Consensus flow list

Identity

Type
Neutral molecule
CAS
22571-95-5
EC
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for Symphytine

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

Alternative labels

6

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string MVWPTZQHBOWRTF-SMLWLWDZSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C20H31NO6/c1-6-13(4)18(23)27-16-8-10-21-9-7-15(17(16)21)11-26-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6+/t14-,16+,17+,20-/m0/s1
Isomeric SMILES string chemrof:isomeric_smiles_string C/C=C(\C)C(=O)O[C@@H]1CCN2CC=C(COC(=O)[C@](O)(C(C)C)[C@H](C)O)[C@H]12
IUPAC name chemrof:IUPAC_name (1R,7aR)-7-({[(2S,3S)-2,3-dihydroxy-2-isopropylbutanoyl]oxy}methyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl (2E)-2-methylbut-2-enoate
Molecular formula chemrof:molecular_formula C20H31NO6
Molecular mass chemrof:molecular_mass 381.469
Monoisotopic mass chemrof:monoisotopic_mass 381.215138, 381.21514
SMILES string chemrof:smiles_string CC=C(C)C(=O)OC1CCN2CC=C(COC(=O)C(O)(C(C)C)C(C)O)C12

Known URLs

18

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
agr agr:IND90038070 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=22571-95-5 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:9375 enrich_references.chebi_id_link
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/3K8W67TIDS enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J21.378K enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C10409 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C10409 enrich_references.pubchem_identifier_url
knapsack knapsack:C00002123 enrich_references.chebi_xrefs
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=53459 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/5281754 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/11430014 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/15482618 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/17401847 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/287835 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/6579012 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/7128756 enrich_references.chebi_xrefs
reaxys reaxys:1554309 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q27108367 enrich_references.pubchem_identifier_url

Elementary flows

12
Flow Context Source Unit CFs
3e4cb45d-6556-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 0
fe0acd60-3ddc-11dd-a20f-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 0
fe0acd60-3ddc-11dd-a20e-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 0
fe0acd60-3ddc-11dd-a210-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 0
fe0acd60-3ddc-11dd-a20d-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 0
fe0acd60-3ddc-11dd-a20b-0050c2490048 Environmental → Ground → Agricultural EF 3.1 kg 0
fe0acd60-3ddc-11dd-a214-0050c2490048 Environmental → Ground → Non-agricultural EF 3.1 kg 0
fe0acd60-3ddc-11dd-a20c-0050c2490048 Environmental → Ground → Unknown EF 3.1 kg 0
fe0acd60-3ddc-11dd-a212-0050c2490048 Environmental → Water → Long-term EF 3.1 kg 0
fe0acd60-3ddc-11dd-a215-0050c2490048 Environmental → Water → Ocean EF 3.1 kg 0
fe0acd60-3ddc-11dd-a211-0050c2490048 Environmental → Water → Surface water EF 3.1 kg 0
fe0acd60-3ddc-11dd-a213-0050c2490048 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-6a084a46511d323b",
  "prefLabel": [
    {
      "@value": "Symphytine",
      "@language": "en",
      "@lang": "en",
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      }
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  ],
  "altLabel": [
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      "@value": "(1R,7aR)-7-({[(2S,3S)-2,3-dihydroxy-2-isopropylbutanoyl]oxy}methyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl (2E)-2-methylbut-2-enoate",
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    },
    {
      "@value": "2-Butenoic acid, 2-methyl-, (1R,7aR)-7-[[(2S,3S)-2,3-dihydroxy-2-(1-methylethyl)-1-oxobutoxy]methyl]-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl ester, (2E)-",
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    },
    {
      "@value": "2-Butenoic acid, 2-methyl-, 7-[[2,3-dihydroxy-2-(1-methylethyl)-1-oxobutoxy]methyl]-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl ester, [1R-[1α(E),7(2S*,3S*),7aβ]]-",
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