Consensus flow list

Tretinoin

fo-61f8e88124ac98b8

Identity

Type
Neutral molecule
CAS
302-79-4
EC
206-129-0
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for Tretinoin

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

Alternative labels

54

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string SHGAZHPCJJPHSC-YCNIQYBTSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+
Isomeric SMILES string chemrof:isomeric_smiles_string CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1
IUPAC name chemrof:IUPAC_name (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenoic acid, (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid
Molecular formula chemrof:molecular_formula C20H28O2
Molecular mass chemrof:molecular_mass 300.442
Monoisotopic mass chemrof:monoisotopic_mass 300.20893
SMILES string chemrof:smiles_string CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)O

Known URLs

125

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=302-79-4 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:15367 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.005.573 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.111.081 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID7021239 enrich_references.pubchem_identifier_url
DrugBank https://go.drugbank.com/drugs/DB00755 enrich_references.chebi_xrefs
drugbank.ca https://www.drugbank.ca/drugs/DB00755 enrich_references.pubchem_identifier_url
drugcentral drugcentral:2722 enrich_references.chebi_xrefs
drugcentral.org https://drugcentral.org/drugcard/2722 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=122758 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=759631 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL38 enrich_references.pubchem_identifier_url
foodb.food foodb.food:FDB022710 enrich_references.chebi_xrefs
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/5688UTC01R enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0001852 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.313.469C enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.518K enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.378.058E enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J494.243D enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J690.379G enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J970.183D enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C00777 enrich_references.chebi_xrefs
KEGG https://www.genome.jp/entry/D00094 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C00777 enrich_references.pubchem_identifier_url
kegg.jp https://www.kegg.jp/entry/D00094 enrich_references.pubchem_identifier_url
LIPID MAPS https://www.lipidmaps.org/databases/lmsd/LMPR01090019 enrich_references.chebi_xrefs
lipidmaps.org https://lipidmaps.org/databases/lmsd/LMPR01090019 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=29042 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C68301 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C900 enrich_references.pubchem_identifier_url
pdb-ccd pdb-ccd:REA enrich_references.chebi_xrefs
pharmgkb.org https://www.pharmgkb.org/chemical/PA451746 enrich_references.pubchem_identifier_url
pharos.nih.gov https://pharos.nih.gov/ligands/AAM7T1JPHW13 enrich_references.pubchem_identifier_url
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL38 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/444795 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=000179 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/10022884 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/10970886 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/11073974 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/11214352 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/11332619 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/11343416 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/11437362 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/11556813 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/11722649 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/11896294 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/11904404 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/12958591 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/14581379 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/14605492 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/14627725 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/14704332 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/14705145 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/14978018 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/15194426 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/15318809 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/15327395 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/15359008 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/15376324 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/15476854 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/15537748 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/15539337 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/15675886 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/15839997 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/16569247 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/16685080 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/16688769 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/16720557 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/16819260 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/16847436 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/16920920 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/17073551 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/17166212 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/17204142 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/17447762 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/18052213 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/18085670 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/18162363 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/18183617 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/18318655 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/18322276 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/18400206 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/18404486 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/18440196 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/18678272 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/18800767 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/18819820 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/18977311 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/19018099 enrich_references.chebi_xrefs
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PubMed https://pubmed.ncbi.nlm.nih.gov/19427305 enrich_references.chebi_xrefs
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PubMed https://pubmed.ncbi.nlm.nih.gov/19597529 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/19814868 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/19841174 enrich_references.chebi_xrefs
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PubMed https://pubmed.ncbi.nlm.nih.gov/21993673 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22134377 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22177959 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22180426 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22244299 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22261335 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22428994 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22514600 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22532966 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22534100 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22538278 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22741806 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/27759097 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/29492455 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/33662750 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/33820492 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/34050114 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/34050360 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/34091189 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/7501014 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/7704533 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/7961949 enrich_references.chebi_xrefs
reaxys reaxys:2057223 enrich_references.chebi_xrefs
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/10753 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q29417 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Retinoic_acid enrich_references.chebi_xrefs
Wikipedia https://en.wikipedia.org/wiki/Tretinoin enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
7c26beec-796c-484a-aca6-f7236c93df62 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
7c19f7c3-5049-4491-88dd-0f338c9e79d7 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
a203dcec-9512-48b3-8cf6-c652978dda42 Environmental → Air → Indoor EF 3.1 kg 2
b7638133-f865-4f11-9f9a-0ac1bc6cd0dc Environmental → Air → Long-term EF 3.1 kg 0
65ff529e-8cdb-49f5-9655-89d64bf8a9aa Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
b9e2fe69-8290-42fa-bbee-6693ad4e8003 Environmental → Air → Unknown EF 3.1 kg 2
cc8d543e-defd-4d34-accb-03b8d4f245aa Environmental → Ground → Agricultural EF 3.1 kg 2
5aef1f04-f91d-476b-b3ff-7bbd2fdbd51c Environmental → Ground → Non-agricultural EF 3.1 kg 2
20f5de37-b63e-4662-9a07-5b86a5292d9d Environmental → Ground → Unknown EF 3.1 kg 2
146cf4ab-4c81-4949-9875-db4ebe05b01e Environmental → Water → Long-term EF 3.1 kg 0
d29d4b51-7130-4a54-a8e3-9caf6021c7be Environmental → Water → Ocean EF 3.1 kg 2
2f42493d-1cc1-4bdf-b621-58a0f3884992 Environmental → Water → Surface water EF 3.1 kg 2
a33971a6-9453-461a-9664-8ecd81ac0a01 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-61f8e88124ac98b8",
  "prefLabel": [
    {
      "@value": "Tretinoin",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:hadPrimarySource": [
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        "prov:wasDerivedFrom": "legacy name field"
      }
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  ],
  "altLabel": [
    {
      "@value": "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenoic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid",
      "@language": "en",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "(all-E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoic acid",
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        "prov:wasDerivedFrom": "chebi synonym match"
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    },
    {
      "@value": "2,4,6,8-Nonatetraenoic acid, 3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (all-E)-",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoic acid",
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      "provenance": {
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    {
      "@value": "3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexene-1-yl)-2,4,6,8-nonatetraenoic acid",
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      "provenance": {
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-enyl)nona-2,4,6,8-all-trans-tetraenoic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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          "http://purl.obolibrary.org/obo/CHEBI_15367"
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2E,4E,6E,8E-tetraenoic acid",
      "@language": "en",
      "@lang": "en",
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        "prov:wasDerivedFrom": "chebi synonym match"
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    },
    {
      "@value": "Aberel",
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      "provenance": {
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      }
    },
    {
      "@value": "Acide retinoique (French)",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "http://purl.obolibrary.org/obo/CHEBI_15367"
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "AGN 100335",
      "@language": "en",
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      "provenance": {
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          "http://purl.obolibrary.org/obo/CHEBI_15367"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Airol",
      "@language": "en",
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      "provenance": {
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          "https://commonchemistry.cas.org/detail?cas_rn=302-79-4"
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Aknoten",
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      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "https://commonchemistry.cas.org/detail?cas_rn=302-79-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "all-(E)-retinoic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "all-trans retinoic acid",
      "@language": "en",
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