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Fatty acids, C<sub>18</sub>-unsatd., trimers, compds. with oleylamine

2D structure
UUID 95c680cf-7530-4663-9715-4526152214cc
Flow Object IDfo-6732b54ccef4bba9
Source EF 3.1
Context Environmental → Air → Unknown
CAS Numbers 147900-93-4
EC Numbers 604-612-4
prefLabel ⓘ
Language Value Provenance
en Fatty acids, C<sub>18</sub>-unsatd., trimers, compds. with oleylamine
altLabel ⓘ
Language Value Provenance
en Tris((9z)-octadec-9-en-1-aminium) 8-[1,8-bis(7-carboxylatoheptyl)-4,5-dihexyl-3-[(1e)-oct-1-en-1-yl]-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl]octanoate
References
Shared Properties
Predicate Value
InChIKey XELFHMCXQNFSMC-WURTWICSSA-N
InChI InChI=1S/C54H96O6.3C18H37N/c1-4-7-10-13-18-27-35-46-47(36-28-19-15-22-31-40-51(57)58)49(38-29-20-16-23-32-41-52(59)60)54-45(34-25-17-14-21-30-39-50(55)56)43-42-44(33-24-11-8-5-2)53(54)48(46)37-26-12-9-6-3;3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h27,35,42-49,53-54H,4-26,28-34,36-41H2,1-3H3,(H,55,56)(H,57,58)(H,59,60);3*9-10H,2-8,11-19H2,1H3/b35-27+;3*10-9-
IUPAC name Tris((9z)-octadec-9-en-1-aminium) 8-[1,8-bis(7-carboxylatoheptyl)-4,5-dihexyl-3-[(1e)-oct-1-en-1-yl]-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl]octanoate
Molecular formula C108H207N3O6
Molecular mass 1643.859
Monoisotopic mass 1642.598491
SMILES CCCCCC/C=C/C1C(CCCCCCCC(=O)[O-])C(CCCCCCCC(=O)[O-])C2C(CCCCCCCC(=O)[O-])C=CC(CCCCCC)C2C1CCCCCC.CCCCCCCC/C=C\CCCCCCCC[NH3+].CCCCCCCC/C=C\CCCCCCCC[NH3+].CCCCCCCC/C=C\CCCCCCCC[NH3+]

Source List References

List Version Source Flow UUID Source Flow Name
EF 3.1 95c680cf-7530-4663-9715-4526152214cc tris((9z)-octadec-9-en-1-aminium) 8-[1,8-bis(7-carboxylatoheptyl)-4,5-dihexyl-3-[(1e)-oct-1-en-1-yl]-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl]octanoate

Concept Associations

Source List Source Flow Source Context Unit Match Type Conversion Provenance
EF 3.1 tris((9z)-octadec-9-en-1-aminium) 8-[1,8-bis(7-carboxylatoheptyl)-4,5-dihexyl-3-[(1e)-oct-1-en-1-yl]-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl]octanoate Emissions/Emissions to air/Emissions to air, indoor kg exactMatch —

Consolidated Field Provenance

0 total PROV activity record(s) for this flow.

Field Change Count Latest Time Transformers Latest Comment
altLabel 1 — consensus_match group_key=tris((9z)-octadec-9-en-1-aminium)8-[1,8-bis(7-carboxylatoheptyl)-4,5-dihexyl-3-[(1e)-oct-1-en-1-yl]-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl]octanoate||dimension=Environmental > media=Air > strata=High stack, >150 meters; cas=147900-93-4; added current EF name as altLabel when prefLabel differs; object_uuid=fo-6732b54ccef4bba9
cas_match_labels 1 — consensus_match group_key=tris((9z)-octadec-9-en-1-aminium)8-[1,8-bis(7-carboxylatoheptyl)-4,5-dihexyl-3-[(1e)-oct-1-en-1-yl]-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl]octanoate||dimension=Environmental > media=Air > strata=High stack, >150 meters; group_sources=[]; cas_sources={'147900-93-4': []}; assigned CAS labels from group consensus; object_uuid=fo-6732b54ccef4bba9: {'147900-93-4': 'exactMatch'}
prefLabel 1 — consensus_match group_key=tris((9z)-octadec-9-en-1-aminium)8-[1,8-bis(7-carboxylatoheptyl)-4,5-dihexyl-3-[(1e)-oct-1-en-1-yl]-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl]octanoate||dimension=Environmental > media=Air > strata=High stack, >150 meters; cas=147900-93-4; set prefLabel for unique CAS in context using entropy rule; selected=pubchem; current_entropy=4.4576; pubchem_entropy=4.1833; current_score=5.5576; pubchem_score=4.7033; score_improvement=0.8543; threshold=0.400; min_margin=0.400; object_uuid=fo-6732b54ccef4bba9

