Doramectin
fo-0c6346322a61d522
Identity
- Type
- Neutral molecule
- CAS
- 117704-25-3
- EC
- 601-490-4
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 58 across every transformer
Structure
This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.
Alternative labels
8- 25-cyclohexyl-5-o-demethyl-25-de(1-methylpropyl)avermectin A1a
- 25-Cyclohexylavermectin B1
- Avermectin A1a, 25-cyclohexyl-5-O-demethyl-25-de(1-methylpropyl)-
- Dectomax
- Doramectin A1a
- L 701023
- Treo ACE
- Treo Ace Injetavel
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | QLFZZSKTJWDQOS-DLZZRMBFSA-N, QLFZZSKTJWDQOS-GAJVOUQXSA-N |
| InChI2D string chemrof:inchi2d_string | 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, 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 |
| Isomeric SMILES string chemrof:isomeric_smiles_string | [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 |
| Molecular formula chemrof:molecular_formula | C50H74O14 |
| Molecular mass chemrof:molecular_mass | 899.128 |
| Monoisotopic mass chemrof:monoisotopic_mass | 898.507857, 898.50786 |
| SMILES string chemrof:smiles_string | COC1CC(OC2C(C)OC(OC3C(C)=CCC4CC(CC5(C=CC(C)C(C6CCCCC6)O5)O4)OC(=O)C4C=C(C)C(O)C5OCC(=CC=CC3C)C45O)CC2OC)OC(C)C1O |
Known URLs
3Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.
| Resource | URL | Recorded by |
|---|---|---|
| CAS Common Chemistry | https://commonchemistry.cas.org/detail?cas_rn=117704-25-3 | enrich_references.chebi_xrefs |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:31516 | enrich_references.chebi_id_link |
| KEGG | https://www.genome.jp/entry/D01129 | enrich_references.chebi_xrefs |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 1af55d33-4317-42a5-a2f3-fe4f7feb0be2 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| 9b09ccb8-c982-40cc-8d4f-0400cb02330e | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| 14bb8830-8b57-4531-b2ca-38572e318eee | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| d90d9a62-0e1b-4d10-ba4f-46e95c51bc2e | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| ba3623db-2ca8-4a83-b444-c86e4c867ced | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| 4bbd1ff1-9f75-4789-b3d9-e105d2678175 | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| 41eadb23-197a-48c4-98da-74d78385dfe3 | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| 5caf1975-0f60-4847-8163-2ef741da1eb6 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| 9a956b78-9731-45c2-b146-fcb64123befa | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| df8126d0-2964-42e7-a01a-fcfe859cd0bd | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 43b26b21-6628-4ac1-9ca0-5edf6abea922 | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| 6bb7cdec-87f7-4488-8612-e76c03f4afe1 | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| 1d433b1d-ec38-4901-858d-84b1fb63874d | Environmental → Water → Unknown | EF 3.1 | kg | 2 |
History
Everything that changed this substance (58 changes)
Full record
Flow object JSON
{
"flow_object_id": "fo-0c6346322a61d522",
"prefLabel": [
{
"@value": "Doramectin",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:117704-25-3",
"EF 3.1"
],
"prov:wasDerivedFrom": "Common Chemistry / ChEBI primary name agreement"
}
}
],
"altLabel": [
{
"@value": "25-cyclohexyl-5-o-demethyl-25-de(1-methylpropyl)avermectin A1a",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "original name retained as altLabel"
}
},
{
"@value": "25-Cyclohexylavermectin B1",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:117704-25-3",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=117704-25-3"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Avermectin A1a, 25-cyclohexyl-5-O-demethyl-25-de(1-methylpropyl)-",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:117704-25-3",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=117704-25-3"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Dectomax",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:117704-25-3",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=117704-25-3"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Doramectin A1a",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:117704-25-3",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=117704-25-3"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "L 701023",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:117704-25-3",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=117704-25-3"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Treo ACE",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:117704-25-3",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=117704-25-3"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Treo Ace Injetavel",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:117704-25-3",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=117704-25-3"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C50H74O14"
],
"attested_by": {
"C50H74O14": [
"enrich_references.chebi_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "Molecular formula",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.chebi_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_31516"
],
"prov:wasDerivedFrom": "chebi.basic_property_values.generalized_empirical_formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"[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"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"@value": [
"COC1CC(OC2C(C)OC(OC3C(C)=CCC4CC(CC5(C=CC(C)C(C6CCCCC6)O5)O4)OC(=O)C4C=C(C)C(O)C5OCC(=CC=CC3C)C45O)CC2OC)OC(C)C1O"
],
"attested_by": {
"[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": [
