Heptanoic Acid, Ester With 2-ethyl-2-(hydroxymethyl)-1,3-propanediol Pentanoate
Everything that changed this flow. Back to the flow
3fccf08c-d4cf-447d-9a21-bb7848061c5b
By field
13 fields| Field | Changes | Written by | Latest note |
|---|---|---|---|
| properties | 5 | enrich_references, opsin_iupac, rdkit_post_consensus, rdkit_pre_consensus, withhold_ambiguous_mass | withhold_ambiguous_mass: removed molecular_mass, monoisotopic_mass; the flow carries 2 candidate structures, so no one mass describes it |
| prefLabel | 2 | bootstrap_labels, normalize_name_case | Title-cased words without internal capitals (preserved words with uppercase letters beyond the first character) |
| altLabel | 1 | consensus_match | group_key=heptanoicacid,esterwith2-ethyl-2-(hydroxymethyl)-1,3-propanediolpentanoate||dimension=Environmental > media=Water > water_body=Long-term; cas=67762-64-5; added Common Chemistry CAS names as altLabel: Trimethylolpropane heptanoate valerate; object_uuid=fo-773fb80cdc0d837f |
| cas_match_labels | 1 | consensus_match | group_key=heptanoicacid,esterwith2-ethyl-2-(hydroxymethyl)-1,3-propanediolpentanoate||dimension=Environmental > media=Water > water_body=Long-term; group_sources=['ec_inventory', 'pubchem']; cas_sources={'67762-64-5': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-773fb80cdc0d837f: {'67762-64-5': '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 air, unspecified |
| context_iri | 1 | default_context_mapping | Mapped from context mapping for source=EF 3.1, source context Emissions > Emissions to air > Emissions to air, unspecified |
| name | 1 | bootstrap_labels | Purged legacy name field to enforce prefLabel usage |
| references | 1 | enrich_references | Added references with provenance; cas_numbers=['67762-64-5']; matched_chebi_ids=[]; candidate_pubchem_cids=[106781]; selected_pubchem_cids=[106781]; 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
18| # | Step | Field | From | To | Why |
|---|---|---|---|---|---|
| 120 | bootstrap_labels | prefLabel | — | [{"@value":"heptanoic acid, ester with 2-ethyl-2-(hydroxymethyl)-1,3-propanediol pentanoate","@language":"en","source":… | Bootstrapped prefLabel from legacy name field |
| 121 | bootstrap_labels | name | heptanoic acid, ester with 2-ethyl-2-(hydroxymethyl)-1,3-propanediol pentanoate | — | Purged legacy name field to enforce prefLabel usage |
| 122 | bootstrap_labels | synonyms | ["organic","heptanoicacid,esterwith2-ethyl-2-(hydroxymethyl)-1,3-propanediolpentanoate","hatcol1503"] | [] | Removed legacy synonyms field in favor of structured labels |
| 79,478 | default_context_mapping | context | — | {"dimension":"Environmental","media":"Air","strata":"Unknown"} | Mapped from context mapping for source=EF 3.1, source context Emissions > Emissions to air > Emissions to air, unspecified |
| 79,479 | default_context_mapping | context_iri | — | https://vocab.brightway.one/flow-contexts/envi-air-unkn | Mapped from context mapping for source=EF 3.1, source context Emissions > Emissions to air > Emissions to air, unspecified |
| 213,378 | unit_normalization | unit_iri | — | https://vocab.brightway.one/units/unit/KiloGM | Unit IRI set from normalization of 'kg' |
| 221,124 | normalize_name_case | prefLabel | [{"@value":"heptanoic acid, ester with 2-ethyl-2-(hydroxymethyl)-1,3-propanediol pentanoate","@language":"en","source":… | [{"@value":"Heptanoic Acid, Ester With 2-ethyl-2-(hydroxymethyl)-1,3-propanediol Pentanoate","@language":"en","source":… | Title-cased words without internal capitals (preserved words with uppercase letters beyond the first character) |
