(R*,R*)-1,4-dimercaptobutane-2,3-diol
Everything that changed this flow. Back to the flow
d40166a5-f0de-4c99-94eb-1efd84af0ad8
By field
14 fields| Field | Changes | Written by | Latest note |
|---|---|---|---|
| properties | 6 | enrich_references, link_flows_to_their_substance, normalise_property_values, opsin_iupac, rdkit_post_consensus, rdkit_pre_consensus | the substance's answer, copied onto its flow |
| altLabel | 3 | chebi_altlabels, consensus_match, strip_catalogue_altlabels | Removed 1 catalogue altLabel value(s): 'WR 34678' (grade code) |
| cas_match_labels | 1 | consensus_match | group_key=(r*,r*)-1,4-dimercaptobutane-2,3-diol||dimension=Environmental > media=Water > water_body=Surface water; group_sources=['chebi', 'ec_inventory', 'pubchem']; cas_sources={'3483-12-3': ['chebi', 'ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-84dc2870d5467778: {'3483-12-3': '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 water > Emissions to sea water |
| context_iri | 1 | default_context_mapping | Mapped from context mapping for source=EF 3.1, source context Emissions > Emissions to water > Emissions to sea water |
| ec_numbers | 1 | ec_cross_check | Resolved from EC-inventory: 222-468-7 from CAS 3483-12-3 |
| name | 1 | bootstrap_labels | Purged legacy name field to enforce prefLabel usage |
| prefLabel | 1 | bootstrap_labels | Bootstrapped prefLabel from legacy name field |
| references | 1 | enrich_references | Added references with provenance; cas_numbers=['3483-12-3']; matched_chebi_ids=['http://purl.obolibrary.org/obo/CHEBI_18320', 'http://purl.obolibrary.org/obo/CHEBI_42106']; candidate_pubchem_cids=[3114, 19001, 439196, 446094, 51341375]; selected_pubchem_cids=[19001, 439196]; 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 |
|---|---|---|---|---|---|
| 9,359 | bootstrap_labels | prefLabel | — | [{"@value":"(R*,R*)-1,4-dimercaptobutane-2,3-diol","@language":"en","source":{"prov:wasGeneratedBy":"bootstrap_labels",… | Bootstrapped prefLabel from legacy name field |
| 9,360 | bootstrap_labels | name | (R*,R*)-1,4-dimercaptobutane-2,3-diol | — | Purged legacy name field to enforce prefLabel usage |
| 9,361 | bootstrap_labels | synonyms | ["(R*,R*)-(+-)-1,4-Dimercapto-2,3-butanediol","(R*,R*)-(1)-1,4-Dimercaptobutane-2,3-diol","(R*,R*)-1,4-Dimercapto-2,3-b… | [] | Removed legacy synonyms field in favor of structured labels |
| 175,370 | default_context_mapping | context | — | {"dimension":"Environmental","media":"Water","water_body":"Ocean"} | Mapped from context mapping for source=EF 3.1, source context Emissions > Emissions to water > Emissions to sea water |
| 175,371 | default_context_mapping | context_iri | — | https://vocab.brightway.one/flow-contexts/envi-wate-ocea | Mapped from context mapping for source=EF 3.1, source context Emissions > Emissions to water > Emissions to sea water |
| 216,457 | unit_normalization | unit_iri | — | https://vocab.brightway.one/units/unit/KiloGM | Unit IRI set from normalization of 'kg' |