"enrich_references.chebi_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "SMILES",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.chebi_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_31516"
],
"prov:wasDerivedFrom": "chebi.basic_property_values.smiles_string"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"[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"
]
},
{
"prov:wasGeneratedBy": "semantic_typing.classify",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"[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"
],
"prov:wasDerivedFrom": "smiles_string.stereochemistry_removed"
}
]
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"@value": [
"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",
"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"
],
"attested_by": {
"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": [
"enrich_references.chebi_semantic"
],
"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": [
"rdkit_post_consensus",
"rdkit_pre_consensus"
]
},
"rdfs:label": "InChI",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.chebi_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_31516"
],
"prov:wasDerivedFrom": "chebi.basic_property_values.inchi_string"
},
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"[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"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"[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"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"QLFZZSKTJWDQOS-DLZZRMBFSA-N",
"QLFZZSKTJWDQOS-GAJVOUQXSA-N"
],
"attested_by": {
"QLFZZSKTJWDQOS-DLZZRMBFSA-N": [
"enrich_references.chebi_semantic"
],
"QLFZZSKTJWDQOS-GAJVOUQXSA-N": [
"rdkit_post_consensus",
"rdkit_pre_consensus"
]
},
"rdfs:label": "InChIKey",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.chebi_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_31516"
],
"prov:wasDerivedFrom": "chebi.basic_property_values.inchi_key_string"
},
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"[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"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"[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"
]
}
]
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"@value": [
899.128
],
"attested_by": {
"899.128": [
"enrich_references.chebi_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "Molecular mass",
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.chebi_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_31516"
],
"prov:wasDerivedFrom": "chebi.basic_property_values.mass"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"[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"
]
}
]
},
"https://w3id.org/chemrof/monoisotopic_mass": {
"@id": "https://w3id.org/chemrof/monoisotopic_mass",
"@value": [
898.507857,
898.50786
],
"attested_by": {
"898.50786": [
"enrich_references.chebi_semantic"
],
"898.507857": [
"rdkit_post_consensus",
"rdkit_pre_consensus"
]
},
"rdfs:label": "Monoisotopic mass",
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.chebi_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_31516"
],
"prov:wasDerivedFrom": "chebi.basic_property_values.monoisotopic_mass"
},
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"[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"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"[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"
]
}
]
},
"https://w3id.org/chemrof/elemental_charge": {
"@id": "https://w3id.org/chemrof/elemental_charge",
"@value": [
0
],
"attested_by": {
"0": [
"enrich_references.chebi_semantic"
]
},
"rdfs:label": "Elemental charge",
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/NUM",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_31516"
],
"prov:wasDerivedFrom": "chebi.basic_property_values.charge"
}
},
"https://w3id.org/chemrof/isomeric_smiles_string": {
"rdfs:label": "isomeric smiles string",
"@value": [
"[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"
],
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.chebi_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_31516"
],
"prov:wasDerivedFrom": "chebi.basic_property_values.smiles_string"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"[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"
]
},
{
"prov:wasGeneratedBy": "semantic_typing.classify",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:wasDerivedFrom": "smiles_string"
}
]
}
},
"references": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=117704-25-3",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_31516"
],
"prov:wasDerivedFrom": "chebi.xrefs_urls"
}
},
{
"@id": "https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:31516",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_id_link",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_31516"
],
"prov:wasDerivedFrom": "chebi.id"
}
},
{
"@id": "https://www.genome.jp/entry/D01129",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_31516"
],
"prov:wasDerivedFrom": "chebi.xrefs_urls"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "14bb8830-8b57-4531-b2ca-38572e318eee",
"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": [
"117704-25-3"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=117704-25-3"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=117704-25-3"
}
],
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "cas_numbers"
}
},
"http://semanticscience.org/resource/CHEMINF_000447": {
"@value": [
"601-490-4"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=601-490-4"
],
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "ec_numbers"
}
}
},
"origin_qualifier": null,
"parent_flow_object_id": null,
"parent_intervention_id": null,
"@type": [
"https://w3id.org/chemrof/NeutralMolecule"
]
}