Consensus flow list

Resperine

fo-5230ee76ad8e8b67

Identity

Type
Neutral molecule
CAS
50-55-5
EC
200-047-9
Origin
EF 3.1 hybrid_name_cas_v1
Changes
59 across every transformer

Structure

Structure diagram for Resperine

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

What it is used for

1

Roles, not types. A substance bears as many as apply — sulfluramid is an insecticide and an acaricide — and each is a class ChEBI curates, asserted with ChEBI’s own has role. The narrow ones publish the broad ones alongside them, so a substance filed as a herbicide is a pesticide here too. See agricultural chemicals for what the axis is and which classes are published.

Role Definition Evidence
environmental contaminant CHEBI:78298 Any minor or unwanted substance introduced into the environment that can have undesired effects. ChEBI

Alternative labels

80

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string QEVHRUUCFGRFIF-MDEJGZGSSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
Isomeric SMILES string chemrof:isomeric_smiles_string COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC
IUPAC name chemrof:IUPAC_name Methyl (1S,2R,3R,4aS,13bR,14aS)-2,11-dimethoxy-3-[(3,4,5-trimethoxybenzoyl)oxy]-1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydroindolo[2′,3′:3,4]pyrido[1,2-b]isoquinoline-1-carboxylate
Molecular formula chemrof:molecular_formula C33H40N2O9
Molecular mass chemrof:molecular_mass 608.688
Monoisotopic mass chemrof:monoisotopic_mass 608.27338, 608.273381
SMILES string chemrof:smiles_string COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC(=O)c2cc(OC)c(OC)c(OC)c2)C1OC

Known URLs

37

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
beilstein beilstein:5326088 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=50-55-5 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28487 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.000.044 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID7021237 enrich_references.pubchem_identifier_url
DrugBank https://go.drugbank.com/drugs/DB00206 enrich_references.chebi_xrefs
drugbank.ca https://www.drugbank.ca/drugs/DB00206 enrich_references.pubchem_identifier_url
drugcentral drugcentral:2370 enrich_references.chebi_xrefs
drugcentral.org https://drugcentral.org/drugcard/2370 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=237659 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=59272 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=757309 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL772 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/8B1QWR724A enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0014351 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.359E enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C06539 enrich_references.chebi_xrefs
KEGG https://www.genome.jp/entry/D00197 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C06539 enrich_references.pubchem_identifier_url
kegg.jp https://www.kegg.jp/entry/D00197 enrich_references.pubchem_identifier_url
knapsack knapsack:C00001763 enrich_references.chebi_xrefs
lincs.smallmolecule lincs.smallmolecule:LSM-4162 enrich_references.chebi_xrefs
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=42610 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C803 enrich_references.pubchem_identifier_url
pharmgkb.org https://www.pharmgkb.org/chemical/PA451236 enrich_references.pubchem_identifier_url
pharos.nih.gov https://pharos.nih.gov/ligands/39UGF3U8RS3T enrich_references.pubchem_identifier_url
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL772 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/5770 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#3077 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=059773 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/20701244 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/20825390 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24603678 enrich_references.chebi_xrefs
reaxys reaxys:102014 enrich_references.chebi_xrefs
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/9260 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q407841 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Reserpine enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
d86c61ca-6555-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
4d9a8790-3ddd-11dd-9a9e-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
655469aa-0513-45a0-bfbb-2da989555eff Environmental → Air → Indoor EF 3.1 kg 2
4d9a8790-3ddd-11dd-9a9d-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 0
4d9a8790-3ddd-11dd-9a9f-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
4d9a8790-3ddd-11dd-9a9c-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 2
4d9a8790-3ddd-11dd-9a9a-0050c2490048 Environmental → Ground → Agricultural EF 3.1 kg 2
4d9a8790-3ddd-11dd-9aa3-0050c2490048 Environmental → Ground → Non-agricultural EF 3.1 kg 2
4d9a8790-3ddd-11dd-9a9b-0050c2490048 Environmental → Ground → Unknown EF 3.1 kg 2
4d9a8790-3ddd-11dd-9aa1-0050c2490048 Environmental → Water → Long-term EF 3.1 kg 0
4d9a8790-3ddd-11dd-9aa4-0050c2490048 Environmental → Water → Ocean EF 3.1 kg 2
4d9a8790-3ddd-11dd-9aa0-0050c2490048 Environmental → Water → Surface water EF 3.1 kg 2
4d9a8790-3ddd-11dd-9aa2-0050c2490048 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (59 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-5230ee76ad8e8b67",
  "prefLabel": [
    {
      "@value": "Resperine",
      "@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": "(-)-reserpine",
      "@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_28487"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "(3beta,16beta,17alpha,18beta,20alpha)-11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylic acid methyl ester",
      "@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_28487"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "11,17-Dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylic acid methyl ester",
      "@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=50-55-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3,4,5-trimethoxybenzoyl methyl reserpate",
      "@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_28487"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "3β,20α-Yohimban-16β-carboxylic acid, 18β-hydroxy-11,17α-dimethoxy- methyl ester 3,4,5-trimethoxybenzoate (ester)",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3β,20α-Yohimban-16β-carboxylic acid, 18β-hydroxy-11,17α-dimethoxy-, methyl ester, 3,4,5-trimethoxybenzoate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Anquil",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "https://commonchemistry.cas.org/detail?cas_rn=50-55-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Apoplon",
      "@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": "Banasil",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:50-55-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=50-55-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Bioserpine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:50-55-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=50-55-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Carpacil",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:50-55-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=50-55-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Crystoserpine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:50-55-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=50-55-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Deserpine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:50-55-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=50-55-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Elserpine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:50-55-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=50-55-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Eserpine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:50-55-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=50-55-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Eskaserp",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:50-55-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=50-55-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Hiposerpil",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:50-55-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=50-55-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Kitine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:50-55-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=50-55-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Lemiserp",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:50-55-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=50-55-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Loweserp",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:50-55-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=50-55-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Mayserpine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:50-55-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=50-55-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "MeSH ID: D012110",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:50-55-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=50-55-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Methyl (1S,2R,3R,4aS,13bR,14aS)-2,11-dimethoxy-3-[(3,4,5-trimethoxybenzoyl)oxy]-1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydroindolo[2′,3′:3,4]pyrido[1,2-b]isoquinoline-1-carboxylate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:50-55-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=50-55-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "methyl (3beta,16beta,17alpha,18beta,20alpha)-11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylate",
      "@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_28487"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Methyl reserpate 3,4,5-trimethoxybenzoate (ester)",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:50-55-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=50-55-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Quiescin",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:50-55-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=50-55-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Rau-sed",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:50-55-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=50-55-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Raucap",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:50-55-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=50-55-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Raulen",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:50-55-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=50-55-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Raunervil",
      "@language": "en",
      "@lang": "en",
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