(6r,7r)-3-[(acetyloxy)methyl)]-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid
fo-974cb0b51538fa83
Identity
- Type
- NeutralMolecule
- CAS
- 957-68-6
- EC
- 213-485-0
- 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
19- (6R,7R)-3-(acetoxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
- (6R,7R)-3-[(Acetyloxy)methyl]-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
- (7R)-7-Aminocephalosporanate
- (7R)-7-Aminocephalosporanic acid
- 3-(Acetoxymethyl)-7-aminocephem-4-carboxylic acid
- 3-Acetoxymethyl-7-aminoceph-3-em-4-carboxylic acid
- 3-acetoxymethyl-7beta-amino-3,4-didehydrocepham-4-carboxylic acid
- 3-Acetoxymethyl-7β-aminoceph-3-em-4-carboxylic acid
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-7-amino-8-oxo-, (6R,7R)-
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-7-amino-8-oxo-, (6R-trans)-
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-3-(hydroxymethyl)-8-oxo-, acetate (ester)
- 7-ACA
- 7-ACS
- 7-Amino-3-acetoxymethyl-3-cephem-4-carboxylic acid
- 7-Amino-3-acetoxymethyl-Δ3-cephem-4-carboxylic acid
- 7-Aminocephalosporanic acid
- 7-Aminocephalosporinic acid
- 7β-Amino-3-acetoxymethylcephemcarboxylic acid
- 7β-Aminocephalosporanic acid
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | HSHGZXNAXBPPDL-HZGVNTEJSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C10H12N2O5S/c1-4(13)17-2-5-3-18-9-6(11)8(14)12(9)7(5)10(15)16/h6,9H,2-3,11H2,1H3,(H,15,16)/t6-,9-/m1/s1 |
| Isomeric SMILES string chemrof:isomeric_smiles_string | CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1 |
| IUPAC name chemrof:IUPAC_name | (6R,7R)-3-(acetoxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
| Molecular formula chemrof:molecular_formula | C10H12N2O5S |
| Molecular mass chemrof:molecular_mass | 272.282 |
| Monoisotopic mass chemrof:monoisotopic_mass | 272.04669, 272.046692 |
| SMILES string chemrof:smiles_string | CC(=O)OCC1=C(C(=O)O)N2C(=O)C(N)C2SC1 |
Known URLs
21Where 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:8919572 | enrich_references.chebi_xrefs |
| CAS Common Chemistry | https://commonchemistry.cas.org/detail?cas_rn=957-68-6 | enrich_references.chebi_xrefs |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2255 | enrich_references.chebi_id_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.012.259 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID9045342 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1615585 | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/9XI67897RG | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J7.191I | enrich_references.pubchem_identifier_url |
| KEGG | https://www.genome.jp/entry/C07756 | enrich_references.chebi_xrefs |
| kegg.jp | https://www.kegg.jp/entry/C07756 | enrich_references.pubchem_identifier_url |
| lincs.smallmolecule | lincs.smallmolecule:LSM-5737 | enrich_references.chebi_xrefs |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=49921 | enrich_references.pubchem_identifier_url |
| pdb-ccd | pdb-ccd:4KR | enrich_references.chebi_xrefs |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/441328 | enrich_references.pubchem_compound |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=196416 | enrich_references.pubchem_identifier_url |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/1384868 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/24003232 | enrich_references.chebi_xrefs |
| reaxys | reaxys:622638 | enrich_references.chebi_xrefs |
| wikidata.org | https://www.wikidata.org/wiki/Q106345705 | enrich_references.pubchem_identifier_url |
| wikidata.org | https://www.wikidata.org/wiki/Q96621116 | enrich_references.pubchem_identifier_url |
| Wikipedia | https://en.wikipedia.org/wiki/7-ACA | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| a91bd710-5fcb-4ecd-b73e-37f7c3004a22 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| 15f17cae-7ff1-42f2-ac21-33cb25f51f79 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| d1b6a4aa-15db-483c-afb8-3e0dc7fb9594 | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| c886a887-c13d-4439-8d95-32ec67f10028 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| fe20bd9c-5cb5-45fa-995f-2974ee1ba023 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| 56126a34-6176-4f0a-bcf9-a106d9b950e1 | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| 84fa9c5e-6579-443f-8e34-bacff9d7b3b5 | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| ab7e2f71-b51f-428f-8a70-b37eefb01b1d | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| b2c3ec67-018c-40df-ae31-4dc0ef7e784b | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| 2dc0723c-eac5-4358-be89-047c4bb1ff7b | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 1f85a670-68f7-4557-bc8a-242f58f8337c | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| a7da3715-df31-43a5-a637-5308328beaa6 | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| b82524b8-7e6d-4249-a689-70feb0456275 | Environmental → Water → Unknown | EF 3.1 | kg | 2 |
History
Everything that changed this substance (57 changes)
Full record
Flow object JSON
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