Agaritine
fo-8a5a596d12bf3e3e
Identity
- Type
- Neutral molecule
- CAS
- 2757-90-6
- EC
- —
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 57 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
7- (2S)-2-amino-5-{2-[4-(hydroxymethyl)phenyl]hydrazino}-5-oxopentanoic acid
- 2-[4-(hydroxymethyl)phenyl]-L-glutamohydrazide
- beta-N-[gamma-L(+)-glutamyl]-4-hydroxymethylphenylhydrazine
- Glutamic acid, 5-[2-(α-hydroxy-p-tolyl)hydrazide], L-
- L-glutamic acid, 5-(2-(4-(hydroxymethyl)phenyl)hydrazide)
- L-Glutamic acid, 5-[2-[4-(hydroxymethyl)phenyl]hydrazide]
- β-N-[γ-L(+)-Glutamyl]-4-hydroxymethylphenylhydrazine
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | SRSPQXBFDCGXIZ-JTQLQIEISA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C12H17N3O4/c13-10(12(18)19)5-6-11(17)15-14-9-3-1-8(7-16)2-4-9/h1-4,10,14,16H,5-7,13H2,(H,15,17)(H,18,19)/t10-/m0/s1 |
| Isomeric SMILES string chemrof:isomeric_smiles_string | N[C@@H](CCC(=O)NNc1ccc(CO)cc1)C(=O)O |
| IUPAC name chemrof:IUPAC_name | Agaritine |
| Molecular formula chemrof:molecular_formula | C12H17N3O4 |
| Molecular mass chemrof:molecular_mass | 267.285 |
| Monoisotopic mass chemrof:monoisotopic_mass | 267.121906, 267.12191 |
| SMILES string chemrof:smiles_string | NC(CCC(=O)NNc1ccc(CO)cc1)C(=O)O |
Known URLs
13Where 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 |
|---|---|---|
| beilstein | beilstein:757731 | enrich_references.chebi_xrefs |
| CAS Common Chemistry | https://commonchemistry.cas.org/detail?cas_rn=2757-90-6 | enrich_references.chebi_xrefs |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:15336 | enrich_references.chebi_id_link |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID9020661 | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/UX8Y7QVP8M | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J15.143B | enrich_references.pubchem_identifier_url |
| KEGG | https://www.genome.jp/entry/C01550 | enrich_references.chebi_xrefs |
| kegg.jp | https://www.kegg.jp/entry/C01550 | enrich_references.pubchem_identifier_url |
| knapsack | knapsack:C00001525 | enrich_references.chebi_xrefs |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=50037 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/439517 | enrich_references.pubchem_compound |
| wikidata.org | https://www.wikidata.org/wiki/Q2315302 | enrich_references.pubchem_identifier_url |
| Wikipedia | https://en.wikipedia.org/wiki/Agaritine | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| b1d2eebc-36f4-4915-9590-5fc7236e7d9e | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 0 |
| 5ee90bcf-d9de-4418-bc39-19c27539d8ac | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 0 |
| 8ab5f6a0-840d-4ddf-8dd2-7c7ff66cb313 | Environmental → Air → Indoor | EF 3.1 | kg | 0 |
| 4c3ad673-6559-45f4-b26f-58a92c9d5dc4 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 03114670-081f-4e82-8a84-0d063dfd5bbb | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 0 |
| e392279a-8b10-4291-9e9b-2ebfed8b7d60 | Environmental → Air → Unknown | EF 3.1 | kg | 0 |
| 5e8f3c19-64d0-42c1-9d6c-e972a89bcd90 | Environmental → Ground → Agricultural | EF 3.1 | kg | 0 |
| 80feb4c1-b3e6-4232-93e6-9fa957086b14 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 0 |
| b1cecda7-a403-4311-b90b-266cd0f558e8 | Environmental → Ground → Unknown | EF 3.1 | kg | 0 |
| 128408a3-be13-4ac4-ba2d-199666f621ed | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| faa4a7b0-9b0c-4d5b-aa9d-f604fd6b45dc | Environmental → Water → Ocean | EF 3.1 | kg | 0 |
| 83c16f7f-13dd-45f3-9c99-8abda0bda934 | Environmental → Water → Surface water | EF 3.1 | kg | 0 |
| 9c989760-2c86-4577-9b05-356adccefca6 | Environmental → Water → Unknown | EF 3.1 | kg | 0 |
History
Everything that changed this substance (57 changes)
Full record
Flow object JSON
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