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Epitope ID:2151205

UUID 8e41915e-5283-4344-840c-35f70dc21860
Flow Object IDfo-523cf6ed9926c273
Source EF 3.1
Context Environmental → Air → Unknown
CAS Numbers 23282-20-4
EC Numbers 621-749-5
prefLabel ⓘ
Language Value Provenance
en Epitope ID:2151205
altLabel ⓘ
Language Value Provenance
en (3α,4β,7α)-12,13-Epoxy-3,4,7,15-tetrahydroxytrichothec-9-en-8-one
en 12,13-Epoxy-3α,4β,7α,15-tetrahydroxytrichothec-9-en-8-one
en 3α,4β,7α,15-Tetrahydroxyscrip-9-en-8-one
en NSC 269143
en Spiro[2,5-methano-1-benzoxepin-10,2′-oxirane], trichothec-9-en-8-one deriv.
en Trichothec-9-en-8-one, 12,13-epoxy-3,4,7,15-tetrahydroxy-, (3α,4β,7α)-
en Trichothec-9-en-8-one, 12,13-epoxy-3α,4β,7α,15-tetrahydroxy-
en Nivalenol
References
Shared Properties
Predicate Value
Formal charge 0
InChIKey UKOTXHQERFPCBU-YQPARWETSA-N
InChI InChI=1S/C15H20O7/c1-6-3-7-14(4-16,11(20)8(6)17)13(2)10(19)9(18)12(22-7)15(13)5-21-15/h3,7,9-12,16,18-20H,4-5H2,1-2H3/t7-,9-,10-,11-,12-,13-,14-,15-/m1/s1
IUPAC name (1S,2R,3S,7R,9R,10R,11S,12R)-2-(hydroxymethyl)-1,5-dimethyl-3,10,11-tris(oxidanyl)spiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-one, (1S,2R,3S,7R,9R,10R,11S,12R)-3,10,11-trihydroxy-1,5-dimethyl-2-methylol-spiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-one, (1S,2R,3S,7R,9R,10R,11S,12R)-3,10,11-trihydroxy-2-(hydroxymethyl)-1,5-dimethyl-4-spiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]one, (1S,2R,3S,7R,9R,10R,11S,12R)-3,10,11-trihydroxy-2-(hydroxymethyl)-1,5-dimethyl-spiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-one, (1S,2R,3S,7R,9R,10R,11S,12R)-3,10,11-trihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-one
Molecular formula C15H20O7
Molecular mass 312.318
Monoisotopic mass 312.1209
SMILES CC1=CC2C(C(C1=O)O)(C3(C(C(C(C34CO4)O2)O)O)C)CO, CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3([C@@H]([C@H]([C@H]([C@]34CO4)O2)O)O)C)CO, [H][C@@]12C=C(C)C(=O)[C@@H](O)[C@]1(CO)[C@@]1(C)[C@H](O)[C@@H](O)[C@@]([H])(O2)[C@]12CO2

Source List References

List Version Source Flow UUID Source Flow Name
EF 3.1 8e41915e-5283-4344-840c-35f70dc21860 (1's,2'r,3's,7'r,9'r,10'r,11's)-3',10',11'-trihydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-one

Concept Associations

Source List Source Flow Source Context Unit Match Type Conversion Provenance
EF 3.1 (1's,2'r,3's,7'r,9'r,10'r,11's)-3',10',11'-trihydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-one 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 2 — consensus_match group_key=(1's,2'r,3's,7'r,9'r,10'r,11's)-3',10',11'-trihydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-one||dimension=Environmental > media=Water > water_body=Surface water; cas=23282-20-4; added Common Chemistry CAS names as altLabel: (3α,4β,7α)-12,13-Epoxy-3,4,7,15-tetrahydroxytrichothec-9-en-8-one, 12,13-Epoxy-3α,4β,7α,15-tetrahydroxytrichothec-9-en-8-one, 3α,4β,7α,15-Tetrahydroxyscrip-9-en-8-one, NSC 269143, Spiro[2,5-methano-1-benzoxepin-10,2′-oxirane], trichothec-9-en-8-one deriv., Trichothec-9-en-8-one, 12,13-epoxy-3,4,7,15-tetrahydroxy-, (3α,4β,7α)-, Trichothec-9-en-8-one, 12,13-epoxy-3α,4β,7α,15-tetrahydroxy-; object_uuid=fo-523cf6ed9926c273
cas_match_labels 1 — consensus_match group_key=(1's,2'r,3's,7'r,9'r,10'r,11's)-3',10',11'-trihydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-one||dimension=Environmental > media=Water > water_body=Surface water; group_sources=['chebi']; cas_sources={'23282-20-4': ['chebi']}; assigned CAS labels from group consensus; object_uuid=fo-523cf6ed9926c273: {'23282-20-4': 'exactMatch'}
prefLabel 1 — consensus_match cas=23282-20-4; cc_chebi_agreed_name='Nivalenol'; object_uuid=fo-523cf6ed9926c273

