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16-methylheptadecanoic Acid - (2s,3r,4s)-1,1,2,3,4,5-pentanehexol (1:1)

UUID f0b9fc0e-2c4c-41cf-8d6f-95332489aba2
Flow Object IDfo-0cc1c066cfd0b216
Source EF 3.1
Context Environmental → Ground → Agricultural
CAS Numbers 71902-01-7
EC Numbers 276-171-2
prefLabel
Language Value Provenance
en 16-methylheptadecanoic Acid - (2s,3r,4s)-1,1,2,3,4,5-pentanehexol (1:1)
altLabel ⓘ
Language Value Provenance
en Dragosan W/O P
en Emalex SPIS 100
en Sorbitan isostearate
en Sorbitan, isooctadecanoate
en Span 120
References
Shared Properties
Predicate Value
InChIKey DAPHOROYFQLVHF-DAPNYWPISA-N, DAPHOROYFQLVHF-UHFFFAOYSA-N, FGUZFFWTBWJBIL-XWVZOOPGSA-N, NCHJGQKLPRTMAO-UHFFFAOYSA-N, NCHJGQKLPRTMAO-XWVZOOPGSA-N
InChI InChI=1S/C18H36O2.C5H12O6/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20;6-1-2(7)3(8)4(9)5(10)11/h17H,3-16H2,1-2H3,(H,19,20);2-11H,1H2, InChI=1S/C18H36O2.C5H12O6/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20;6-1-2(7)3(8)4(9)5(10)11/h17H,3-16H2,1-2H3,(H,19,20);2-11H,1H2/t;2-,3+,4-/m.0/s1, InChI=1S/C24H46O6/c1-19(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-22(27)29-18-21(26)24-23(28)20(25)17-30-24/h19-21,23-26,28H,3-18H2,1-2H3, InChI=1S/C24H46O6/c1-19(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-22(27)29-18-21(26)24-23(28)20(25)17-30-24/h19-21,23-26,28H,3-18H2,1-2H3/t20-,21+,23+,24+/m0/s1, InChI=1S/C24H46O6/c1-19(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-22(27)30-21(17-25)24-23(28)20(26)18-29-24/h19-21,23-26,28H,3-18H2,1-2H3/t20-,21+,23+,24+/m0/s1
IUPAC name 16-methylheptadecanoic acid [(1R)-1-[(2S,3R,4S)-3,4-dihydroxy-2-oxolanyl]-2-hydroxyethyl] ester, 16-methylheptadecanoic acid [(1R)-1-[(2S,3R,4S)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxy-ethyl] ester, 16-methylheptadecanoic acid [(2R)-2-[(2R,3R,4S)-3,4-dihydroxy-2-oxolanyl]-2-hydroxyethyl] ester, 16-methylheptadecanoic acid [(2R)-2-[(2R,3R,4S)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxy-ethyl] ester, 16-methylheptadecanoic acid [2-(3,4-dihydroxy-2-oxolanyl)-2-hydroxyethyl] ester, 16-methylheptadecanoic acid [2-(3,4-dihydroxytetrahydrofuran-2-yl)-2-hydroxy-ethyl] ester, 16-methylheptadecanoic acid;(2S,3R,4S)-pentane-1,1,2,3,4,5-hexol, 16-methylheptadecanoic acid;pentane-1,1,2,3,4,5-hexol, [(1R)-1-[(2S,3R,4S)-3,4-bis(oxidanyl)oxolan-2-yl]-2-oxidanyl-ethyl] 16-methylheptadecanoate, [(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] 16-methylheptadecanoate, [(1R)-1-[(2S,3R,4S)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxy-ethyl] 16-methylheptadecanoate, [(2R)-2-[(2R,3R,4S)-3,4-bis(oxidanyl)oxolan-2-yl]-2-oxidanyl-ethyl] 16-methylheptadecanoate, [(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] 16-methylheptadecanoate, [(2R)-2-[(2R,3R,4S)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxy-ethyl] 16-methylheptadecanoate, [2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] 16-methylheptadecanoate, [2-(3,4-dihydroxytetrahydrofuran-2-yl)-2-hydroxy-ethyl] 16-methylheptadecanoate, [2-[3,4-bis(oxidanyl)oxolan-2-yl]-2-oxidanyl-ethyl] 16-methylheptadecanoate
Molecular formula C23H48O8, C24H46O6
SMILES CC(C)CCCCCCCCCCCCCCC(=O)O.C(C(C(C(C(O)O)O)O)O)O, CC(C)CCCCCCCCCCCCCCC(=O)O.C([C@@H]([C@H]([C@@H](C(O)O)O)O)O)O, CC(C)CCCCCCCCCCCCCCC(=O)OC(CO)C1C(C(CO1)O)O, CC(C)CCCCCCCCCCCCCCC(=O)OCC(C1C(C(CO1)O)O)O, CC(C)CCCCCCCCCCCCCCC(=O)OC[C@H]([C@@H]1[C@@H]([C@H](CO1)O)O)O, CC(C)CCCCCCCCCCCCCCC(=O)O[C@H](CO)[C@@H]1[C@@H]([C@H](CO1)O)O

