Consensus flow list

Identity

Type
Chemical salt
CAS
813-94-5
EC
212-391-7
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for Tricalcium Dicitrate

Alternative labels

18

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string FNAQSUUGMSOBHW-UHFFFAOYSA-H
InChI2D string chemrof:inchi2d_string InChI=1S/2C6H8O7.3Ca/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;3*+2/p-6
IUPAC name chemrof:IUPAC_name Tricalcium Dicitrate
Molecular formula chemrof:molecular_formula 2C6H5O7.3Ca, C12H10Ca3O14
Molecular mass chemrof:molecular_mass 498.432
Monoisotopic mass chemrof:monoisotopic_mass 497.894828, 497.89483
SMILES string chemrof:smiles_string O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Ca+2].[Ca+2].[Ca+2]

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
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=813-94-5 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:190513 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.028.822 enrich_references.pubchem_identifier_url
ChemSpider https://www.chemspider.com/Chemical-Structure.12584.html enrich_references.chebi_xrefs
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID7061148 enrich_references.pubchem_identifier_url
DrugBank https://go.drugbank.com/drugs/DB11093 enrich_references.chebi_xrefs
drugbank.ca https://www.drugbank.ca/drugs/DB11093 enrich_references.pubchem_identifier_url
drugcentral.org https://drugcentral.org/drugcard/4479 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL2106123 enrich_references.pubchem_identifier_url
foodb.food foodb.food:FDB013368 enrich_references.chebi_xrefs
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/86117BWO7P enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0303432 enrich_references.chebi_xrefs
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C1355 enrich_references.pubchem_identifier_url
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL2106123 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/13136 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/27558620 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/27710434 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/29389571 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/29580478 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/30107042 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/30388775 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/31643038 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/32050854 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/32622256 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/34343801 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/34746580 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/35036734 enrich_references.chebi_xrefs
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/47613 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q420280 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Calcium_citrate enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
da6103cb-7fae-454f-bdae-1d646dae653d Environmental → Air → Aircraft cruise height EF 3.1 kg 2
b23e3ad9-bb21-4a7d-a62a-bf9900b5b2f7 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
9913548a-10a4-4cd0-8f6f-23c54cf0f9f6 Environmental → Air → Indoor EF 3.1 kg 2
385f0547-c388-49c1-bcd7-0e7d3846bb95 Environmental → Air → Long-term EF 3.1 kg 0
f2fcfc16-2868-46a8-bba4-3abde447fd13 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
62c47541-f003-4cf6-957e-5d4361420575 Environmental → Air → Unknown EF 3.1 kg 2
3296835d-f9a9-4432-b35f-747f9fbd8480 Environmental → Ground → Agricultural EF 3.1 kg 2
e866e7a8-6b1f-4d46-909b-49befc996aba Environmental → Ground → Non-agricultural EF 3.1 kg 2
97cd3443-9c16-4ede-9bef-f4be8a553072 Environmental → Ground → Unknown EF 3.1 kg 2
759096a0-d000-40ab-b0f4-866530477d84 Environmental → Water → Long-term EF 3.1 kg 0
edf80a37-5ef7-422e-aa5f-09fb8519cbb6 Environmental → Water → Ocean EF 3.1 kg 2
a49d3e50-550f-4213-a76c-3d4fcb7c84bd Environmental → Water → Surface water EF 3.1 kg 2
dbcee7c6-7661-4467-aa7b-4f31070ebee0 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-c7916b530ae16383",
  "prefLabel": [
    {
      "@value": "Tricalcium Dicitrate",
      "@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": "1,2,3-Propanetricarboxylic acid, 2-hydroxy-, calcium salt (2:3)",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:813-94-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=813-94-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-hydroxy-1,2,3-propanetricarboxylic acid calcium salt (2:3)",
      "@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_190513"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Acicontral",
      "@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_190513"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Calcitrate",
      "@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_190513"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "calcium 2-hydroxy-1,2,3-propanetricarboxylate (3:2)",
      "@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_190513"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "calcium 2-hydroxypropane-1,2,3-tricarboxylate (3/2)",
      "@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_190513"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "calcium 2-hydroxypropane-1,2,3-tricarboxylate (3:2)",
      "@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_190513"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Calcium citrate (Ca3(O7C6H5)2)",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:813-94-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=813-94-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "calcium citrate tribasic",
      "@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_190513"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "calcium citrate, tribasic",
      "@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_190513"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Citracal",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:813-94-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=813-94-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "citric acid calcium salt (2:3)",
      "@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_190513"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Citric acid, calcium salt (2:3)",
      "@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=813-94-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Citrical",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:813-94-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=813-94-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "tribasic calcium citrate",
      "@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_190513"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "tricalcium bis(2-hydroxypropane-1,2,3-tricarboxylic 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_190513"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "tricalcium bis(citric 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_190513"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "tricalcium citrate",
      "@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_190513"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "2C6H5O7.3Ca",
        "C12H10Ca3O14"
      ],
      "attested_by": {
        "2C6H5O7.3Ca": [
          "enrich_references.chebi_semantic"
        ],
        "C12H10Ca3O14": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
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        },
        {
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          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Ca+2].[Ca+2].[Ca+2]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Ca+2].[Ca+2].[Ca+2]"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
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          "prov:hadPrimarySource": [
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
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    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/2C6H8O7.3Ca/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;3*+2/p-6"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
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          "prov:hadPrimarySource": [
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ]
        }
      ],
      "attested_by": {
        "InChI=1S/2C6H8O7.3Ca/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;3*+2/p-6": [
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          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "FNAQSUUGMSOBHW-UHFFFAOYSA-H"
      ],
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          "enrich_references.pubchem_semantic",
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      },
      "rdfs:label": "InChIKey",
      "provenance": [
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        {
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          ]
        }
      ]
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "@value": [
        498.432
      ],
      "attested_by": {
        "498.432": [
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        ]
      },
      "rdfs:label": "Molecular mass",
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL",
      "provenance": [
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        },
        {
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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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        "497.894828": [
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        ]
      },
      "rdfs:label": "Monoisotopic mass",
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL",
      "provenance": [
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          "prov:wasDerivedFrom": "chebi.basic_property_values.monoisotopic_mass"
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