Consensus flow list

Methyl Linoleate

fo-a342a9fe4f9f50ec

Identity

Type
Neutral molecule
CAS
112-63-0
EC
203-993-0
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for Methyl Linoleate

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

Alternative labels

17

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string WTTJVINHCBCLGX-NQLNTKRDSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11H,3-6,9,12-18H2,1-2H3/b8-7-,11-10-
Isomeric SMILES string chemrof:isomeric_smiles_string CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC
IUPAC name chemrof:IUPAC_name Methyl Linoleate
Molecular formula chemrof:molecular_formula C19H34O2
Molecular mass chemrof:molecular_mass 294.479
Monoisotopic mass chemrof:monoisotopic_mass 294.25588
SMILES string chemrof:smiles_string CCCCCC=CCC=CCCCCCCCC(=O)OC

Known URLs

16

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=112-63-0 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=19680-96-7 enrich_references.pubchem_identifier_url
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69080 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.003.630 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID7020843 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3183866 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/24N6726DE5 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0034381 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.998D enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=130623 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=46515 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/5284421 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=552959 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/22148193 enrich_references.chebi_xrefs
reaxys reaxys:1727614 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q27137420 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
1e836cdf-1d86-44a0-af17-faa9935ecd16 Environmental → Air → Aircraft cruise height EF 3.1 kg 0
acd80497-30d9-49ab-a6d5-d929671538e7 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 0
b0dba54b-083c-45a3-af18-0ed394c343fc Environmental → Air → Indoor EF 3.1 kg 0
edf13775-a818-4bda-ae6a-81f610796a1c Environmental → Air → Long-term EF 3.1 kg 0
3fe50c2c-02da-486b-838a-e0c5e43a9cae Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 0
e3e46de6-d936-4bfd-b9b6-6bd3cced4d17 Environmental → Air → Unknown EF 3.1 kg 0
307c2c26-6072-4dba-9b23-f2d7b5062816 Environmental → Ground → Agricultural EF 3.1 kg 0
e7ce3502-9197-4993-94e2-15e226c3e20e Environmental → Ground → Non-agricultural EF 3.1 kg 0
95580656-1063-4bd4-bf62-22583aa8d544 Environmental → Ground → Unknown EF 3.1 kg 0
afb30932-de95-4d3f-8bc4-230ab924b1a3 Environmental → Water → Long-term EF 3.1 kg 0
b340972a-bbb3-4d6b-a948-0a15ec49f115 Environmental → Water → Ocean EF 3.1 kg 0
4b5754fd-9495-446f-bbbd-0edd7b704341 Environmental → Water → Surface water EF 3.1 kg 0
50ae7e4d-f96b-46ed-90db-9bbe56f03564 Environmental → Water → Unknown EF 3.1 kg 0

History

Everything that changed this substance (57 changes)

Open the changes page

Full record

Flow object JSON 
{
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