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      "@value": [
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      ],
      "attested_by": {
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      },
      "rdfs:label": "Molecular mass",
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          "prov:hadPrimarySource": [
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        }
      ]
    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
      "@id": "https://w3id.org/chemrof/monoisotopic_mass",
      "@value": [
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      ],
      "attested_by": {
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        "89.047678": [
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      },
      "rdfs:label": "Monoisotopic mass",
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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": [
        0
      ],
      "attested_by": {
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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:hadPrimarySource": [
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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": [
        "β-Alanine"
      ],
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ]
      },
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