| 226,922 | ec_cross_check | ec_numbers | [] | ["222-468-7"] | Resolved from EC-inventory: 222-468-7 from CAS 3483-12-3 |
| 236,138 | enrich_references | properties | {} | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C4H10O2S2"… | Added ChEBI/PubChem properties (chebi_ids=2, pubchem_cids=2) |
| 236,139 | enrich_references | skos_definition | — | [{"@value":"The threo-diastereomer of 1,4-dimercaptobutane-2,3-diol.","@language":"en","provenance":{"prov:wasGenerated… | Merged ChEBI/PubChem definitions into skos:definition |
| 236,140 | enrich_references | references | [] | [{"@id":"beilstein:2036371","provenance":{"prov:wasGeneratedBy":"enrich_references.chebi_xrefs","prov:wasAttributedTo":… | Added references with provenance; cas_numbers=['3483-12-3']; matched_chebi_ids=['http://purl.obolibrary.org/obo/CHEBI_18320', 'http://purl.obolibrary.org/obo/CHEBI_42106']; candidate_pubchem_cids=[3114, 19001, 439196, 446094, 51341375]; selected_pubchem_cids=[19001, 439196]; 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 |
| 250,897 | rdkit_pre_consensus | properties | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C4H10O2S2"… | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C4H10O2S2"… | rdkit_pre_consensus from 'C(C(C(CS)O)O)S'; added: monoisotopic_mass |
| 255,736 | chebi_altlabels | altLabel | [] | [{"@value":"(2R,3R)-1,4-dimercaptobutane-2,3-diol","@language":"en","source":{"prov:wasGeneratedBy":"chebi_altlabels","… | Added 19 ChEBI synonym(s) as altLabel from 2 linked ChEBI record(s) |
| 257,895 | consensus_match | altLabel | [{"@value":"(2R,3R)-1,4-dimercaptobutane-2,3-diol","@language":"en","source":{"prov:wasGeneratedBy":"chebi_altlabels","… | [{"@value":"(2R,3R)-1,4-dimercaptobutane-2,3-diol","@language":"en","source":{"prov:wasGeneratedBy":"chebi_altlabels","… | group_key=(r*,r*)-1,4-dimercaptobutane-2,3-diol||dimension=Environmental > media=Water > water_body=Surface water; cas=3483-12-3; added Common Chemistry CAS names as altLabel: (±)-1,4-Dimercapto-2,3-butanediol, (±)-Dithiothreitol, 1,4-Dithio-<span class="text-smallcaps">DL</span>-threitol, 2,3-Butanediol, 1,4-dimercapto-, (2<em>R</em>,3<em>R</em>)-<em>rel</em>-, 2,3-Butanediol, 1,4-dimercapto-, (<em>R</em>*,<em>R</em>*)-, <em>rel</em>-(2<em>R</em>,3<em>R</em>)-1,4-Dimercapto-2,3-butanediol, <em>threo</em>-2,3-Dihydroxy-1,4-butanedithiol, <em>threo</em>-2,3-Dihydroxy-1,4-dithiolbutane, <span class="text-smallcaps">DL</span>-1,4-Dimercapto-2,3-dihydroxybutane, <span class="text-smallcaps">DL</span>-1,4-Dithiothreitol, <span class="text-smallcaps">DL</span>-Dithiothreitol, DTT (threitol derivative), MeSH ID: D004229, Mucolyse, Reagents, Cleland's, Sputolysin, Threitol, 1,4-dithio-, WR 34678; object_uuid=fo-84dc2870d5467778 |
| 257,896 | consensus_match | cas_match_labels | — | {"3483-12-3":"exactMatch"} | group_key=(r*,r*)-1,4-dimercaptobutane-2,3-diol||dimension=Environmental > media=Water > water_body=Surface water; group_sources=['chebi', 'ec_inventory', 'pubchem']; cas_sources={'3483-12-3': ['chebi', 'ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-84dc2870d5467778: {'3483-12-3': 'exactMatch'} |
