Flow object JSON
{
"flow_object_id": "fo-572e42b19b3a79a3",
"prefLabel": [
{
"@value": "Barium Neodecanoate",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "bootstrap_labels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "legacy name field"
}
}
],
"altLabel": [
{
"@value": "Neodecanoic acid, barium salt",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:55172-98-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=55172-98-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Neodecanoic acid, barium salt (2:1)",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:55172-98-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=55172-98-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C20H38BaO4"
],
"attested_by": {
"C20H38BaO4": [
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "Molecular formula",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:108681",
"CID:111526",
"CID:14513574",
"CID:73555865"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(C)(C)CCCCCC(=O)[O-].CC(C)(C)CCCCCC(=O)[O-].[Ba+2]"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"CJLKLWVNWFVXOI-UHFFFAOYSA-L",
"QJFWQPOUERXNAS-UHFFFAOYSA-L",
"ROSHGJWNZDDJFF-UHFFFAOYSA-L",
"ZHJXIXXWMBEOSM-UHFFFAOYSA-L"
],
"attested_by": {
"CJLKLWVNWFVXOI-UHFFFAOYSA-L": [
"enrich_references.pubchem_semantic"
],
"QJFWQPOUERXNAS-UHFFFAOYSA-L": [
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
],
"ROSHGJWNZDDJFF-UHFFFAOYSA-L": [
"enrich_references.pubchem_semantic"
],
"ZHJXIXXWMBEOSM-UHFFFAOYSA-L": [
"enrich_references.pubchem_semantic"
]
},
"rdfs:label": "InChIKey",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:108681",
"CID:111526",
"CID:14513574",
"CID:73555865"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(C)(C)CCCCCC(=O)[O-].CC(C)(C)CCCCCC(=O)[O-].[Ba+2]"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"rdfs:label": "SMILES",
"@value": [
"CC(C)(C)CCCCCC(=O)[O-].CC(C)(C)CCCCCC(=O)[O-].[Ba+2]"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Barium Neodecanoate"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(C)(C)CCCCCC(=O)[O-].CC(C)(C)CCCCCC(=O)[O-].[Ba+2]"
]
}
],
"attested_by": {
"CC(C)(C)CCCCCC(=O)[O-].CC(C)(C)CCCCCC(=O)[O-].[Ba+2]": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"rdfs:label": "InChI",
"@value": [
"InChI=1S/2C10H20O2.Ba/c2*1-10(2,3)8-6-4-5-7-9(11)12;/h2*4-8H2,1-3H3,(H,11,12);/q;;+2/p-2"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Barium Neodecanoate"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(C)(C)CCCCCC(=O)[O-].CC(C)(C)CCCCCC(=O)[O-].[Ba+2]"
]
}
],
"attested_by": {
"InChI=1S/2C10H20O2.Ba/c2*1-10(2,3)8-6-4-5-7-9(11)12;/h2*4-8H2,1-3H3,(H,11,12);/q;;+2/p-2": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"rdfs:label": "IUPAC name",
"@value": [
"Barium Neodecanoate"
],
"provenance": {
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Barium Neodecanoate"
]
},
"attested_by": {
"Barium Neodecanoate": [
"opsin_iupac"
]
}
}
},
"references": [
{
"@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J332.590C",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:111526;CAS:55172-98-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[55172-98-0]"
}
},
{
"@id": "https://chem.echa.europa.eu/100.054.081",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:108681;CAS:55172-98-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[55172-98-0]"
}
},
{
"@id": "https://chem.echa.europa.eu/100.065.516",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:111526;CAS:55172-98-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[55172-98-0]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=55172-98-0",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"55172-98-0"
],
"prov:wasDerivedFrom": "cas_numbers"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID10883189",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:111526;CAS:55172-98-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[55172-98-0]"
}
},
{
"@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/6V96R5G8MM",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:111526;CAS:55172-98-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[55172-98-0]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/108681",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:108681;CAS:55172-98-0"
],
"prov:wasDerivedFrom": "pubchem.by_cas[55172-98-0]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/111526",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:111526;CAS:55172-98-0"
],
"prov:wasDerivedFrom": "pubchem.by_cas[55172-98-0]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/14513574",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:14513574;CAS:55172-98-0"
],
"prov:wasDerivedFrom": "pubchem.by_cas[55172-98-0]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/73555865",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:73555865;CAS:55172-98-0"
],
"prov:wasDerivedFrom": "pubchem.by_cas[55172-98-0]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q126677807",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:108681;CAS:55172-98-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[55172-98-0]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q27265579",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:111526;CAS:55172-98-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[55172-98-0]"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "0cc20896-1c3c-4715-881b-022c71d4d4a3",
"seed_source": "EF 3.1",
"semantic_typing": {
"rule": "multi_component_ionic",
"reason": "",
"types": [
"https://w3id.org/chemrof/ChemicalSalt"
],
"provenance": {
"prov:wasGeneratedBy": "semantic_typing.classify",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:wasDerivedFrom": "semantic_typing.rule.multi_component_ionic"
}
}
},
"classifications": {
"http://semanticscience.org/resource/CHEMINF_000446": {
"@value": [
"55172-98-0"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=55172-98-0"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=55172-98-0"
}
],
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "cas_numbers"
}
},
"http://semanticscience.org/resource/CHEMINF_000447": {
"@value": [
"259-509-3"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=259-509-3"
],
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "ec_numbers"
}
}
},
"origin_qualifier": null,
"parent_flow_object_id": null,
"parent_intervention_id": null,
"@type": [
"https://w3id.org/chemrof/ChemicalSalt"
]
}