Mercaptopurine
Everything that changed this flow. Back to the flow
1c601ae9-ea28-4512-a37f-9aacd05e1f59
By field
14 fields| Field | Changes | Written by | Latest note |
|---|---|---|---|
| properties | 5 | enrich_references, normalise_property_values, opsin_iupac, rdkit_post_consensus, rdkit_pre_consensus | typed the way the ontology types it |
| altLabel | 3 | chebi_altlabels, consensus_match, strip_catalogue_altlabels | Removed 4 catalogue altLabel value(s): 'NSC 55477' (registry code), 'NSC 68293' (registry code), 'NSC 755' (registry code), 'U 4748' (grade code) |
| prefLabel | 2 | bootstrap_labels, normalize_name_case | Title-cased words without internal capitals (preserved words with uppercase letters beyond the first character) |
| cas_match_labels | 1 | consensus_match | group_key=mercaptopurine||dimension=Environmental > media=Water > water_body=Long-term; group_sources=['chebi', 'ec_inventory', 'pubchem']; cas_sources={'50-44-2': ['chebi', 'ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-80fed56ffb74b766: {'50-44-2': 'exactMatch'} |
| concept_associations | 1 | carry_associations_onto_flows | associations resolved on the elementary layer |
| context | 1 | default_context_mapping | Mapped from context mapping for source=EF 3.1, source context Emissions > Emissions to air > Emissions to lower stratosphere and upper troposphere |
| context_iri | 1 | default_context_mapping | Mapped from context mapping for source=EF 3.1, source context Emissions > Emissions to air > Emissions to lower stratosphere and upper troposphere |
| ec_numbers | 1 | ec_cross_check | Resolved from EC-inventory: 200-037-4 from CAS 50-44-2 |
| name | 1 | bootstrap_labels | Purged legacy name field to enforce prefLabel usage |
| references | 1 | enrich_references | Added references with provenance; cas_numbers=['50-44-2']; matched_chebi_ids=['http://purl.obolibrary.org/obo/CHEBI_2208', 'http://purl.obolibrary.org/obo/CHEBI_50667', 'http://purl.obolibrary.org/obo/CHEBI_94796']; candidate_pubchem_cids=[667490, 3000241, 5473386, 45039697, 86769171]; selected_pubchem_cids=[667490]; formula_similarity_expected=[]; pubchem_selection_rule=curated_cas_then_formula_similarity_then_prefer_chebi_aligned_when_unambiguous_else_keep_all_cas_matches; single_cas_commonchem_link=yes |
| skos_definition | 1 | enrich_references | Merged ChEBI/PubChem definitions into skos:definition |
| synonyms | 1 | bootstrap_labels | Removed legacy synonyms field in favor of structured labels |
| types | 1 | link_flows_to_their_substance | the substance's answer, copied onto its flow |
| unit_iri | 1 | unit_normalization | Unit IRI set from normalization of 'kg' |
Where several steps wrote one field, the last one won — and the log below shows the sequence.
Changes
21| # | Step | Field | From | To | Why |
|---|---|---|---|---|---|
| 11,520 | bootstrap_labels | prefLabel | — | [{"@value":"mercaptopurine","@language":"en","source":{"prov:wasGeneratedBy":"bootstrap_labels","prov:wasAttributedTo":… | Bootstrapped prefLabel from legacy name field |
| 11,521 | bootstrap_labels | name | mercaptopurine | — | Purged legacy name field to enforce prefLabel usage |
| 17,024 | bootstrap_labels | synonyms | ["1,7-Dihydro-6H-purine-6-thione","1,9-dihydro-6H-purine-6-thione","1H-Purine, 6-mercapto-","3,7-dihydropurine-6-thione… | [] | Removed legacy synonyms field in favor of structured labels |