Context Attributes

AttributeValue
dimensionEnvironmental
mediaAir
indoorUnknown

Consensus Changes

Field Old Value New Value Comment
prefLabel [{'@value': 'Tris((9z)-octadec-9-en-1-aminium) 8-[1,8-bis(7-carboxylatoheptyl)-4,5-dihexyl-3-[(1e)-oct-1-en-1-yl]-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl]octanoate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'bootstrap_labels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['EF 3.1'], 'prov:wasDerivedFrom': 'legacy name field'}}] [{'@value': 'Fatty acids, C<sub>18</sub>-unsatd., trimers, compds. with oleylamine', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:147900-93-4', 'name:Fatty acids, C<sub>18</sub>-unsatd., trimers, compds. with oleylamine'], 'prov:wasDerivedFrom': 'pubchem preferred label selection'}}] group_key=tris((9z)-octadec-9-en-1-aminium)8-[1,8-bis(7-carboxylatoheptyl)-4,5-dihexyl-3-[(1e)-oct-1-en-1-yl]-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl]octanoate||dimension=Environmental > media=Air > strata=High stack, >150 meters; cas=147900-93-4; set prefLabel for unique CAS in context using entropy rule; selected=pubchem; current_entropy=4.4576; pubchem_entropy=4.1833; current_score=5.5576; pubchem_score=4.7033; score_improvement=0.8543; threshold=0.400; min_margin=0.400; object_uuid=fo-6732b54ccef4bba9
altLabel None [{'@value': 'Tris((9z)-octadec-9-en-1-aminium) 8-[1,8-bis(7-carboxylatoheptyl)-4,5-dihexyl-3-[(1e)-oct-1-en-1-yl]-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl]octanoate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['EF 3.1'], 'prov:wasDerivedFrom': 'original EF name retained as altLabel'}}] group_key=tris((9z)-octadec-9-en-1-aminium)8-[1,8-bis(7-carboxylatoheptyl)-4,5-dihexyl-3-[(1e)-oct-1-en-1-yl]-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl]octanoate||dimension=Environmental > media=Air > strata=High stack, >150 meters; cas=147900-93-4; added current EF name as altLabel when prefLabel differs; object_uuid=fo-6732b54ccef4bba9
cas_match_labels None {'147900-93-4': 'exactMatch'} group_key=tris((9z)-octadec-9-en-1-aminium)8-[1,8-bis(7-carboxylatoheptyl)-4,5-dihexyl-3-[(1e)-oct-1-en-1-yl]-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl]octanoate||dimension=Environmental > media=Air > strata=High stack, >150 meters; group_sources=[]; cas_sources={'147900-93-4': []}; assigned CAS labels from group consensus; object_uuid=fo-6732b54ccef4bba9: {'147900-93-4': 'exactMatch'}

PROV-O Consensus Activity Trail

No PROV-O consensus activities found for this flow.

Full Flow JSON

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  "general_comment": null,
  "synonyms": [],
  "unit": "kg",
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      "characterization_factor": 48.674
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      "impact_indicator": "Comparative Toxic Unit for human (CTUh)",
      "characterization_factor": 0.00081724
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    {
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    {
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      "source_metadata": {
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    "unit_iri": "unit_normalization",
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      "@value": [
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      "provenance": [
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  },
  "concept_associations": [
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}