Consensus flow list

7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid

fo-e4c780df83ea6665

Identity

Type
NeutralMolecule
CAS
22252-43-3
EC
244-870-1
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for 7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid

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

Alternative labels

29

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string NVIAYEIXYQCDAN-CLZZGJSISA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C8H10N2O3S/c1-3-2-14-7-4(9)6(11)10(7)5(3)8(12)13/h4,7H,2,9H2,1H3,(H,12,13)/t4-,7-/m1/s1
Isomeric SMILES string chemrof:isomeric_smiles_string CC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1
IUPAC name chemrof:IUPAC_name (6R,7R)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular formula chemrof:molecular_formula C8H10N2O3S
Molecular mass chemrof:molecular_mass 214.246
Monoisotopic mass chemrof:monoisotopic_mass 214.04121, 214.041213
SMILES string chemrof:smiles_string CC1=C(C(=O)O)N2C(=O)C(N)C2SC1

Known URLs

16

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=22252-43-3 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=70287-30-8 enrich_references.pubchem_identifier_url
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:64984 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.040.776 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.067.737 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID4057687 enrich_references.pubchem_identifier_url
drugbank.ca https://www.drugbank.ca/drugs/DB14107 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3182744 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/ANM3MSM8TN enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J94.619B enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=63605 enrich_references.pubchem_identifier_url
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL3182744 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/33498 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/22371438 enrich_references.chebi_xrefs
reaxys reaxys:1078249 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q27133562 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
9530ac2c-3882-4adf-98ac-c52f3182d00e Environmental → Air → Aircraft cruise height EF 3.1 kg 4
20f80270-b2ae-423f-996e-303f1bc2c956 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
08bd3e06-30c8-4d58-8ab7-d4ce07d27d2d Environmental → Air → Indoor EF 3.1 kg 4
676978da-3927-48e2-973b-da9b2c42d3d7 Environmental → Air → Long-term EF 3.1 kg 0
1549b384-674d-4858-85a7-4e7fcd911740 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
e40c3fa3-f46c-4e21-8df3-2c1583143c07 Environmental → Air → Unknown EF 3.1 kg 4
f8615393-3324-4dc7-a681-5feb676c141c Environmental → Ground → Agricultural EF 3.1 kg 4
7739bef6-78f5-4afd-91af-b5ae349d93a4 Environmental → Ground → Non-agricultural EF 3.1 kg 4
00349010-6e40-4575-acc6-2a847492b76f Environmental → Ground → Unknown EF 3.1 kg 4
db3ca3f4-62d8-4a82-8b39-c524449aa7e7 Environmental → Water → Long-term EF 3.1 kg 0
c09f81b2-497a-411f-ae82-461a36bf5aea Environmental → Water → Ocean EF 3.1 kg 4
868e5779-e360-4667-8ea6-8ff3b5f9bb12 Environmental → Water → Surface water EF 3.1 kg 4
7cc585d4-8b78-48d8-973d-6550c72e4a08 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (57 changes)

Open the changes page

Full record

Flow object JSON 
{
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  ],
  "altLabel": [
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    },
    {
      "@value": "7-Amino-3-methyl-Δ3-cephem-4-carboxylic acid",
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    },
    {
      "@value": "7-amino-3-methylceph-3-em-4-carboxylic acid",
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    },
    {
      "@value": "7-Amino-3-methylcephalosporanic acid",
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      }
    },
    {
      "@value": "7-Aminodeacetoxycephalexanic acid",
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    },
    {
      "@value": "7-aminodeacetoxycephalosporanic acid",
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    },
    {
      "@value": "7-Aminodesacetoxycephalosporanic acid",
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "7-β-Amino-3-methyl-3-cephem-4-carboxylic acid",
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      "@lang": "en",
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    },
    {
      "@value": "7beta-amino-3-methyl-3-cephem-4-carboxylic acid",
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    {
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    {
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "7beta-aminodeacetoxycephalosporanic acid",
      "@language": "en",
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      "provenance": {
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    },
    {
      "@value": "7β-Amino-3-methylceph-3-em-4-carboxylic acid",
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    },
    {
      "@value": "Deacetoxycephalosporanic acid",
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  ],
  "properties": {
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