| 55,108 | default_context_mapping | context | — | {"dimension":"Environmental","media":"Air","strata":"Aircraft cruise height"} | Mapped from context mapping for source=EF 3.1, source context Emissions > Emissions to air > Emissions to lower stratosphere and upper troposphere |
| 55,109 | default_context_mapping | context_iri | — | https://vocab.brightway.one/flow-contexts/envi-air-aicrhe | Mapped from context mapping for source=EF 3.1, source context Emissions > Emissions to air > Emissions to lower stratosphere and upper troposphere |
| 217,159 | unit_normalization | unit_iri | — | https://vocab.brightway.one/units/unit/KiloGM | Unit IRI set from normalization of 'kg' |
| 223,780 | normalize_name_case | prefLabel | [{"@value":"mercaptopurine","@language":"en","source":{"prov:wasGeneratedBy":"bootstrap_labels","prov:wasAttributedTo":… | [{"@value":"Mercaptopurine","@language":"en","source":{"prov:wasGeneratedBy":"bootstrap_labels","prov:wasAttributedTo":… | Title-cased words without internal capitals (preserved words with uppercase letters beyond the first character) |
| 226,931 | ec_cross_check | ec_numbers | [] | ["200-037-4"] | Resolved from EC-inventory: 200-037-4 from CAS 50-44-2 |
| 238,140 | enrich_references | properties | {} | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C5H4N4S"],… | Added ChEBI/PubChem properties (chebi_ids=3, pubchem_cids=1) |
| 238,141 | enrich_references | skos_definition | — | [{"@value":"A member of the class of purines that is 6,7-dihydro-1H-purine carrying a thione group at position 6. An ad… | Merged ChEBI/PubChem definitions into skos:definition |
| 238,142 | enrich_references | references | [] | [{"@id":"drugcentral:1708","provenance":{"prov:wasGeneratedBy":"enrich_references.chebi_xrefs","prov:wasAttributedTo":"… | Added references with provenance; cas_numbers=['50-44-2']; matched_chebi_ids=['http://purl.obolibrary.org/obo/CHEBI_2208', 'http://purl.obolibrary.org/obo/CHEBI_50667', 'http://purl.obolibrary.org/obo/CHEBI_94796']; candidate_pubchem_cids=[667490, 3000241, 5473386, 45039697, 86769171]; selected_pubchem_cids=[667490]; formula_similarity_expected=[]; pubchem_selection_rule=curated_cas_then_formula_similarity_then_prefer_chebi_aligned_when_unambiguous_else_keep_all_cas_matches; single_cas_commonchem_link=yes |
| 251,465 | rdkit_pre_consensus | properties | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C5H4N4S"],… | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C5H4N4S"],… | rdkit_pre_consensus from 'C1=NC2=C(N1)C(=S)N=CN2'; added: monoisotopic_mass |
| 255,978 | chebi_altlabels | altLabel | [] | [{"@value":"1,7-Dihydro-6H-purine-6-thione","@language":"en","source":{"prov:wasGeneratedBy":"chebi_altlabels","prov:wa… | Added 24 ChEBI synonym(s) as altLabel from 3 linked ChEBI record(s) |
| 268,580 | consensus_match | altLabel | [{"@value":"1,7-Dihydro-6H-purine-6-thione","@language":"en","source":{"prov:wasGeneratedBy":"chebi_altlabels","prov:wa… | [{"@value":"1,7-Dihydro-6H-purine-6-thione","@language":"en","source":{"prov:wasGeneratedBy":"chebi_altlabels","prov:wa… | group_key=mercaptopurine||dimension=Environmental > media=Water > water_body=Long-term; cas=50-44-2; added Common Chemistry CAS names as altLabel: 1,9-Dihydro-6<em>H</em>-purine-6-thione, 1,9-Dihydro-purine-6-thione, 1<em>H</em>-Purine, 6-mercapto-, 3,7-Dihydropurine-6-thione, 6-Mercaptopurin, 6-Thiopurine, 6<em>H</em>-Purine-6-thione, 1,7-dihydro-, 6<em>H</em>-Purine-6-thione, 1,9-dihydro-, 7-Mercapto-1,3,4,6-tetrazaindene, 9<em>H</em>-Purine-6(1<em>H</em>)-thione, Hypoxanthine, thio-, Ismipur, Leukerin, Leupurin, MeSH ID: D015122, Mercaleukim, Mercaleukin, Mern, NSC 55477, NSC 68293, NSC 755, Purine-6(1<em>H</em>)-thione, Purine-6-thiol, Purine-6-thione, Purixan, U 4748; object_uuid=fo-80fed56ffb74b766 |
