Flow object JSON
{
"flow_object_id": "fo-0b26cc2f3e904f3b",
"prefLabel": [
{
"@value": "Isopropyl Isodecanoate",
"@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": "Crodamol IPIS",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:68171-33-5",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=68171-33-5"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Isooctadecanoic acid, 1-methylethyl ester",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:68171-33-5",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=68171-33-5"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Isopropyl isostearate",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:68171-33-5",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=68171-33-5"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Nikkol EPIS",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:68171-33-5",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=68171-33-5"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Nikkol IPIS",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:68171-33-5",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=68171-33-5"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Prisorine IPIS 2021",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:68171-33-5",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=68171-33-5"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Unimate IPIS",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:68171-33-5",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=68171-33-5"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C21H42O2"
],
"attested_by": {
"C21H42O2": [
"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:94625"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(C)CCCCCCCCCCCCCCC(=O)OC(C)C"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"NEOZOXKVMDBOSG-UHFFFAOYSA-N"
],
"attested_by": {
"NEOZOXKVMDBOSG-UHFFFAOYSA-N": [
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "InChIKey",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:94625"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(C)CCCCCCCCCCCCCCC(=O)OC(C)C"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"rdfs:label": "SMILES",
"@value": [
"CC(C)CCCCCCCCCCCCCCC(=O)OC(C)C"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Isooctadecanoic acid, 1-methylethyl ester"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(C)CCCCCCCCCCCCCCC(=O)OC(C)C"
]
}
],
"attested_by": {
"CC(C)CCCCCCCCCCCCCCC(=O)OC(C)C": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"rdfs:label": "InChI",
"@value": [
"InChI=1S/C21H42O2/c1-19(2)17-15-13-11-9-7-5-6-8-10-12-14-16-18-21(22)23-20(3)4/h19-20H,5-18H2,1-4H3"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Isooctadecanoic acid, 1-methylethyl ester"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(C)CCCCCCCCCCCCCCC(=O)OC(C)C"
]
}
],
"attested_by": {
"InChI=1S/C21H42O2/c1-19(2)17-15-13-11-9-7-5-6-8-10-12-14-16-18-21(22)23-20(3)4/h19-20H,5-18H2,1-4H3": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"rdfs:label": "IUPAC name",
"@value": [
"Isooctadecanoic acid, 1-methylethyl ester"
],
"provenance": {
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Isooctadecanoic acid, 1-methylethyl ester"
]
},
"attested_by": {
"Isooctadecanoic acid, 1-methylethyl ester": [
"opsin_iupac"
]
}
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"rdfs:label": "Molecular mass",
"@value": [
326.565
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(C)CCCCCCCCCCCCCCC(=O)OC(C)C"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(C)CCCCCCCCCCCCCCC(=O)OC(C)C"
]
}
],
"attested_by": {
"326.565": [
"rdkit_post_consensus",
"rdkit_pre_consensus"
]
},
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
},
"https://w3id.org/chemrof/monoisotopic_mass": {
"@id": "https://w3id.org/chemrof/monoisotopic_mass",
"rdfs:label": "Monoisotopic mass",
"@value": [
326.318481
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(C)CCCCCCCCCCCCCCC(=O)OC(C)C"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(C)CCCCCCCCCCCCCCC(=O)OC(C)C"
]
}
],
"attested_by": {
"326.318481": [
"rdkit_post_consensus",
"rdkit_pre_consensus"
]
},
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
}
},
"references": [
{
"@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J24.705G",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:94625;CAS:68171-33-5"
],
"prov:wasDerivedFrom": "pubchem.identifiers[68171-33-5]"
}
},
{
"@id": "https://chem.echa.europa.eu/100.046.031",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:94625;CAS:68171-33-5"
],
"prov:wasDerivedFrom": "pubchem.identifiers[68171-33-5]"
}
},
{
"@id": "https://chem.echa.europa.eu/100.062.730",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:94625;CAS:68171-33-5"
],
"prov:wasDerivedFrom": "pubchem.identifiers[68171-33-5]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=68171-33-5",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"68171-33-5"
],
"prov:wasDerivedFrom": "cas_numbers"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID101015768",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:94625;CAS:68171-33-5"
],
"prov:wasDerivedFrom": "pubchem.identifiers[68171-33-5]"
}
},
{
"@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/C67IXB9Y7T",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:94625;CAS:68171-33-5"
],
"prov:wasDerivedFrom": "pubchem.identifiers[68171-33-5]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/94625",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:94625;CAS:68171-33-5"
],
"prov:wasDerivedFrom": "pubchem.by_cas[68171-33-5]"
}
},
{
"@id": "https://rxnav.nlm.nih.gov/id/rxnorm/1314415",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:94625;CAS:68171-33-5"
],
"prov:wasDerivedFrom": "pubchem.identifiers[68171-33-5]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q27275243",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:94625;CAS:68171-33-5"
],
"prov:wasDerivedFrom": "pubchem.identifiers[68171-33-5]"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "16d1e513-4947-4ae4-acd2-792503e046fe",
"seed_source": "EF 3.1",
"semantic_typing": {
"rule": "neutral_molecule",
"reason": "",
"types": [
"https://w3id.org/chemrof/NeutralMolecule"
],
"provenance": {
"prov:wasGeneratedBy": "semantic_typing.classify",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
}
}
},
"classifications": {
"http://semanticscience.org/resource/CHEMINF_000446": {
"@value": [
"68171-33-5"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=68171-33-5"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=68171-33-5"
}
],
"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": [
"269-023-3"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=269-023-3"
],
"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/NeutralMolecule"
]
}