| 227,283 | enrich_references | properties | {} | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C18H34O5"]… | Added ChEBI/PubChem properties (chebi_ids=0, pubchem_cids=1) |
| 227,284 | enrich_references | skos_definition | — | [] | Merged ChEBI/PubChem definitions into skos:definition |
| 227,285 | enrich_references | references | [] | [{"@id":"https://chem.echa.europa.eu/100.060.917","provenance":{"prov:wasGeneratedBy":"enrich_references.pubchem_identi… | Added references with provenance; cas_numbers=['67762-64-5']; matched_chebi_ids=[]; candidate_pubchem_cids=[106781]; selected_pubchem_cids=[106781]; 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 |
| 248,344 | rdkit_pre_consensus | properties | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C18H34O5"]… | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C18H34O5"]… | rdkit_pre_consensus from 'CCCCCCC(=O)OCC(CC)(CO)COC(=O)CCCC'; added: molecular_mass, monoisotopic_mass |
| 267,600 | consensus_match | altLabel | [] | [{"@value":"Trimethylolpropane heptanoate valerate","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match",… | group_key=heptanoicacid,esterwith2-ethyl-2-(hydroxymethyl)-1,3-propanediolpentanoate||dimension=Environmental > media=Water > water_body=Long-term; cas=67762-64-5; added Common Chemistry CAS names as altLabel: Trimethylolpropane heptanoate valerate; object_uuid=fo-773fb80cdc0d837f |
| 267,601 | consensus_match | cas_match_labels | — | {"67762-64-5":"exactMatch"} | group_key=heptanoicacid,esterwith2-ethyl-2-(hydroxymethyl)-1,3-propanediolpentanoate||dimension=Environmental > media=Water > water_body=Long-term; group_sources=['ec_inventory', 'pubchem']; cas_sources={'67762-64-5': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-773fb80cdc0d837f: {'67762-64-5': 'exactMatch'} |
| 273,487 | opsin_iupac | properties | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C18H34O5"]… | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C18H34O5"]… | opsin_iupac: set authoritative IUPAC name, SMILES, InChI from 'Trimethylolpropane heptanoate valerate' |
| 279,838 | rdkit_post_consensus | properties | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C18H34O5"]… | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C18H34O5",… | rdkit_post_consensus from 'CCC(CO)(CO)CO.CCCCC(=O)O.CCCCCCC(=O)O'; added: inchi2d_key_string, molecular_formula, molecular_mass, monoisotopic_mass; confirmed: smiles_string, inchi2d_string |
| 286,726 | withhold_ambiguous_mass | properties | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C18H34O5",… | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C18H34O5",… | withhold_ambiguous_mass: removed molecular_mass, monoisotopic_mass; the flow carries 2 candidate structures, so no one mass describes it |
| 320,773 | carry_associations_onto_flows | concept_associations | [] | [{"@type":"xkos:ConceptAssociation","xkos:sourceConcept":{"@id":"https://vocab.brightway.one/ef/3.1/flow/3fccf08c-d4cf-… | associations resolved on the elementary layer |
| 394,232 | link_flows_to_their_substance | types | — | ["https://w3id.org/chemrof/MolecularComplex"] | the substance's answer, copied onto its flow |
PROV-O trail
18 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/20260820T0738569779880000/120 | prefLabel | ef:agent/bootstrap_labels | ef:flow/3fccf08c-d4cf-447d-9a21-bb7848061c5b/v0 | ef:flow/3fccf08c-d4cf-447d-9a21-bb7848061c5b/v1 |