| 276,098 | opsin_iupac | properties | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C4H10O2S2"… | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C4H10O2S2"… | opsin_iupac: set authoritative IUPAC name, SMILES, InChI from '(R*,R*)-1,4-dimercaptobutane-2,3-diol' |
| 282,669 | rdkit_post_consensus | properties | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C4H10O2S2"… | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C4H10O2S2"… | rdkit_post_consensus from 'O[C@@H](CS)[C@@H](O)CS'; confirmed: smiles_string, inchi2d_string, inchi2d_key_string, molecular_formula, molecular_mass, monoisotopic_mass |
| 289,239 | strip_catalogue_altlabels | altLabel | [{"@value":"(2R,3R)-1,4-dimercaptobutane-2,3-diol","@language":"en","source":{"prov:wasGeneratedBy":"chebi_altlabels","… | [{"@value":"(2R,3R)-1,4-dimercaptobutane-2,3-diol","@language":"en","source":{"prov:wasGeneratedBy":"chebi_altlabels","… | Removed 1 catalogue altLabel value(s): 'WR 34678' (grade code) |
| 368,729 | carry_associations_onto_flows | concept_associations | [] | [{"@type":"xkos:ConceptAssociation","xkos:sourceConcept":{"@id":"https://vocab.brightway.one/ef/3.1/flow/d40166a5-f0de-… | associations resolved on the elementary layer |
| 390,445 | normalise_property_values | properties | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C4H10O2S2"… | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C4H10O2S2"… | typed the way the ontology types it |
| 398,046 | link_flows_to_their_substance | types | — | ["https://w3id.org/chemrof/NeutralMolecule"] | the substance's answer, copied onto its flow |
| 398,047 | link_flows_to_their_substance | properties | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C4H10O2S2"… | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C4H10O2S2"… | 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/20260820T0738569779880000/9359 | prefLabel | ef:agent/bootstrap_labels | ef:flow/d40166a5-f0de-4c99-94eb-1efd84af0ad8/v0 | ef:flow/d40166a5-f0de-4c99-94eb-1efd84af0ad8/v1 |
| ef:activity/change/20260820T0738569779880000/9360 | name | ef:agent/bootstrap_labels | ef:flow/d40166a5-f0de-4c99-94eb-1efd84af0ad8/v1 | ef:flow/d40166a5-f0de-4c99-94eb-1efd84af0ad8/v2 |
| ef:activity/change/20260820T0738569779880000/9361 | synonyms | ef:agent/bootstrap_labels | ef:flow/d40166a5-f0de-4c99-94eb-1efd84af0ad8/v2 | ef:flow/d40166a5-f0de-4c99-94eb-1efd84af0ad8/v3 |
| ef:activity/change/20260820T0738569779880000/175370 | context | ef:agent/default_context_mapping | ef:flow/d40166a5-f0de-4c99-94eb-1efd84af0ad8/v3 | ef:flow/d40166a5-f0de-4c99-94eb-1efd84af0ad8/v4 |
| ef:activity/change/20260820T0738569779880000/175371 | context_iri | ef:agent/default_context_mapping | ef:flow/d40166a5-f0de-4c99-94eb-1efd84af0ad8/v4 | ef:flow/d40166a5-f0de-4c99-94eb-1efd84af0ad8/v5 |
| ef:activity/change/20260820T0738569779880000/216457 | unit_iri | ef:agent/unit_normalization | ef:flow/d40166a5-f0de-4c99-94eb-1efd84af0ad8/v5 | ef:flow/d40166a5-f0de-4c99-94eb-1efd84af0ad8/v6 |