| 268,581 | consensus_match | cas_match_labels | — | {"50-44-2":"exactMatch"} | group_key=mercaptopurine||dimension=Environmental > media=Water > water_body=Long-term; group_sources=['chebi', 'ec_inventory', 'pubchem']; cas_sources={'50-44-2': ['chebi', 'ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-80fed56ffb74b766: {'50-44-2': 'exactMatch'} |
| 276,644 | opsin_iupac | properties | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C5H4N4S"],… | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C5H4N4S"],… | opsin_iupac: set authoritative IUPAC name, SMILES, InChI from 'Mercaptopurine' |
| 283,270 | rdkit_post_consensus | properties | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C5H4N4S"],… | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C5H4N4S"],… | rdkit_post_consensus from 'S=c1nc[nH]c2nc[nH]c12'; confirmed: smiles_string, inchi2d_string, inchi2d_key_string, molecular_formula, molecular_mass, monoisotopic_mass |
| 289,632 | strip_catalogue_altlabels | altLabel | [{"@value":"1,7-Dihydro-6H-purine-6-thione","@language":"en","source":{"prov:wasGeneratedBy":"chebi_altlabels","prov:wa… | [{"@value":"1,7-Dihydro-6H-purine-6-thione","@language":"en","source":{"prov:wasGeneratedBy":"chebi_altlabels","prov:wa… | Removed 4 catalogue altLabel value(s): 'NSC 55477' (registry code), 'NSC 68293' (registry code), 'NSC 755' (registry code), 'U 4748' (grade code) |
| 308,581 | carry_associations_onto_flows | concept_associations | [] | [{"@type":"xkos:ConceptAssociation","xkos:sourceConcept":{"@id":"https://vocab.brightway.one/ef/3.1/flow/1c601ae9-ea28-… | associations resolved on the elementary layer |
| 390,999 | normalise_property_values | properties | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C5H4N4S"],… | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C5H4N4S"],… | typed the way the ontology types it |
| 398,858 | link_flows_to_their_substance | types | — | ["https://w3id.org/chemrof/NeutralMolecule"] | the substance's answer, copied onto its flow |
PROV-O trail
21 activitiesOne activity per change: which version of the flow it consumed, and which it produced. The values are on the change with the same number — stored once, not twice.
| Activity | Field | Agent | Used | Generated |
|---|---|---|---|---|
| ef:activity/change/20260822T0600486828500000/11520 | prefLabel | ef:agent/bootstrap_labels | ef:flow/1c601ae9-ea28-4512-a37f-9aacd05e1f59/v0 | ef:flow/1c601ae9-ea28-4512-a37f-9aacd05e1f59/v1 |
| ef:activity/change/20260822T0600486828500000/11521 | name | ef:agent/bootstrap_labels | ef:flow/1c601ae9-ea28-4512-a37f-9aacd05e1f59/v1 | ef:flow/1c601ae9-ea28-4512-a37f-9aacd05e1f59/v2 |
| ef:activity/change/20260822T0600486828500000/17024 | synonyms | ef:agent/bootstrap_labels | ef:flow/1c601ae9-ea28-4512-a37f-9aacd05e1f59/v2 | ef:flow/1c601ae9-ea28-4512-a37f-9aacd05e1f59/v3 |
| ef:activity/change/20260822T0600486828500000/55108 | context | ef:agent/default_context_mapping | ef:flow/1c601ae9-ea28-4512-a37f-9aacd05e1f59/v3 | ef:flow/1c601ae9-ea28-4512-a37f-9aacd05e1f59/v4 |