Context Attributes

AttributeValue
dimensionEnvironmental
mediaAir
indoorUnknown

Consensus Changes

Field Old Value New Value Comment
prefLabel [{'@value': "(1's,2'r,3's,7'r,9'r,10'r,11's)-3',10',11'-trihydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-one", '@language': 'en', 'source': {'prov:wasGeneratedBy': 'bootstrap_labels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['EF 3.1'], 'prov:wasDerivedFrom': 'legacy name field'}}] [{'@value': 'Nivalenol', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:23282-20-4'], 'prov:wasDerivedFrom': 'Common Chemistry / ChEBI primary name agreement'}}] cas=23282-20-4; cc_chebi_agreed_name='Nivalenol'; object_uuid=fo-523cf6ed9926c273
altLabel [{'@value': 'Nivalenol', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:Nivalenol', 'http://purl.obolibrary.org/obo/CHEBI_7599', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}] [{'@value': "(1's,2'r,3's,7'r,9'r,10'r,11's)-3',10',11'-trihydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-one", '@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=23282-20-4; added original name as altLabel after CC/ChEBI rename; object_uuid=fo-523cf6ed9926c273
altLabel [{'@value': "(1's,2'r,3's,7'r,9'r,10'r,11's)-3',10',11'-trihydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-one", '@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': '(3α,4β,7α)-12,13-Epoxy-3,4,7,15-tetrahydroxytrichothec-9-en-8-one', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:23282-20-4', 'https://commonchemistry.cas.org/detail?cas_rn=23282-20-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '12,13-Epoxy-3α,4β,7α,15-tetrahydroxytrichothec-9-en-8-one', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:23282-20-4', 'https://commonchemistry.cas.org/detail?cas_rn=23282-20-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '3α,4β,7α,15-Tetrahydroxyscrip-9-en-8-one', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:23282-20-4', 'https://commonchemistry.cas.org/detail?cas_rn=23282-20-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'NSC 269143', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:23282-20-4', 'https://commonchemistry.cas.org/detail?cas_rn=23282-20-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Spiro[2,5-methano-1-benzoxepin-10,2′-oxirane], trichothec-9-en-8-one deriv.', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:23282-20-4', 'https://commonchemistry.cas.org/detail?cas_rn=23282-20-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Trichothec-9-en-8-one, 12,13-epoxy-3,4,7,15-tetrahydroxy-, (3α,4β,7α)-', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:23282-20-4', 'https://commonchemistry.cas.org/detail?cas_rn=23282-20-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Trichothec-9-en-8-one, 12,13-epoxy-3α,4β,7α,15-tetrahydroxy-', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:23282-20-4', 'https://commonchemistry.cas.org/detail?cas_rn=23282-20-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}] group_key=(1's,2'r,3's,7'r,9'r,10'r,11's)-3',10',11'-trihydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-one||dimension=Environmental > media=Water > water_body=Surface water; cas=23282-20-4; added Common Chemistry CAS names as altLabel: (3α,4β,7α)-12,13-Epoxy-3,4,7,15-tetrahydroxytrichothec-9-en-8-one, 12,13-Epoxy-3α,4β,7α,15-tetrahydroxytrichothec-9-en-8-one, 3α,4β,7α,15-Tetrahydroxyscrip-9-en-8-one, NSC 269143, Spiro[2,5-methano-1-benzoxepin-10,2′-oxirane], trichothec-9-en-8-one deriv., Trichothec-9-en-8-one, 12,13-epoxy-3,4,7,15-tetrahydroxy-, (3α,4β,7α)-, Trichothec-9-en-8-one, 12,13-epoxy-3α,4β,7α,15-tetrahydroxy-; object_uuid=fo-523cf6ed9926c273
cas_match_labels None {'23282-20-4': 'exactMatch'} group_key=(1's,2'r,3's,7'r,9'r,10'r,11's)-3',10',11'-trihydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-one||dimension=Environmental > media=Water > water_body=Surface water; group_sources=['chebi']; cas_sources={'23282-20-4': ['chebi']}; assigned CAS labels from group consensus; object_uuid=fo-523cf6ed9926c273: {'23282-20-4': 'exactMatch'}

PROV-O Consensus Activity Trail

No PROV-O consensus activities found for this flow.

Full Flow JSON

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      "source_metadata": {
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          "Emissions to air, indoor"
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        "(1S,2R,3S,7R,9R,10R,11S,12R)-3,10,11-trihydroxy-1,5-dimethyl-2-methylol-spiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-one",
        "(1S,2R,3S,7R,9R,10R,11S,12R)-3,10,11-trihydroxy-2-(hydroxymethyl)-1,5-dimethyl-4-spiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]one",
        "(1S,2R,3S,7R,9R,10R,11S,12R)-3,10,11-trihydroxy-2-(hydroxymethyl)-1,5-dimethyl-spiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-one",
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