Consensus flow list

Hematoxylin

fo-43e74ca545fc17dc

Identity

Type
Neutral molecule
CAS
517-28-2
EC
208-237-3
Origin
EF 3.1 hybrid_name_cas_v1
Changes
58 across every transformer

Structure

Structure diagram for Hematoxylin

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

Alternative labels

13

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string WZUVPPKBWHMQCE-XJKSGUPXSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C16H14O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,13,17-21H,5-6H2/t13-,16+/m0/s1
Isomeric SMILES string chemrof:isomeric_smiles_string Oc1cc2c(cc1O)[C@@H]1c3ccc(O)c(O)c3OC[C@]1(O)C2
IUPAC name chemrof:IUPAC_name (6aS,11bR)-7,11b-dihydrobenz[b]indeno[1,2-d]pyran-3,4,6a,9,10(6H)-pentol
Molecular formula chemrof:molecular_formula C16H14O6
Molecular mass chemrof:molecular_mass 302.282
Monoisotopic mass chemrof:monoisotopic_mass 302.079038, 302.07904
SMILES string chemrof:smiles_string Oc1cc2c(cc1O)C1c3ccc(O)c(O)c3OCC1(O)C2

Known URLs

18

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:1688573 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=517-28-2 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:5601 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.007.490 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID8020678 enrich_references.pubchem_identifier_url
drugbank.ca https://www.drugbank.ca/drugs/DB16871 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL477197 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/YKM8PY2Z55 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J231.703F enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C09931 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C09931 enrich_references.pubchem_identifier_url
knapsack knapsack:C00002993 enrich_references.chebi_xrefs
lipidmaps.org https://lipidmaps.org/databases/lmsd/LMPK12100063 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=23066 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C75425 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/442514 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q1146112 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Haematoxylin enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
0d79ecd1-6556-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
fe0acd60-3ddc-11dd-a367-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
80795d4d-b5cd-4c60-bd8f-c202f62c3024 Environmental → Air → Indoor EF 3.1 kg 2
fe0acd60-3ddc-11dd-a366-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 0
fe0acd60-3ddc-11dd-a368-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
fe0acd60-3ddc-11dd-a365-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 2
fe0acd60-3ddc-11dd-a363-0050c2490048 Environmental → Ground → Agricultural EF 3.1 kg 2
4d9a8790-3ddd-11dd-8d28-0050c2490048 Environmental → Ground → Non-agricultural EF 3.1 kg 2
fe0acd60-3ddc-11dd-a364-0050c2490048 Environmental → Ground → Unknown EF 3.1 kg 2
fe0acd60-3ddc-11dd-a36a-0050c2490048 Environmental → Water → Long-term EF 3.1 kg 0
4d9a8790-3ddd-11dd-8d29-0050c2490048 Environmental → Water → Ocean EF 3.1 kg 2
fe0acd60-3ddc-11dd-a369-0050c2490048 Environmental → Water → Surface water EF 3.1 kg 2
fe0acd60-3ddc-11dd-a36b-0050c2490048 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-43e74ca545fc17dc",
  "prefLabel": [
    {
      "@value": "Hematoxylin",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "(+)-hematoxylin",
      "@language": "en",
      "@lang": "en",
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    },
    {
      "@value": "(6AS,11bR)-7,11b-dihydro-6H-indeno[2,1-c]chromene-3,4,6a,9,10-pentol",
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    },
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    },
    {
      "@value": "cis-(+)-7,11b-dihydrobenz[b]indeno[1,2-d]pyran-3,4,6a,9,10(6H)-pentol",
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    },
    {
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      }
    },
    {
      "@value": "Hematoxyline",
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      "provenance": {
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    },
    {
      "@value": "hydroxybrasilin",
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    },
    {
      "@value": "hydroxybrazilin",
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    },
    {
      "@value": "MeSH ID: D006416",
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