Consensus flow list

Identity

Type
Neutral molecule
CAS
14246-53-8
EC
238-122-3
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for 2-(otanoylamino)acetic Acid

Alternative labels

10

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string SAVLIIGUQOSOEP-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C10H19NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14)
IUPAC name chemrof:IUPAC_name 2-octanamidoacetic acid
Molecular formula chemrof:molecular_formula C10H19NO3
Molecular mass chemrof:molecular_mass 201.266
Monoisotopic mass chemrof:monoisotopic_mass 201.13649, 201.136493
SMILES string chemrof:smiles_string CCCCCCCC(=O)NCC(=O)O

Known URLs

13

Where 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=14246-53-8 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74099 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.034.641 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID9065736 enrich_references.pubchem_identifier_url
foodb.food foodb.food:FDB022273 enrich_references.chebi_xrefs
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/8TY5YO42NJ enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0000832 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J216.923A enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=37454 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/84290 enrich_references.pubchem_compound
reaxys reaxys:2209293 enrich_references.chebi_xrefs
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/1305600 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q27144409 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
7cd59d51-f20b-40a4-9454-70a5509a0ca4 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
af0ce675-6bec-41d0-98ae-89ec0a845c61 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
a14f20b7-7a48-489d-bf68-f49ff0c15efa Environmental → Air → Indoor EF 3.1 kg 2
f0205407-0bc8-485b-9dd1-52e8ef0ac7c2 Environmental → Air → Long-term EF 3.1 kg 0
b96bb86f-ea7c-4383-bd29-e3fb230bf000 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
60502ea5-0317-444f-a430-a9007bf2efb2 Environmental → Air → Unknown EF 3.1 kg 2
c83e65af-1b21-4172-978d-72698e8c0a5e Environmental → Ground → Agricultural EF 3.1 kg 2
a06f4819-2f23-4f03-86ef-d8dfd41be2ef Environmental → Ground → Non-agricultural EF 3.1 kg 2
b39da6b3-32d7-42fa-8cd0-d8c22c270533 Environmental → Ground → Unknown EF 3.1 kg 2
6a199608-0064-437a-8456-4231bb50033d Environmental → Water → Long-term EF 3.1 kg 0
282867ef-6b7f-4aba-92e3-127cf5a08b93 Environmental → Water → Ocean EF 3.1 kg 2
8cbd2104-5281-4750-94bf-2ab26467aa1a Environmental → Water → Surface water EF 3.1 kg 2
e01d9417-5681-443d-af54-8f4e2bb422b0 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-baedc407f8330cbd",
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      "@language": "en",
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      }
    }
  ],
  "altLabel": [
    {
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      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "capryloylglycine",
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    },
    {
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    },
    {
      "@value": "Glycine, N-(1-oxooctyl)-",
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    },
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      "@value": "Lipacide C 8G",
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    },
    {
      "@value": "N-Octanoyl-glycine",
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    },
    {
      "@value": "N-octanoylglycine",
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      }
    },
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        ],
        "prov:wasDerivedFrom": "chebi.xrefs_urls"
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    "seed_uuid": "282867ef-6b7f-4aba-92e3-127cf5a08b93",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
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      ],
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  },
  "classifications": {
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        "14246-53-8"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=14246-53-8"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
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      ],
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        "238-122-3"
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  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "http://www.w3.org/2004/02/skos/core#definition": [
    {
      "@value": "An N-acylglycine that has octanoyl as the acyl group.",
      "@language": "en",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.chebi_definition",
        "prov:wasAttributedTo": "consensus-flow-list",
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      }
    }
  ],
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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