Consensus flow list

Rifampicin

fo-71973b84f04dabf6

Identity

Type
Neutral molecule
CAS
13292-46-1
EC
236-312-0
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for Rifampicin

This substance carries 3 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

40

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string JQXXHWHPUNPDRT-WLSIYKJHSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55), InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1
Isomeric SMILES string chemrof:isomeric_smiles_string CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C, C[C@H]1/C=C/C=C(\C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C=N/N5CCN(CC5)C)/C
IUPAC name chemrof:IUPAC_name [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-2,15,17,27,29-pentakis(oxidanyl)-6,23-bis(oxidanylidene)-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] ethanoate, [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate, acetic acid [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(E)-(4-methyl-1-piperazinyl)iminomethyl]-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] ester, acetic acid [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-6,23-diketo-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(E)-(4-methylpiperazino)iminomethyl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] ester
Molecular formula chemrof:molecular_formula C43H58N4O12
Molecular mass chemrof:molecular_mass 822.953
Monoisotopic mass chemrof:monoisotopic_mass 822.40512, 822.405123
SMILES string chemrof:smiles_string COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C

Known URLs

68

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=13292-46-1 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28077 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.032.997 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID6021244 enrich_references.pubchem_identifier_url
DrugBank https://go.drugbank.com/drugs/DB01045 enrich_references.chebi_xrefs
drugbank.ca https://www.drugbank.ca/drugs/DB01045 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=113926 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL374478 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/VJT6J7R4TR enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0015179 enrich_references.chebi_xrefs
KEGG https://www.genome.jp/entry/C06688 enrich_references.chebi_xrefs
KEGG https://www.genome.jp/entry/D00211 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C06688 enrich_references.pubchem_identifier_url
kegg.jp https://www.kegg.jp/entry/D00211 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=51579 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C811 enrich_references.pubchem_identifier_url
patent patent:NL6509961 enrich_references.chebi_xrefs
patent patent:US3342810 enrich_references.chebi_xrefs
pdb-ccd pdb-ccd:RFP enrich_references.chebi_xrefs
pharos.nih.gov https://pharos.nih.gov/ligands/BXQPUNPL36WD enrich_references.pubchem_identifier_url
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL374478 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/135398735 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=007228 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=088820 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=494625 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=504601 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=504602 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=558286 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/11600355 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/14665784 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/14670633 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/15331348 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/15383168 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/15705662 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/16159084 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/16515773 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/17828712 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/18332862 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/19386087 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/19458074 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/19723399 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24718527 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/25720500 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/26725427 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/26819743 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/27082586 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/27143080 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/27182275 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/27242224 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/27470132 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/27569735 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/27617596 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/27640793 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/27755552 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/27795624 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/27883163 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/27965540 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/27993874 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/28081169 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/28118809 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/28181840 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/28184157 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/28207542 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/28262820 enrich_references.chebi_xrefs
reaxys reaxys:5723476 enrich_references.chebi_xrefs
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/9384 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q422652 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Rifampicin enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
29068975-6556-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
4d9a8790-3ddd-11dd-9aa9-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
956af1a2-c2fc-4c7c-a414-5585bec769c5 Environmental → Air → Indoor EF 3.1 kg 2
4d9a8790-3ddd-11dd-9aa8-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 0
4d9a8790-3ddd-11dd-9aaa-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
4d9a8790-3ddd-11dd-9aa7-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 2
4d9a8790-3ddd-11dd-9aa5-0050c2490048 Environmental → Ground → Agricultural EF 3.1 kg 2
fe0acd60-3ddc-11dd-a1d3-0050c2490048 Environmental → Ground → Non-agricultural EF 3.1 kg 2
4d9a8790-3ddd-11dd-9aa6-0050c2490048 Environmental → Ground → Unknown EF 3.1 kg 2
4d9a8790-3ddd-11dd-9aac-0050c2490048 Environmental → Water → Long-term EF 3.1 kg 0
fe0acd60-3ddc-11dd-a1d4-0050c2490048 Environmental → Water → Ocean EF 3.1 kg 2
4d9a8790-3ddd-11dd-9aab-0050c2490048 Environmental → Water → Surface water EF 3.1 kg 2
4d9a8790-3ddd-11dd-9aad-0050c2490048 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (57 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-71973b84f04dabf6",
  "prefLabel": [
    {
      "@value": "Rifampicin",
      "@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": "(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-{(E)-[(4-methylpiperazin-1-yl)imino]methyl}-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1(4,7).0(5,28)]triaconta-1(28),1(29),2,4,9,19,21,25,27-nonaen-13-yl acetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "2,7-(Epoxypentadeca[1,11,13]trienimino)naphtho[2,1-b]furan, rifamycin deriv.",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=13292-46-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2,7-(Epoxypentadeca[1,11,13]trienimino)naphtho[2,1-b]furan-1,11(2H)-dione, 5,6,9,17,19,21-hexahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-8-[N-(4-methyl-1-piperazinyl)formimidoyl]-, 21-acetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=13292-46-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2,7-(Epoxypentadeca[1,11,13]trienimino)naphtho[2,1-b]furan-1,11(2H)-dione, 5,6,9,17,19,21-hexahydroxy-23-methoxy-2,4,12,16,20,22-heptamethyl-8-[N-(4-methyl-1-piperazinyl)formimidoyl]-, 21-acetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=13292-46-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3-(((4-Methyl-1-piperazinyl)imino)methyl)rifamycin SV",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "3-[(4-Methyl-1-piperazinyl)iminomethyl]rifamycin SV",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:13292-46-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=13292-46-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3-[[(4-Methyl-1-piperazinyl)imino]methyl]rifamycin",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:13292-46-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=13292-46-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "5,6,9,17,19,21-Hexahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-8-[N-(4-methyl-1-piperazinyl)formimidoyl]-2,7-(epoxypentadeca[1,11,13]trienimino)-naphtho[2,1-b]furan-1,11(2H)-dione 21-acetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:hadPrimarySource": [
          "CAS:13292-46-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=13292-46-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Abrifam",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:13292-46-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=13292-46-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Ba 41166/E",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:13292-46-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=13292-46-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Eremfat",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:13292-46-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=13292-46-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Famcin",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:13292-46-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=13292-46-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "L 5103 Lepetit",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:13292-46-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=13292-46-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "R-Cin",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:13292-46-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=13292-46-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Refampicin",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:13292-46-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=13292-46-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "RFP",
      "@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_28077"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Rifa",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
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