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Doramectin

UUID 5caf1975-0f60-4847-8163-2ef741da1eb6
Flow Object IDfo-0c6346322a61d522
Source EF 3.1
Context Environmental → Ground → Unknown
CAS Numbers 117704-25-3
EC Numbers 601-490-4
prefLabel
Language Value Provenance
en Doramectin
altLabel
Language Value Provenance
en 25-Cyclohexyl-5-<em>O</em>-demethyl-25-de(1-methylpropyl)avermectin A<sub>1a</sub>
en 25-Cyclohexylavermectin B1
en Avermectin A<sub>1a</sub>, 25-cyclohexyl-5-<em>O</em>-demethyl-25-de(1-methylpropyl)-
en Dectomax
en Doramectin A<sub>1a</sub>
en L 701023
en Spiro[11,15-methano-2<em>H</em>,13<em>H</em>,17<em>H</em>-furo[4,3,2-<em>pq</em>][2,6]benzodioxacyclooctadecin-13,2′-[2<em>H</em>]pyran], avermectin A<sub>1a</sub> deriv.
en Treo ACE
en Treo Ace Injetavel
en UK 67994
References
Shared Properties
Predicate Value
Formal charge 0
InChIKey QLFZZSKTJWDQOS-DLZZRMBFSA-N
InChI InChI=1S/C50H74O14/c1-27-13-12-16-34-26-57-47-42(51)30(4)21-37(50(34,47)54)48(53)60-36-22-35(63-49(25-36)20-19-29(3)45(64-49)33-14-10-9-11-15-33)18-17-28(2)44(27)61-41-24-39(56-8)46(32(6)59-41)62-40-23-38(55-7)43(52)31(5)58-40/h12-13,16-17,19-21,27,29,31-33,35-47,51-52,54H,9-11,14-15,18,22-26H2,1-8H3/b13-12+,28-17+,34-16+/t27-,29-,31-,32-,35+,36-,37-,38?,39-,40-,41-,42+,43-,44-,45-,46-,47+,49+,50+/m0/s1
IUPAC name (1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-cyclohexyl-12'-[(2R,4S,5S,6S)-4-methoxy-5-[(2S,5S,6S)-4-methoxy-6-methyl-5-oxidanyl-oxan-2-yl]oxy-6-methyl-oxan-2-yl]oxy-3,11',13',22'-tetramethyl-21',24'-bis(oxidanyl)spiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one, (1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-cyclohexyl-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,5S,6S)-5-hydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-3,11',13',22'-tetramethyl-spiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one, (1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-cyclohexyl-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one, (1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-cyclohexyl-21',24'-dihydroxy-12'-[[(2R,4S,5S,6S)-5-[[(2S,5S,6S)-5-hydroxy-4-methoxy-6-methyl-2-oxanyl]oxy]-4-methoxy-6-methyl-2-oxanyl]oxy]-3,11',13',22'-tetramethyl-2'-spiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]one
Molecular formula C50H74O14
Molecular mass 899.128
Monoisotopic mass 898.50786
SMILES CC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)O)OC)OC)C)OC7(C4)C=CC(C(O7)C8CCCCC8)C)O, C[C@H]1/C=C/C=C/2\CO[C@H]3[C@@]2([C@@H](C=C([C@H]3O)C)C(=O)O[C@H]4C[C@@H](C/C=C(/[C@H]1O[C@H]5C[C@@H]([C@H]([C@@H](O5)C)O[C@H]6CC([C@H]([C@@H](O6)C)O)OC)OC)\C)O[C@]7(C4)C=C[C@@H]([C@H](O7)C8CCCCC8)C)O, [H][C@@]12C/C=C(C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4CC(OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3CO[C@]4([H])[C@H](O)C(C)=C[C@@H](C(=O)O[C@@H](C1)C[C@]1(C=C[C@H](C)[C@@H](C5CCCCC5)O1)O2)[C@]34O

Source List References

List Version Source Flow UUID Source Flow Name
EF 3.1 5caf1975-0f60-4847-8163-2ef741da1eb6 25-cyclohexyl-5-o-demethyl-25-de(1-methylpropyl)avermectin a1a

Concept Associations

Source List Source Flow Source Context Unit Match Type Conversion Provenance
EF 3.1 25-cyclohexyl-5-o-demethyl-25-de(1-methylpropyl)avermectin a1a Emissions/Emissions to soil/Emissions to non-agricultural soil kg exactMatch

Consolidated Field Provenance

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

Field Change Count Latest Time Transformers Latest Comment
altLabel 2 consensus_match group_key=25-cyclohexyl-5-o-demethyl-25-de(1-methylpropyl)avermectina1a||dimension=Environmental > media=Air > indoor=Unknown; cas=117704-25-3; added Common Chemistry CAS names as altLabel: 25-Cyclohexyl-5-<em>O</em>-demethyl-25-de(1-methylpropyl)avermectin A<sub>1a</sub>, 25-Cyclohexylavermectin B1, Avermectin A<sub>1a</sub>, 25-cyclohexyl-5-<em>O</em>-demethyl-25-de(1-methylpropyl)-, Dectomax, Doramectin A<sub>1a</sub>, L 701023, Spiro[11,15-methano-2<em>H</em>,13<em>H</em>,17<em>H</em>-furo[4,3,2-<em>pq</em>][2,6]benzodioxacyclooctadecin-13,2′-[2<em>H</em>]pyran], avermectin A<sub>1a</sub> deriv., Treo ACE, Treo Ace Injetavel, UK 67994; object_uuid=fo-0c6346322a61d522
cas_match_labels 1 consensus_match group_key=25-cyclohexyl-5-o-demethyl-25-de(1-methylpropyl)avermectina1a||dimension=Environmental > media=Air > indoor=Unknown; group_sources=['chebi', 'pubchem']; cas_sources={'117704-25-3': ['chebi', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-0c6346322a61d522: {'117704-25-3': 'exactMatch'}
prefLabel 1 consensus_match cas=117704-25-3; cc_chebi_agreed_name='Doramectin'; object_uuid=fo-0c6346322a61d522

