Consensus flow list

Senkirkine

fo-f6ec67f1cb501ffd

Identity

Type
Neutral molecule
CAS
2318-18-5
EC
—
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for Senkirkine

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

Alternative labels

10

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string HPDHKHMHQGCNPE-QESVCWQLSA-N, HPDHKHMHQGCNPE-QLJRNOHWSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C19H27NO6/c1-5-13-10-12(2)19(3,24)18(23)25-11-14-6-8-20(4)9-7-15(16(14)21)26-17(13)22/h5-6,12,15,24H,7-11H2,1-4H3/b13-5-,14-6?/t12-,15-,19-/m1/s1
Isomeric SMILES string chemrof:isomeric_smiles_string C/C=C1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN(C)CC[C@@H](OC1=O)C2=O
IUPAC name chemrof:IUPAC_name (1R,4Z,6R,7R)-4-Ethylidene-7-hydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
Molecular formula chemrof:molecular_formula C19H27NO6
Molecular mass chemrof:molecular_mass 365.426
Monoisotopic mass chemrof:monoisotopic_mass 365.183838, 365.18384
SMILES string chemrof:smiles_string CC=C1CC(C)C(C)(O)C(=O)OCC2=CCN(C)CCC(OC1=O)C2=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=2318-18-5 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:9111 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.222.798 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID4021266 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL470059 enrich_references.pubchem_identifier_url
glycosmos.org https://glycosmos.org/glycans/show/G10564DU enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/X65P7V4LVJ enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C10396 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C10396 enrich_references.pubchem_identifier_url
knapsack knapsack:C00002119 enrich_references.chebi_xrefs
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=70414 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/5281752 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27108274 enrich_references.pubchem_identifier_url

Elementary flows

12
Flow Context Source Unit CFs
1f314b64-6556-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 0
4d9a8790-3ddd-11dd-9ac5-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 0
4d9a8790-3ddd-11dd-9ac4-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 0
4d9a8790-3ddd-11dd-9ac6-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 0
4d9a8790-3ddd-11dd-9ac3-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 0
4d9a8790-3ddd-11dd-9ac1-0050c2490048 Environmental → Ground → Agricultural EF 3.1 kg 0
fe0acd60-3ddc-11dd-a1e0-0050c2490048 Environmental → Ground → Non-agricultural EF 3.1 kg 0
4d9a8790-3ddd-11dd-9ac2-0050c2490048 Environmental → Ground → Unknown EF 3.1 kg 0
fe0acd60-3ddc-11dd-a1de-0050c2490048 Environmental → Water → Long-term EF 3.1 kg 0
fe0acd60-3ddc-11dd-a1e1-0050c2490048 Environmental → Water → Ocean EF 3.1 kg 0
4d9a8790-3ddd-11dd-9ac7-0050c2490048 Environmental → Water → Surface water EF 3.1 kg 0
fe0acd60-3ddc-11dd-a1df-0050c2490048 Environmental → Water → Unknown EF 3.1 kg 0

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-f6ec67f1cb501ffd",
  "prefLabel": [
    {
      "@value": "Senkirkine",
      "@language": "en",
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  "altLabel": [
    {
      "@value": "(1R,4Z,6R,7R)-4-Ethylidene-7-hydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione",
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    },
    {
      "@value": "2,3,5,7a-Tetrahydro-1,7a-dihydroxy-7-(hydroxymethyl)-4-methyl-1H-pyrrolizinium hydroxide, inner salt, cyclic diester with senecic acid",
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      "@value": "Renardine",
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    },
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