Consensus flow list

Identity

Type
Neutral molecule
CAS
54422-45-6
EC
416-630-8
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for N-[2-hydroxy-1-(hydroxymethyl)heptadecyl]-9-octadecenamide

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

Alternative labels

6

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string MJQIARGPQMNBGT-ZCXUNETKSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C36H71NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,34-35,38-39H,3-16,19-33H2,1-2H3,(H,37,40)/b18-17-
Isomeric SMILES string chemrof:isomeric_smiles_string CCCCCCCC/C=C\CCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCC
IUPAC name chemrof:IUPAC_name (9Z)-N-[2-Hydroxy-1-(hydroxymethyl)heptadecyl]-9-octadecenamide
Molecular formula chemrof:molecular_formula C36H71NO3
Molecular mass chemrof:molecular_mass 565.968
Monoisotopic mass chemrof:monoisotopic_mass 565.543395
SMILES string chemrof:smiles_string CCCCCCCCC=CCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCC

Known URLs

9

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=54422-45-6 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.101.554 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.121.820 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID601021255 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/30D478BUNR enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J670.523E enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/6442401 enrich_references.pubchem_compound
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/1921548 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q27255945 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
95ac9612-464f-46c4-b09d-a5ba12583bbd Environmental → Air → Aircraft cruise height EF 3.1 kg 4
d9c329f4-9f02-481e-baae-0cbee6807ab7 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
1d613877-fe3f-4a03-bbfc-0a22493ddd5e Environmental → Air → Indoor EF 3.1 kg 4
99504a5a-6dff-4c30-9b45-d0f9394c6fc7 Environmental → Air → Long-term EF 3.1 kg 0
ab55caee-8276-439f-997e-d647bf92d423 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
e2fa05a4-13c7-490d-b51f-6f3fe3f5cd85 Environmental → Air → Unknown EF 3.1 kg 4
20c820fa-9c0e-4e13-b980-e2cf106d6d2a Environmental → Ground → Agricultural EF 3.1 kg 4
7c7b20a8-6b91-4c12-9712-f80c2e2f075b Environmental → Ground → Non-agricultural EF 3.1 kg 4
859335a6-06e0-4c44-a87f-5497fa426595 Environmental → Ground → Unknown EF 3.1 kg 4
e1ab1014-2ae2-4b49-a1e9-5873c0ac0a72 Environmental → Water → Long-term EF 3.1 kg 0
5d27cd9a-5a85-4687-ab5c-259b8df0b379 Environmental → Water → Ocean EF 3.1 kg 4
ee13ea9a-6601-4d83-842a-7294d0b4823e Environmental → Water → Surface water EF 3.1 kg 4
bf45c153-14a4-41c9-9822-4927c7be8fbe 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-50550d78675e6466",
  "prefLabel": [
    {
      "@value": "N-[2-hydroxy-1-(hydroxymethyl)heptadecyl]-9-octadecenamide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "(9Z)-N-[2-Hydroxy-1-(hydroxymethyl)heptadecyl]-9-octadecenamide",
      "@language": "en",
      "@lang": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-Oleamido-1,3-octadecanediol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "9-Octadecenamide, N-[2-hydroxy-1-(hydroxymethyl)heptadecyl]-, (9Z)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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      }
    },
    {
      "@value": "9-Octadecenamide, N-[2-hydroxy-1-(hydroxymethyl)heptadecyl]-, (Z)-",
      "@language": "en",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
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}

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