Consensus flow list

Trans-1-(1-oxohexadecyl)-4-[(1-oxohexadecyl)oxy]-l-proline

fo-40a0ea085590eb22

Identity

Type
NeutralMolecule
CAS
41672-81-5
EC
255-490-0
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for Trans-1-(1-oxohexadecyl)-4-[(1-oxohexadecyl)oxy]-l-proline

This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

9

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string QZLXCFQVOCEKSX-NOCHOARKSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C37H69NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(39)38-32-33(31-34(38)37(41)42)43-36(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34H,3-32H2,1-2H3,(H,41,42)/t33-,34+/m1/s1
Isomeric SMILES string chemrof:isomeric_smiles_string CCCCCCCCCCCCCCCC(=O)O[C@@H]1C[C@@H](C(=O)O)N(C(=O)CCCCCCCCCCCCCCC)C1
IUPAC name chemrof:IUPAC_name Trans-1-(1-oxohexadecyl)-4-[(1-oxohexadecyl)oxy]-l-proline
Molecular formula chemrof:molecular_formula C37H69NO5
Molecular mass chemrof:molecular_mass 607.961
Monoisotopic mass chemrof:monoisotopic_mass 607.517574
SMILES string chemrof:smiles_string CCCCCCCCCCCCCCCC(=O)OC1CC(C(=O)O)N(C(=O)CCCCCCCCCCCCCCC)C1

Known URLs

8

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=41672-81-5 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.050.428 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID60885734 enrich_references.pubchem_identifier_url
drugbank.ca https://www.drugbank.ca/drugs/DB30552 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/E6AHA53N1H enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J320.117A enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/170556 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27276932 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
4ab91ea8-3868-42b4-9f24-54dd587f495e Environmental → Air → Aircraft cruise height EF 3.1 kg 4
cd101061-89f5-450a-88a9-48fb74a66107 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
059800f1-ce3b-42e9-b7b7-ca921d24521d Environmental → Air → Indoor EF 3.1 kg 4
1151e4af-6805-4208-8091-12d967a16f51 Environmental → Air → Long-term EF 3.1 kg 0
016b72f2-a153-4be5-9a20-c9b61b615c77 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
9657a122-d7ec-4e43-ae31-736e3f8ddaa8 Environmental → Air → Unknown EF 3.1 kg 4
57310fd6-8c8e-4938-99c0-5ef02974ca23 Environmental → Ground → Agricultural EF 3.1 kg 4
3dc89f63-8605-4897-93f4-993fd4805673 Environmental → Ground → Non-agricultural EF 3.1 kg 4
65a7b410-c182-493c-accd-6212977059d2 Environmental → Ground → Unknown EF 3.1 kg 4
8dba33c4-c6cb-4461-b901-10790c338c24 Environmental → Water → Long-term EF 3.1 kg 0
f91eb394-b75f-47d1-91a0-a55be00eea89 Environmental → Water → Ocean EF 3.1 kg 4
b71adfce-a71e-4244-bd9d-d1577da72cb7 Environmental → Water → Surface water EF 3.1 kg 4
f283070a-afe6-4901-bb08-5246640d8658 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-40a0ea085590eb22",
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  "altLabel": [
    {
      "@value": "(4R)-1-(1-Oxohexadecyl)-4-[(1-oxohexadecyl)oxy]-L-proline",
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  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "41672-81-5"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=41672-81-5"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=41672-81-5"
        }
      ],
      "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": [
        "255-490-0"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=255-490-0"
      ],
      "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"
  ]
}

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