Consensus flow list

Identity

Type
Neutral molecule
CAS
481-42-5
EC
207-569-6
Origin
EF 3.1 hybrid_name_cas_v1
Changes
58 across every transformer

Structure

Structure diagram for Plumbagin

Alternative labels

11

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string VCMMXZQDRFWYSE-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C11H8O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-5,12H,1H3
IUPAC name chemrof:IUPAC_name 2-methyl-5-hydroxy-1,4-naphthoquinone
Molecular formula chemrof:molecular_formula C11H8O3
Molecular mass chemrof:molecular_mass 188.182
Monoisotopic mass chemrof:monoisotopic_mass 188.04734, 188.047344
SMILES string chemrof:smiles_string CC1=CC(=O)c2c(O)cccc2C1=O

Known URLs

41

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=481-42-5 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:8273 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.006.882 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID8075413 enrich_references.pubchem_identifier_url
drugbank.ca https://www.drugbank.ca/drugs/DB17048 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=236613 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=688284 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL295316 enrich_references.pubchem_identifier_url
gmelin gmelin:959690 enrich_references.chebi_xrefs
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/YAS4TBQ4OQ enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0256646 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J5.778I enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C10387 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C10387 enrich_references.pubchem_identifier_url
knapsack knapsack:C00002852 enrich_references.chebi_xrefs
lincs.smallmolecule lincs.smallmolecule:LSM-37061 enrich_references.chebi_xrefs
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=53369 enrich_references.pubchem_identifier_url
MetaCyc https://metacyc.org/compound?orgid=META&id=CPD-4461 enrich_references.chebi_xrefs
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C166377 enrich_references.pubchem_identifier_url
patent patent:CN1473468 enrich_references.chebi_xrefs
patent patent:IN183682 enrich_references.chebi_xrefs
patent patent:IN191797 enrich_references.chebi_xrefs
pdb-ccd pdb-ccd:90R enrich_references.chebi_xrefs
pharos.nih.gov https://pharos.nih.gov/ligands/J6ZKFU7XJ8AZ enrich_references.pubchem_identifier_url
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL295316 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/10205 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=009323 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/14727919 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/14762525 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/16078700 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/16624823 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/18974148 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/19748668 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/20858709 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21064184 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21559086 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21658027 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21741707 enrich_references.chebi_xrefs
reaxys reaxys:1870475 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q2550553 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Plumbagin enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
c073e8ba-f8ba-448e-9fd9-1c9c2f4a344f Environmental → Air → Aircraft cruise height EF 3.1 kg 2
7c8f0342-be95-495b-b2b0-ae21be012793 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
4b8dc2b5-781f-4c6f-9b8f-50cbea720d5e Environmental → Air → Indoor EF 3.1 kg 2
568255a4-9bff-44ed-ab07-12fabec8c77f Environmental → Air → Long-term EF 3.1 kg 0
263d001d-45d0-4110-a95e-de52dd212e5a Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
47194fc6-1678-400f-883a-a99f57c273bf Environmental → Air → Unknown EF 3.1 kg 2
2f1b5b61-4762-4515-a3ad-7f6306e498f9 Environmental → Ground → Agricultural EF 3.1 kg 2
17066cca-14be-40b3-b18d-17fd3ae498e0 Environmental → Ground → Non-agricultural EF 3.1 kg 2
5f0db19b-0ea2-43f8-b52c-105dd890feba Environmental → Ground → Unknown EF 3.1 kg 2
73da94f8-7811-408e-9976-2f6e11241edc Environmental → Water → Long-term EF 3.1 kg 0
10c17086-4d21-4119-991d-e7385135be4e Environmental → Water → Ocean EF 3.1 kg 2
313e32d0-9dc6-4683-bcf8-058df257ab6e Environmental → Water → Surface water EF 3.1 kg 2
58f88198-c249-4db5-8f42-c35b12842816 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (58 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-d7fafc8a297c424e",
  "prefLabel": [
    {
      "@value": "Plumbagin",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "Common Chemistry / ChEBI primary name agreement"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "1,4-Naphthalenedione, 5-hydroxy-2-methyl-",
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      "@lang": "en",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1,4-Naphthoquinone, 5-hydroxy-2-methyl-",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
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        "prov:wasDerivedFrom": "chebi synonym match"
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    },
    {
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    {
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        "prov:hadPrimarySource": [
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        "prov:wasDerivedFrom": "original name retained as altLabel"
      }
    },
    {
      "@value": "5-hydroxy-2-methylnaphthalene-1,4-dione",
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      "provenance": {
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "plumbaein",
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      "provenance": {
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "plumbagine",
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      "provenance": {
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "plumbagone",
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        "prov:wasDerivedFrom": "chebi synonym match"
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  ],
  "properties": {
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        "C11H8O3"
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      "attested_by": {
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          "rdkit_post_consensus"
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      },
      "rdfs:label": "Molecular formula",
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    },
    "https://w3id.org/chemrof/smiles_string": {
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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": [
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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_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "VCMMXZQDRFWYSE-UHFFFAOYSA-N"
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      "attested_by": {
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    },
    "https://w3id.org/chemrof/elemental_charge": {
      "@id": "https://w3id.org/chemrof/elemental_charge",
      "@value": [
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        "prov:wasDerivedFrom": "chebi.basic_property_values.charge"
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    },
    "https://w3id.org/chemrof/IUPAC_name": {
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      "rdfs:label": "IUPAC name",
      "@value": [
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