Flow object JSON
{
"flow_object_id": "fo-5b718d21d3d5de67",
"prefLabel": [
{
"@value": "4-(1,3,5,7-tetramethyloctyl)benzenesulfonic Acid",
"@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": "Benzenesulfonic acid, mono-C11-13-branched alkyl derivs.",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:68608-88-8",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=68608-88-8"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"rdfs:label": "IUPAC name",
"@value": [
"4-(1,3,5,7-tetramethyloctyl)benzenesulfonic Acid"
],
"provenance": {
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"4-(1,3,5,7-tetramethyloctyl)benzenesulfonic Acid"
]
},
"attested_by": {
"4-(1,3,5,7-tetramethyloctyl)benzenesulfonic Acid": [
"opsin_iupac"
]
}
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"rdfs:label": "SMILES",
"@value": [
"CC(C)CC(C)CC(C)CC(C)c1ccc(S(=O)(=O)O)cc1"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"4-(1,3,5,7-tetramethyloctyl)benzenesulfonic Acid"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(C)CC(C)CC(C)CC(C)c1ccc(S(=O)(=O)O)cc1"
]
}
],
"attested_by": {
"CC(C)CC(C)CC(C)CC(C)c1ccc(S(=O)(=O)O)cc1": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"rdfs:label": "InChI",
"@value": [
"InChI=1S/C18H30O3S/c1-13(2)10-14(3)11-15(4)12-16(5)17-6-8-18(9-7-17)22(19,20)21/h6-9,13-16H,10-12H2,1-5H3,(H,19,20,21)"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"4-(1,3,5,7-tetramethyloctyl)benzenesulfonic Acid"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(C)CC(C)CC(C)CC(C)c1ccc(S(=O)(=O)O)cc1"
]
}
],
"attested_by": {
"InChI=1S/C18H30O3S/c1-13(2)10-14(3)11-15(4)12-16(5)17-6-8-18(9-7-17)22(19,20)21/h6-9,13-16H,10-12H2,1-5H3,(H,19,20,21)": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"rdfs:label": "InChIKey",
"@value": [
"SRIYDGQCJPZPPK-UHFFFAOYSA-N"
],
"provenance": {
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(C)CC(C)CC(C)CC(C)c1ccc(S(=O)(=O)O)cc1"
]
},
"attested_by": {
"SRIYDGQCJPZPPK-UHFFFAOYSA-N": [
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"rdfs:label": "Molecular formula",
"@value": [
"C18H30O3S"
],
"provenance": {
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(C)CC(C)CC(C)CC(C)c1ccc(S(=O)(=O)O)cc1"
]
},
"attested_by": {
"C18H30O3S": [
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"rdfs:label": "Molecular mass",
"@value": [
326.502
],
"provenance": {
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(C)CC(C)CC(C)CC(C)c1ccc(S(=O)(=O)O)cc1"
]
},
"attested_by": {
"326.502": [
"rdkit_post_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": [
326.191566
],
"provenance": {
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(C)CC(C)CC(C)CC(C)c1ccc(S(=O)(=O)O)cc1"
]
},
"attested_by": {
"326.191566": [
"rdkit_post_consensus"
]
},
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
}
},
"references": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=68608-88-8",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"68608-88-8"
],
"prov:wasDerivedFrom": "cas_numbers"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "25630f48-f843-4ce2-ae06-127d97374f92",
"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": [
"68608-88-8"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=68608-88-8"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=68608-88-8"
}
],
"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": [
"271-807-5"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=271-807-5"
],
"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"
]
}