| ef:activity/change/20260820T0738569779880000/121 | name | ef:agent/bootstrap_labels | ef:flow/3fccf08c-d4cf-447d-9a21-bb7848061c5b/v1 | ef:flow/3fccf08c-d4cf-447d-9a21-bb7848061c5b/v2 |
| ef:activity/change/20260820T0738569779880000/122 | synonyms | ef:agent/bootstrap_labels | ef:flow/3fccf08c-d4cf-447d-9a21-bb7848061c5b/v2 | ef:flow/3fccf08c-d4cf-447d-9a21-bb7848061c5b/v3 |
| ef:activity/change/20260820T0738569779880000/79478 | context | ef:agent/default_context_mapping | ef:flow/3fccf08c-d4cf-447d-9a21-bb7848061c5b/v3 | ef:flow/3fccf08c-d4cf-447d-9a21-bb7848061c5b/v4 |
| ef:activity/change/20260820T0738569779880000/79479 | context_iri | ef:agent/default_context_mapping | ef:flow/3fccf08c-d4cf-447d-9a21-bb7848061c5b/v4 | ef:flow/3fccf08c-d4cf-447d-9a21-bb7848061c5b/v5 |
| ef:activity/change/20260820T0738569779880000/213378 | unit_iri | ef:agent/unit_normalization | ef:flow/3fccf08c-d4cf-447d-9a21-bb7848061c5b/v5 | ef:flow/3fccf08c-d4cf-447d-9a21-bb7848061c5b/v6 |
| ef:activity/change/20260820T0738569779880000/221124 | prefLabel | ef:agent/normalize_name_case | ef:flow/3fccf08c-d4cf-447d-9a21-bb7848061c5b/v6 | ef:flow/3fccf08c-d4cf-447d-9a21-bb7848061c5b/v7 |
| ef:activity/change/20260820T0738569779880000/227283 | properties | ef:agent/enrich_references | ef:flow/3fccf08c-d4cf-447d-9a21-bb7848061c5b/v7 | ef:flow/3fccf08c-d4cf-447d-9a21-bb7848061c5b/v8 |
| ef:activity/change/20260820T0738569779880000/227284 | skos_definition | ef:agent/enrich_references | ef:flow/3fccf08c-d4cf-447d-9a21-bb7848061c5b/v8 | ef:flow/3fccf08c-d4cf-447d-9a21-bb7848061c5b/v9 |
| ef:activity/change/20260820T0738569779880000/227285 | references | ef:agent/enrich_references | ef:flow/3fccf08c-d4cf-447d-9a21-bb7848061c5b/v9 | ef:flow/3fccf08c-d4cf-447d-9a21-bb7848061c5b/v10 |
| ef:activity/change/20260820T0738569779880000/248344 | properties | ef:agent/rdkit_pre_consensus | ef:flow/3fccf08c-d4cf-447d-9a21-bb7848061c5b/v10 | ef:flow/3fccf08c-d4cf-447d-9a21-bb7848061c5b/v11 |
| ef:activity/change/20260820T0738569779880000/267600 | altLabel | ef:agent/consensus_match | ef:flow/3fccf08c-d4cf-447d-9a21-bb7848061c5b/v11 | ef:flow/3fccf08c-d4cf-447d-9a21-bb7848061c5b/v12 |
| ef:activity/change/20260820T0738569779880000/267601 | cas_match_labels | ef:agent/consensus_match | ef:flow/3fccf08c-d4cf-447d-9a21-bb7848061c5b/v12 | ef:flow/3fccf08c-d4cf-447d-9a21-bb7848061c5b/v13 |
| ef:activity/change/20260820T0738569779880000/273487 | properties | ef:agent/opsin_iupac | ef:flow/3fccf08c-d4cf-447d-9a21-bb7848061c5b/v13 | ef:flow/3fccf08c-d4cf-447d-9a21-bb7848061c5b/v14 |
| ef:activity/change/20260820T0738569779880000/279838 | properties | ef:agent/rdkit_post_consensus | ef:flow/3fccf08c-d4cf-447d-9a21-bb7848061c5b/v14 | ef:flow/3fccf08c-d4cf-447d-9a21-bb7848061c5b/v15 |
| ef:activity/change/20260820T0738569779880000/286726 | properties | ef:agent/withhold_ambiguous_mass | ef:flow/3fccf08c-d4cf-447d-9a21-bb7848061c5b/v15 | ef:flow/3fccf08c-d4cf-447d-9a21-bb7848061c5b/v16 |
| ef:activity/change/20260820T0738569779880000/320773 | concept_associations | ef:agent/carry_associations_onto_flows | ef:flow/3fccf08c-d4cf-447d-9a21-bb7848061c5b/v16 | ef:flow/3fccf08c-d4cf-447d-9a21-bb7848061c5b/v17 |
| ef:activity/change/20260820T0738569779880000/394232 | types | ef:agent/link_flows_to_their_substance | ef:flow/3fccf08c-d4cf-447d-9a21-bb7848061c5b/v17 | ef:flow/3fccf08c-d4cf-447d-9a21-bb7848061c5b/v18 |