Flow object JSON
{
"flow_object_id": "fo-027f593e04e6e667",
"prefLabel": [
{
"@value": "2-(undec-10-enoylamino)-3-phenylpropanoic Acid",
"@language": "en",
"@lang": "en",
"provenance": {
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"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "legacy name field"
}
}
],
"altLabel": [],
"properties": {
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"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C20H29NO3"
],
"attested_by": {
"C20H29NO3": [
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "Molecular formula",
"provenance": [
{
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"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:17965565"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"C=CCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"RTBWWWVNZWFNBV-UHFFFAOYSA-N"
],
"attested_by": {
"RTBWWWVNZWFNBV-UHFFFAOYSA-N": [
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"rdkit_post_consensus"
]
},
"rdfs:label": "InChIKey",
"provenance": [
{
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"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
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],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
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"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"C=CCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"rdfs:label": "SMILES",
"@value": [
"C=CCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"2-(undec-10-enoylamino)-3-phenylpropanoic Acid"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"C=CCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O"
]
}
],
"attested_by": {
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"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"rdfs:label": "InChI",
"@value": [
"InChI=1S/C20H29NO3/c1-2-3-4-5-6-7-8-12-15-19(22)21-18(20(23)24)16-17-13-10-9-11-14-17/h2,9-11,13-14,18H,1,3-8,12,15-16H2,(H,21,22)(H,23,24)"
],
"provenance": [
{
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"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"2-(undec-10-enoylamino)-3-phenylpropanoic Acid"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"C=CCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O"
]
}
],
"attested_by": {
"InChI=1S/C20H29NO3/c1-2-3-4-5-6-7-8-12-15-19(22)21-18(20(23)24)16-17-13-10-9-11-14-17/h2,9-11,13-14,18H,1,3-8,12,15-16H2,(H,21,22)(H,23,24)": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"rdfs:label": "IUPAC name",
"@value": [
"2-(undec-10-enoylamino)-3-phenylpropanoic Acid"
],
"provenance": {
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"2-(undec-10-enoylamino)-3-phenylpropanoic Acid"
]
},
"attested_by": {
"2-(undec-10-enoylamino)-3-phenylpropanoic Acid": [
"opsin_iupac"
]
}
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"rdfs:label": "Molecular mass",
"@value": [
331.456
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"C=CCCCCCCCCC(=O)NC(CC1=CC=CC=C1)C(=O)O"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"C=CCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O"
]
}
],
"attested_by": {
"331.456": [
"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": [
331.214744
],
"provenance": [
{
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]
},
{
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"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"C=CCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O"
]
}
],
"attested_by": {
"331.214744": [
"rdkit_post_consensus",
"rdkit_pre_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=420805-16-9",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
"prov:wasAttributedTo": "consensus-flow-list",
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],
"prov:wasDerivedFrom": "cas_numbers"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID201019713",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:17965565;CAS:420805-16-9"
],
"prov:wasDerivedFrom": "pubchem.identifiers[420805-16-9]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/17965565",
"provenance": {
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"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
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],
"prov:wasDerivedFrom": "pubchem.by_cas[420805-16-9]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q126611898",
"provenance": {
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"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
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],
"prov:wasDerivedFrom": "pubchem.identifiers[420805-16-9]"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "0254c449-9af4-410e-9e12-d854432b9f37",
"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": [
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],
"rdfs:seeAlso": [
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],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
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}
],
"provenance": {
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],
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}
},
"http://semanticscience.org/resource/CHEMINF_000447": {
"@value": [
"446-800-7"
],
"rdfs:seeAlso": [
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],
"provenance": {
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],
"prov:wasDerivedFrom": "ec_numbers"
}
}
},
"origin_qualifier": null,
"parent_flow_object_id": null,
"parent_intervention_id": null,
"@type": [
"https://w3id.org/chemrof/NeutralMolecule"
]
}
