Symphytine
fo-6a084a46511d323b
Identity
- Type
- Neutral molecule
- CAS
- 22571-95-5
- EC
- —
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 54 across every transformer
Structure
This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.
Alternative labels
6- (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
- 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)-
- 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]]-
- 7-Tiglyl-9-(-)-viridiflorylretronecine
- 7-Tiglyl-9-viridiflorylretronecine
- 7-Tiglylretronecine viridiflorate
Properties
| Property | Value |
|---|---|
| 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
18Where 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)
Full record
Flow object JSON
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