| ef:activity/change/20260822T0600486828500000/55109 | context_iri | ef:agent/default_context_mapping | ef:flow/1c601ae9-ea28-4512-a37f-9aacd05e1f59/v4 | ef:flow/1c601ae9-ea28-4512-a37f-9aacd05e1f59/v5 |
| ef:activity/change/20260822T0600486828500000/217159 | unit_iri | ef:agent/unit_normalization | ef:flow/1c601ae9-ea28-4512-a37f-9aacd05e1f59/v5 | ef:flow/1c601ae9-ea28-4512-a37f-9aacd05e1f59/v6 |
| ef:activity/change/20260822T0600486828500000/223780 | prefLabel | ef:agent/normalize_name_case | ef:flow/1c601ae9-ea28-4512-a37f-9aacd05e1f59/v6 | ef:flow/1c601ae9-ea28-4512-a37f-9aacd05e1f59/v7 |
| ef:activity/change/20260822T0600486828500000/226931 | ec_numbers | ef:agent/ec_cross_check | ef:flow/1c601ae9-ea28-4512-a37f-9aacd05e1f59/v7 | ef:flow/1c601ae9-ea28-4512-a37f-9aacd05e1f59/v8 |
| ef:activity/change/20260822T0600486828500000/238140 | properties | ef:agent/enrich_references | ef:flow/1c601ae9-ea28-4512-a37f-9aacd05e1f59/v8 | ef:flow/1c601ae9-ea28-4512-a37f-9aacd05e1f59/v9 |
| ef:activity/change/20260822T0600486828500000/238141 | skos_definition | ef:agent/enrich_references | ef:flow/1c601ae9-ea28-4512-a37f-9aacd05e1f59/v9 | ef:flow/1c601ae9-ea28-4512-a37f-9aacd05e1f59/v10 |
| ef:activity/change/20260822T0600486828500000/238142 | references | ef:agent/enrich_references | ef:flow/1c601ae9-ea28-4512-a37f-9aacd05e1f59/v10 | ef:flow/1c601ae9-ea28-4512-a37f-9aacd05e1f59/v11 |
| ef:activity/change/20260822T0600486828500000/251465 | properties | ef:agent/rdkit_pre_consensus | ef:flow/1c601ae9-ea28-4512-a37f-9aacd05e1f59/v11 | ef:flow/1c601ae9-ea28-4512-a37f-9aacd05e1f59/v12 |
| ef:activity/change/20260822T0600486828500000/255978 | altLabel | ef:agent/chebi_altlabels | ef:flow/1c601ae9-ea28-4512-a37f-9aacd05e1f59/v12 | ef:flow/1c601ae9-ea28-4512-a37f-9aacd05e1f59/v13 |
| ef:activity/change/20260822T0600486828500000/268580 | altLabel | ef:agent/consensus_match | ef:flow/1c601ae9-ea28-4512-a37f-9aacd05e1f59/v13 | ef:flow/1c601ae9-ea28-4512-a37f-9aacd05e1f59/v14 |
| ef:activity/change/20260822T0600486828500000/268581 | cas_match_labels | ef:agent/consensus_match | ef:flow/1c601ae9-ea28-4512-a37f-9aacd05e1f59/v14 | ef:flow/1c601ae9-ea28-4512-a37f-9aacd05e1f59/v15 |
| ef:activity/change/20260822T0600486828500000/276644 | properties | ef:agent/opsin_iupac | ef:flow/1c601ae9-ea28-4512-a37f-9aacd05e1f59/v15 | ef:flow/1c601ae9-ea28-4512-a37f-9aacd05e1f59/v16 |
| ef:activity/change/20260822T0600486828500000/283270 | properties | ef:agent/rdkit_post_consensus | ef:flow/1c601ae9-ea28-4512-a37f-9aacd05e1f59/v16 | ef:flow/1c601ae9-ea28-4512-a37f-9aacd05e1f59/v17 |
| ef:activity/change/20260822T0600486828500000/289632 | altLabel | ef:agent/strip_catalogue_altlabels | ef:flow/1c601ae9-ea28-4512-a37f-9aacd05e1f59/v17 | ef:flow/1c601ae9-ea28-4512-a37f-9aacd05e1f59/v18 |
| ef:activity/change/20260822T0600486828500000/308581 | concept_associations | ef:agent/carry_associations_onto_flows | ef:flow/1c601ae9-ea28-4512-a37f-9aacd05e1f59/v18 | ef:flow/1c601ae9-ea28-4512-a37f-9aacd05e1f59/v19 |
| ef:activity/change/20260822T0600486828500000/390999 | properties | ef:agent/normalise_property_values | ef:flow/1c601ae9-ea28-4512-a37f-9aacd05e1f59/v19 | ef:flow/1c601ae9-ea28-4512-a37f-9aacd05e1f59/v20 |
| ef:activity/change/20260822T0600486828500000/398858 | types | ef:agent/link_flows_to_their_substance | ef:flow/1c601ae9-ea28-4512-a37f-9aacd05e1f59/v20 | ef:flow/1c601ae9-ea28-4512-a37f-9aacd05e1f59/v21 |