1-deoxy-1-formamido-d-glucitol
fo-3a13a0bea0afd66b
Identity
- Type
- NeutralMolecule
- CAS
- 89182-60-5
- EC
- 618-251-5
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 53 across every transformer
Structure
This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.
Properties
| Property | Value |
|---|---|
| InChI2D key string chemrof:inchi2d_key_string | ILXGPMLOFSWMBU-BDVNFPICSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C7H15NO6/c9-2-5(12)7(14)6(13)4(11)1-8-3-10/h3-7,9,11-14H,1-2H2,(H,8,10)/t4-,5+,6+,7+/m0/s1 |
| Isomeric SMILES string chemrof:isomeric_smiles_string | O=CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO |
| IUPAC name chemrof:IUPAC_name | 1-deoxy-1-formamido-d-glucitol |
| Molecular formula chemrof:molecular_formula | C7H15NO6 |
| Molecular mass chemrof:molecular_mass | 209.198 |
| Monoisotopic mass chemrof:monoisotopic_mass | 209.089937 |
| SMILES string chemrof:smiles_string | O=CNCC(O)C(O)C(O)C(O)CO |
Known URLs
1Where 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=89182-60-5 | enrich_references.consensus_cas_link |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 3edd8411-6017-497c-bc21-474205ff5694 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| 00760faa-ffde-4698-bd2f-2d19f56a2a79 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| d0353b5e-484c-466d-88a4-14df04e706af | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| b3dc64e5-59ec-4e24-b115-703b5876eadc | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 70941cf7-85c8-4386-9f8e-e4d4a4fe78d4 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| e37177c9-fe39-4839-8c65-a1d15dd956f9 | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| b90fae38-bc69-40d7-ac7e-0c1e53bdfc5c | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| de8632cc-1272-40e6-ba95-750794a79aad | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| cf28b2e7-7bd5-4c58-8d56-3a079b7fe097 | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| 3187030e-b021-4aec-89e1-51d9facd2c96 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 1d930ae5-f720-4b1b-8bd1-c02d08161a63 | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| 3e841fc8-d42a-47e5-9ae6-2c4b7ce7f2f1 | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| d9d554aa-9e28-416d-8eb8-6929a7b4f2b9 | Environmental → Water → Unknown | EF 3.1 | kg | 2 |
History
Everything that changed this substance (53 changes)
Full record
Flow object JSON
{
"flow_object_id": "fo-3a13a0bea0afd66b",
"prefLabel": [
{
"@value": "1-deoxy-1-formamido-d-glucitol",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "bootstrap_labels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "legacy name field"
}
}
],
"altLabel": [],
"properties": {
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"rdfs:label": "IUPAC name",
"@value": [
"1-deoxy-1-formamido-d-glucitol"
],
"provenance": {
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"1-deoxy-1-formamido-d-glucitol"
]
},
"attested_by": {
"1-deoxy-1-formamido-d-glucitol": [
"opsin_iupac"
]
}
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"rdfs:label": "SMILES",
"@value": [
"O=CNCC(O)C(O)C(O)C(O)CO"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"1-deoxy-1-formamido-d-glucitol"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"O=CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO"
]
},
{
"prov:wasGeneratedBy": "semantic_typing.classify",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"O=CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO"
],
"prov:wasDerivedFrom": "smiles_string.stereochemistry_removed"
}
],
"attested_by": {
"O=CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"rdfs:label": "InChI",
"@value": [
"InChI=1S/C7H15NO6/c9-2-5(12)7(14)6(13)4(11)1-8-3-10/h3-7,9,11-14H,1-2H2,(H,8,10)/t4-,5+,6+,7+/m0/s1"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"1-deoxy-1-formamido-d-glucitol"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"O=CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO"
]
}
],
"attested_by": {
"InChI=1S/C7H15NO6/c9-2-5(12)7(14)6(13)4(11)1-8-3-10/h3-7,9,11-14H,1-2H2,(H,8,10)/t4-,5+,6+,7+/m0/s1": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"rdfs:label": "InChIKey",
"@value": [
"ILXGPMLOFSWMBU-BDVNFPICSA-N"
],
"provenance": {
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"O=CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO"
]
},
"attested_by": {
"ILXGPMLOFSWMBU-BDVNFPICSA-N": [
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"rdfs:label": "Molecular formula",
"@value": [
"C7H15NO6"
],
"provenance": {
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"O=CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO"
]
},
"attested_by": {
"C7H15NO6": [
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"rdfs:label": "Molecular mass",
"@value": [
209.198
],
"provenance": {
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"O=CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO"
]
},
"attested_by": {
"209.198": [
"rdkit_post_consensus"
]
},
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
},
"https://w3id.org/chemrof/monoisotopic_mass": {
"@id": "https://w3id.org/chemrof/monoisotopic_mass",
"rdfs:label": "Monoisotopic mass",
"@value": [
209.089937
],
"provenance": {
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"O=CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO"
]
},
"attested_by": {
"209.089937": [
"rdkit_post_consensus"
]
},
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
},
"https://w3id.org/chemrof/isomeric_smiles_string": {
"rdfs:label": "isomeric smiles string",
"@value": [
"O=CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"1-deoxy-1-formamido-d-glucitol"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"O=CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO"
]
},
{
"prov:wasGeneratedBy": "semantic_typing.classify",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:wasDerivedFrom": "smiles_string"
}
]
}
},
"references": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=89182-60-5",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"89182-60-5"
],
"prov:wasDerivedFrom": "cas_numbers"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "00760faa-ffde-4698-bd2f-2d19f56a2a79",
"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": [
"89182-60-5"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=89182-60-5"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=89182-60-5"
}
],
"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": [
"618-251-5"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=618-251-5"
],
"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"
]
}