Context Attributes

AttributeValue
dimensionEnvironmental
mediaGround
geographyUnknown

Consensus Changes

Field Old Value New Value Comment
prefLabel [{'@value': '25-cyclohexyl-5-o-demethyl-25-de(1-methylpropyl)avermectin A1a', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'bootstrap_labels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['EF 3.1'], 'prov:wasDerivedFrom': 'legacy name field'}}] [{'@value': 'Doramectin', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:117704-25-3'], 'prov:wasDerivedFrom': 'Common Chemistry / ChEBI primary name agreement'}}] cas=117704-25-3; cc_chebi_agreed_name='Doramectin'; object_uuid=fo-0c6346322a61d522
altLabel [{'@value': 'Doramectin', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:Doramectin', 'http://purl.obolibrary.org/obo/CHEBI_31516', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}] [{'@value': '25-cyclohexyl-5-o-demethyl-25-de(1-methylpropyl)avermectin A1a', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['EF 3.1'], 'prov:wasDerivedFrom': 'original name retained as altLabel'}}] cas=117704-25-3; added original name as altLabel after CC/ChEBI rename; object_uuid=fo-0c6346322a61d522
altLabel [{'@value': '25-cyclohexyl-5-o-demethyl-25-de(1-methylpropyl)avermectin A1a', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['EF 3.1'], 'prov:wasDerivedFrom': 'original name retained as altLabel'}}] [{'@value': '25-Cyclohexyl-5-<em>O</em>-demethyl-25-de(1-methylpropyl)avermectin A<sub>1a</sub>', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:117704-25-3', 'https://commonchemistry.cas.org/detail?cas_rn=117704-25-3'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '25-Cyclohexylavermectin B1', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:117704-25-3', 'https://commonchemistry.cas.org/detail?cas_rn=117704-25-3'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Avermectin A<sub>1a</sub>, 25-cyclohexyl-5-<em>O</em>-demethyl-25-de(1-methylpropyl)-', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:117704-25-3', 'https://commonchemistry.cas.org/detail?cas_rn=117704-25-3'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Dectomax', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:117704-25-3', 'https://commonchemistry.cas.org/detail?cas_rn=117704-25-3'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Doramectin A<sub>1a</sub>', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:117704-25-3', 'https://commonchemistry.cas.org/detail?cas_rn=117704-25-3'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'L 701023', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:117704-25-3', 'https://commonchemistry.cas.org/detail?cas_rn=117704-25-3'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Spiro[11,15-methano-2<em>H</em>,13<em>H</em>,17<em>H</em>-furo[4,3,2-<em>pq</em>][2,6]benzodioxacyclooctadecin-13,2′-[2<em>H</em>]pyran], avermectin A<sub>1a</sub> deriv.', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:117704-25-3', 'https://commonchemistry.cas.org/detail?cas_rn=117704-25-3'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Treo ACE', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:117704-25-3', 'https://commonchemistry.cas.org/detail?cas_rn=117704-25-3'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Treo Ace Injetavel', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:117704-25-3', 'https://commonchemistry.cas.org/detail?cas_rn=117704-25-3'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'UK 67994', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:117704-25-3', 'https://commonchemistry.cas.org/detail?cas_rn=117704-25-3'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}] group_key=25-cyclohexyl-5-o-demethyl-25-de(1-methylpropyl)avermectina1a||dimension=Environmental > media=Air > indoor=Unknown; cas=117704-25-3; added Common Chemistry CAS names as altLabel: 25-Cyclohexyl-5-<em>O</em>-demethyl-25-de(1-methylpropyl)avermectin A<sub>1a</sub>, 25-Cyclohexylavermectin B1, Avermectin A<sub>1a</sub>, 25-cyclohexyl-5-<em>O</em>-demethyl-25-de(1-methylpropyl)-, Dectomax, Doramectin A<sub>1a</sub>, L 701023, Spiro[11,15-methano-2<em>H</em>,13<em>H</em>,17<em>H</em>-furo[4,3,2-<em>pq</em>][2,6]benzodioxacyclooctadecin-13,2′-[2<em>H</em>]pyran], avermectin A<sub>1a</sub> deriv., Treo ACE, Treo Ace Injetavel, UK 67994; object_uuid=fo-0c6346322a61d522
cas_match_labels None {'117704-25-3': 'exactMatch'} group_key=25-cyclohexyl-5-o-demethyl-25-de(1-methylpropyl)avermectina1a||dimension=Environmental > media=Air > indoor=Unknown; group_sources=['chebi', 'pubchem']; cas_sources={'117704-25-3': ['chebi', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-0c6346322a61d522: {'117704-25-3': 'exactMatch'}

PROV-O Consensus Activity Trail

No PROV-O consensus activities found for this flow.

Full Flow JSON

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  "name": null,
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    "media": "Ground",
    "geography": "Unknown"
  },
  "general_comment": null,
  "synonyms": [],
  "unit": "kg",
  "lcia_methods": [
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      "characterization_factor": 4985.1
    },
    {
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      "name": "Ecotoxicity, freshwater_organics",
      "methodology": "Environmental Footprint",
      "impact_category": "Aquatic eco-toxicity",
      "impact_indicator": "Comparative Toxic Unit for ecosystems (CTUe) ",
      "characterization_factor": 4985.1
    }
  ],
  "source": "EF 3.1",
  "identifier": "5caf1975-0f60-4847-8163-2ef741da1eb6",
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