Consensus flow list

Ochratoxin A

fo-07db5aaa2bb9f412

Identity

Type
Neutral molecule
CAS
303-47-9
EC
206-143-7
Origin
EF 3.1 hybrid_name_cas_v1
Changes
61 across every transformer

Structure

Structure diagram for Ochratoxin A

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

Alternative labels

16

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string RWQKHEORZBHNRI-BMIGLBTASA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)/t10-,15+/m1/s1
Isomeric SMILES string chemrof:isomeric_smiles_string C[C@@H]1Cc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1
IUPAC name chemrof:IUPAC_name (2S)-2-{[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carbonyl]amino}-3-phenylpropanoic acid
Molecular formula chemrof:molecular_formula C20H18ClNO6
Molecular mass chemrof:molecular_mass 403.818
Monoisotopic mass chemrof:monoisotopic_mass 403.08226, 403.082265
SMILES string chemrof:smiles_string CC1Cc2c(Cl)cc(C(=O)NC(Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1

Known URLs

47

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=303-47-9 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:7719 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.005.586 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID7021073 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL589366 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/1779SX6LUY enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0029399 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.519I enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C09955 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C09955 enrich_references.pubchem_identifier_url
knapsack knapsack:C00003008 enrich_references.chebi_xrefs
lincs.smallmolecule lincs.smallmolecule:LSM-5521 enrich_references.chebi_xrefs
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=43813 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C44427 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/442530 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#2811 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/11513689 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/11899122 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/15056805 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/16022500 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/16097797 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/16293235 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/16332622 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/16332628 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/16781114 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/17195275 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/17218050 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/17580629 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/18638518 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/18680942 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/19919898 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/20201966 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23282670 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23296271 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23358140 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23369011 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/29950703 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/33078253 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/33138019 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/33171643 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/33338836 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/8941986 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/8956233 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/9894829 enrich_references.chebi_xrefs
reaxys reaxys:1301486 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q1885038 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Ochratoxin_A enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
041ff941-6556-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
08a91e70-3ddc-11dd-a328-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
dc693b63-447b-4e9a-a073-d88ffeda2445 Environmental → Air → Indoor EF 3.1 kg 2
08a91e70-3ddc-11dd-a327-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 0
08a91e70-3ddc-11dd-a329-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
08a91e70-3ddc-11dd-a326-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 2
08a91e70-3ddc-11dd-a324-0050c2490048 Environmental → Ground → Agricultural EF 3.1 kg 2
08a91e70-3ddc-11dd-a32d-0050c2490048 Environmental → Ground → Non-agricultural EF 3.1 kg 2
08a91e70-3ddc-11dd-a325-0050c2490048 Environmental → Ground → Unknown EF 3.1 kg 2
08a91e70-3ddc-11dd-a32b-0050c2490048 Environmental → Water → Long-term EF 3.1 kg 0
08a91e70-3ddc-11dd-a32e-0050c2490048 Environmental → Water → Ocean EF 3.1 kg 2
08a91e70-3ddc-11dd-a32a-0050c2490048 Environmental → Water → Surface water EF 3.1 kg 2
08a91e70-3ddc-11dd-a32c-0050c2490048 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (61 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-07db5aaa2bb9f412",
  "prefLabel": [
    {
      "@value": "Ochratoxin A",
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  "altLabel": [
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    {
      "@value": "(2S)-2-{[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carbonyl]amino}-3-phenylpropanoic acid",
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    },
    {
      "@value": "(R)-N-((5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl)phenylalanine",
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    },
    {
      "@value": "(R)-N-[(5-Chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-benzo[c]pyran-7-yl)carbonyl]-3-phenylalanine",
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      "@lang": "en",
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    {
      "@value": "3R,14S-Ochratoxin A",
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    {
      "@value": "Alanine, N-[(5-chloro-8-hydroxy-3-methyl-1-oxo-7-isochromanyl)carbonyl]-3-phenyl-, (-)-",
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    },
    {
      "@value": "L-Phenylalanine, N-[(5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl]-, (R)-",
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    },
    {
      "@value": "L-Phenylalanine, N-[[(3R)-5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl]carbonyl]-",
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    },
    {
      "@value": "N-(((3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-7-isochromanyl)carbonyl)-3-phenyl-L-alanine",
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      "@value": "N-[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carbonyl]-L-phenylalanine",
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    },
    {
      "@value": "OTA",
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    },
    {
      "@value": "Phe-OTA",
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      }
    },
    {
      "@value": "Phenylalanine-ochratoxin A",
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  "properties": {
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    },
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      "rdfs:label": "SMILES",
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      "@value": [
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        },
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      "rdfs:label": "InChIKey",
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