Source List References

List Version Source Flow UUID Source Flow Name
EF 3.1 f0b9fc0e-2c4c-41cf-8d6f-95332489aba2 16-methylheptadecanoic acid - (2s,3r,4s)-1,1,2,3,4,5-pentanehexol (1:1)

Concept Associations

Source List Source Flow Source Context Unit Match Type Conversion Provenance
EF 3.1 16-methylheptadecanoic acid - (2s,3r,4s)-1,1,2,3,4,5-pentanehexol (1:1) Emissions/Emissions to soil/Emissions to 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 1 — consensus_match group_key=16-methylheptadecanoicacid-(2s,3r,4s)-1,1,2,3,4,5-pentanehexol(1:1)||dimension=Environmental > media=Water > water_body=Surface water; cas=71902-01-7; added Common Chemistry CAS names as altLabel: Dragosan W/O P, Emalex SPIS 100, Sorbitan isostearate, Sorbitan, isooctadecanoate, Span 120; object_uuid=fo-0cc1c066cfd0b216
cas_match_labels 1 — consensus_match group_key=16-methylheptadecanoicacid-(2s,3r,4s)-1,1,2,3,4,5-pentanehexol(1:1)||dimension=Environmental > media=Water > water_body=Surface water; group_sources=['ec_inventory']; cas_sources={'71902-01-7': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-0cc1c066cfd0b216: {'71902-01-7': 'exactMatch'}

Context Attributes

AttributeValue
dimensionEnvironmental
mediaGround
geographyAgricultural

Consensus Changes

Field Old Value New Value Comment
altLabel None [{'@value': 'Dragosan W/O P', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:71902-01-7', 'https://commonchemistry.cas.org/detail?cas_rn=71902-01-7'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Emalex SPIS 100', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:71902-01-7', 'https://commonchemistry.cas.org/detail?cas_rn=71902-01-7'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Sorbitan isostearate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:71902-01-7', 'https://commonchemistry.cas.org/detail?cas_rn=71902-01-7'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Sorbitan, isooctadecanoate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:71902-01-7', 'https://commonchemistry.cas.org/detail?cas_rn=71902-01-7'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Span 120', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:71902-01-7', 'https://commonchemistry.cas.org/detail?cas_rn=71902-01-7'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}] group_key=16-methylheptadecanoicacid-(2s,3r,4s)-1,1,2,3,4,5-pentanehexol(1:1)||dimension=Environmental > media=Water > water_body=Surface water; cas=71902-01-7; added Common Chemistry CAS names as altLabel: Dragosan W/O P, Emalex SPIS 100, Sorbitan isostearate, Sorbitan, isooctadecanoate, Span 120; object_uuid=fo-0cc1c066cfd0b216
cas_match_labels None {'71902-01-7': 'exactMatch'} group_key=16-methylheptadecanoicacid-(2s,3r,4s)-1,1,2,3,4,5-pentanehexol(1:1)||dimension=Environmental > media=Water > water_body=Surface water; group_sources=['ec_inventory']; cas_sources={'71902-01-7': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-0cc1c066cfd0b216: {'71902-01-7': 'exactMatch'}

PROV-O Consensus Activity Trail

No PROV-O consensus activities found for this flow.

Full Flow JSON

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        "16-methylheptadecanoic acid [(2R)-2-[(2R,3R,4S)-3,4-dihydroxy-2-oxolanyl]-2-hydroxyethyl] ester",
        "16-methylheptadecanoic acid [(2R)-2-[(2R,3R,4S)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxy-ethyl] ester",
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        "16-methylheptadecanoic acid [2-(3,4-dihydroxytetrahydrofuran-2-yl)-2-hydroxy-ethyl] ester",
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