| ef:activity/change/20260820T0738569779880000/226922 | ec_numbers | ef:agent/ec_cross_check | ef:flow/d40166a5-f0de-4c99-94eb-1efd84af0ad8/v6 | ef:flow/d40166a5-f0de-4c99-94eb-1efd84af0ad8/v7 |
| ef:activity/change/20260820T0738569779880000/236138 | properties | ef:agent/enrich_references | ef:flow/d40166a5-f0de-4c99-94eb-1efd84af0ad8/v7 | ef:flow/d40166a5-f0de-4c99-94eb-1efd84af0ad8/v8 |
| ef:activity/change/20260820T0738569779880000/236139 | skos_definition | ef:agent/enrich_references | ef:flow/d40166a5-f0de-4c99-94eb-1efd84af0ad8/v8 | ef:flow/d40166a5-f0de-4c99-94eb-1efd84af0ad8/v9 |
| ef:activity/change/20260820T0738569779880000/236140 | references | ef:agent/enrich_references | ef:flow/d40166a5-f0de-4c99-94eb-1efd84af0ad8/v9 | ef:flow/d40166a5-f0de-4c99-94eb-1efd84af0ad8/v10 |
| ef:activity/change/20260820T0738569779880000/250897 | properties | ef:agent/rdkit_pre_consensus | ef:flow/d40166a5-f0de-4c99-94eb-1efd84af0ad8/v10 | ef:flow/d40166a5-f0de-4c99-94eb-1efd84af0ad8/v11 |
| ef:activity/change/20260820T0738569779880000/255736 | altLabel | ef:agent/chebi_altlabels | ef:flow/d40166a5-f0de-4c99-94eb-1efd84af0ad8/v11 | ef:flow/d40166a5-f0de-4c99-94eb-1efd84af0ad8/v12 |
| ef:activity/change/20260820T0738569779880000/257895 | altLabel | ef:agent/consensus_match | ef:flow/d40166a5-f0de-4c99-94eb-1efd84af0ad8/v12 | ef:flow/d40166a5-f0de-4c99-94eb-1efd84af0ad8/v13 |
| ef:activity/change/20260820T0738569779880000/257896 | cas_match_labels | ef:agent/consensus_match | ef:flow/d40166a5-f0de-4c99-94eb-1efd84af0ad8/v13 | ef:flow/d40166a5-f0de-4c99-94eb-1efd84af0ad8/v14 |
| ef:activity/change/20260820T0738569779880000/276098 | properties | ef:agent/opsin_iupac | ef:flow/d40166a5-f0de-4c99-94eb-1efd84af0ad8/v14 | ef:flow/d40166a5-f0de-4c99-94eb-1efd84af0ad8/v15 |
| ef:activity/change/20260820T0738569779880000/282669 | properties | ef:agent/rdkit_post_consensus | ef:flow/d40166a5-f0de-4c99-94eb-1efd84af0ad8/v15 | ef:flow/d40166a5-f0de-4c99-94eb-1efd84af0ad8/v16 |
| ef:activity/change/20260820T0738569779880000/289239 | altLabel | ef:agent/strip_catalogue_altlabels | ef:flow/d40166a5-f0de-4c99-94eb-1efd84af0ad8/v16 | ef:flow/d40166a5-f0de-4c99-94eb-1efd84af0ad8/v17 |
| ef:activity/change/20260820T0738569779880000/368729 | concept_associations | ef:agent/carry_associations_onto_flows | ef:flow/d40166a5-f0de-4c99-94eb-1efd84af0ad8/v17 | ef:flow/d40166a5-f0de-4c99-94eb-1efd84af0ad8/v18 |
| ef:activity/change/20260820T0738569779880000/390445 | properties | ef:agent/normalise_property_values | ef:flow/d40166a5-f0de-4c99-94eb-1efd84af0ad8/v18 | ef:flow/d40166a5-f0de-4c99-94eb-1efd84af0ad8/v19 |
| ef:activity/change/20260820T0738569779880000/398046 | types | ef:agent/link_flows_to_their_substance | ef:flow/d40166a5-f0de-4c99-94eb-1efd84af0ad8/v19 | ef:flow/d40166a5-f0de-4c99-94eb-1efd84af0ad8/v20 |
| ef:activity/change/20260820T0738569779880000/398047 | properties | ef:agent/link_flows_to_their_substance | ef:flow/d40166a5-f0de-4c99-94eb-1efd84af0ad8/v20 | ef:flow/d40166a5-f0de-4c99-94eb-1efd84af0ad8/v21 |