Brightway Flows 1.0
GitHub

Emodin

fo-d5d59af57798025c

Identity

Type
Neutral molecule
CAS
518-82-1
EC
208-258-8
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for Emodin

Alternative labels

19

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string RHMXXJGYXNZAPX-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3
IUPAC name chemrof:IUPAC_name 1,3,8-trihydroxy-6-methyl-9,10-anthracenedione
Molecular formula chemrof:molecular_formula C15H10O5
Molecular mass chemrof:molecular_mass 270.24
Monoisotopic mass chemrof:monoisotopic_mass 270.05282, 270.052823
SMILES string chemrof:smiles_string Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O

Known URLs

55

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:1888141 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=518-82-1 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:42223 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.007.509 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID5025231 enrich_references.pubchem_identifier_url
DrugBank https://go.drugbank.com/drugs/DB07715 enrich_references.chebi_xrefs
drugbank.ca https://www.drugbank.ca/drugs/DB07715 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=408120 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=622947 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL289277 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/KA46RNI6HN enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0035214 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J6.587K enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C10343 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C10343 enrich_references.pubchem_identifier_url
knapsack knapsack:C00000555 enrich_references.chebi_xrefs
lincs.smallmolecule lincs.smallmolecule:LSM-18994 enrich_references.chebi_xrefs
LIPID MAPS https://www.lipidmaps.org/databases/lmsd/LMPK13040008 enrich_references.chebi_xrefs
lipidmaps.org https://lipidmaps.org/databases/lmsd/LMPK13040008 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=27922 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C466 enrich_references.pubchem_identifier_url
pdb-ccd pdb-ccd:EMO enrich_references.chebi_xrefs
pharos.nih.gov https://pharos.nih.gov/ligands/PUW5W92PY6JC enrich_references.pubchem_identifier_url
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL289277 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/3220 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=001392 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/12563347 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/12657721 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/16077936 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/16388516 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/16959273 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/17019678 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/17022020 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/17340270 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/18193729 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/18387517 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/18473931 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/19089830 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/19409890 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/19505457 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/19799875 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/19921750 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/20139316 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21834668 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22020806 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22137788 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22144110 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22271272 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22378302 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22426603 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22452333 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22484343 enrich_references.chebi_xrefs
reaxys reaxys:1888141 enrich_references.chebi_xrefs
Wikidata https://www.wikidata.org/wiki/Q4348178 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Emodin enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
2a20bb37-256d-4e5c-aa9b-34b49cf0fd00 Environmental → Air → Aircraft cruise height EF 3.1 kg 0
3c54edd8-1918-44ed-bd56-0cb2abf67829 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 0
f59b136b-72a3-44ce-b755-d2fc00b8db26 Environmental → Air → Indoor EF 3.1 kg 0
df119f6b-8738-4dcb-ae0d-1f04e0c26d76 Environmental → Air → Long-term EF 3.1 kg 0
f74cb66e-f56b-4ebd-9133-d773b5b6ec45 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 0
3c8eb331-65a6-49bb-bb82-2315c5634fe1 Environmental → Air → Unknown EF 3.1 kg 0
8ef02f5b-8af7-4cce-a446-10884cfab8ab Environmental → Ground → Agricultural EF 3.1 kg 0
52b963fa-42d2-4a8c-9eb0-108e984dcf4c Environmental → Ground → Non-agricultural EF 3.1 kg 0
e88fdd3d-d436-4b3f-977e-2c217071c7cf Environmental → Ground → Unknown EF 3.1 kg 0
1c3201bf-f7f0-4c17-a2d9-5ad9e6fc4a94 Environmental → Water → Long-term EF 3.1 kg 0
1e8c500c-cd8b-4b54-b1f6-02e34db69441 Environmental → Water → Ocean EF 3.1 kg 0
80e8d861-41eb-4a49-aade-e6819e4db468 Environmental → Water → Surface water EF 3.1 kg 0
350e3a75-88fc-4e09-be9d-c334011e1a20 Environmental → Water → Unknown EF 3.1 kg 0

History

Everything that changed this substance (57 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-d5d59af57798025c",
  "prefLabel": [
    {
      "@value": "Emodin",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "Common Chemistry / ChEBI primary name agreement"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "1,3,8-trihydroxy-6-methyl-9,10-anthracenedione",
      "@language": "en",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "1,3,8-trihydroxy-6-methyl-9,10-anthraquinone",
      "@language": "en",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "1,3,8-Trihydroxy-6-methyl-9,10-dihydroanthracene-9,10-dione",
      "@language": "en",
      "@lang": "en",
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    },
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    },
    {
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    },
    {
      "@value": "1,6,8-Trihydroxy-3-methylanthraquinone",
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        ],
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    },
    {
      "@value": "1,8-Dihydroxy-3-(methoxymethyl)-6-methylanthracene-9,10-dione",
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      "@lang": "en",
      "provenance": {
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        ],
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      }
    },
    {
      "@value": "3-METHYL-1,6,8-TRIHYDROXYANTHRAQUINONE",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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      }
    },
    {
      "@value": "4,5,7-Trihydroxy-2-methylanthraquinone",
      "@language": "en",
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      }
    },
    {
      "@value": "9,10-Anthracenedione, 1,3,8-trihydroxy-6-methyl-",
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      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Anthraquinone, 1,3,8-trihydroxy-6-methyl-",
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      "@lang": "en",
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          "https://commonchemistry.cas.org/detail?cas_rn=518-82-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Archin",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "brightway-flows",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Emodine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=518-82-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Emodol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:518-82-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=518-82-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Frangula emodin",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:518-82-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=518-82-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Frangulic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:518-82-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=518-82-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "MeSH ID: D004642",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=518-82-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Rheum emodin",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
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          "https://commonchemistry.cas.org/detail?cas_rn=518-82-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Schuttgelb",
      "@language": "en",
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      "provenance": {
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      }
    }
  ],
  "properties": {
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      "@value": [
        "C15H10O5"
      ],
      "attested_by": {
        "C15H10O5": [
          "enrich_references.chebi_semantic",
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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        },
        {
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          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
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          ]
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      ]
    },
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    "https://w3id.org/chemrof/inchi2d_string": {
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      "rdfs:label": "InChI",
      "@value": [
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      ],
      "attested_by": {
        "InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3": [
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      }
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "RHMXXJGYXNZAPX-UHFFFAOYSA-N"
      ],
      "attested_by": {
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      "rdfs:label": "InChIKey",
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}

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