Consensus flow list

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

Structure diagram for (6r,7r)-3-[(acetyloxy)methyl)]-7-amino-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

19

Properties

PropertyValue
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

21

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
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)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-974cb0b51538fa83",
  "prefLabel": [
    {
      "@value": "(6r,7r)-3-[(acetyloxy)methyl)]-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "(6R,7R)-3-(acetoxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",
      "@language": "en",
      "@lang": "en",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "(6R,7R)-3-[(Acetyloxy)methyl]-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",
      "@language": "en",
      "@lang": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "(7R)-7-Aminocephalosporanate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "(7R)-7-Aminocephalosporanic acid",
      "@language": "en",
      "@lang": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3-(Acetoxymethyl)-7-aminocephem-4-carboxylic acid",
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      }
    },
    {
      "@value": "3-Acetoxymethyl-7-aminoceph-3-em-4-carboxylic acid",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3-acetoxymethyl-7beta-amino-3,4-didehydrocepham-4-carboxylic acid",
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      "@lang": "en",
      "provenance": {
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      }
    },
    {
      "@value": "3-Acetoxymethyl-7β-aminoceph-3-em-4-carboxylic acid",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-7-amino-8-oxo-, (6R,7R)-",
      "@language": "en",
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      }
    },
    {
      "@value": "5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-7-amino-8-oxo-, (6R-trans)-",
      "@language": "en",
      "@lang": "en",
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      }
    },
    {
      "@value": "5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-3-(hydroxymethyl)-8-oxo-, acetate (ester)",
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      }
    },
    {
      "@value": "7-ACA",
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      }
    },
    {
      "@value": "7-ACS",
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        ],
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      }
    },
    {
      "@value": "7-Amino-3-acetoxymethyl-3-cephem-4-carboxylic acid",
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      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "7-Amino-3-acetoxymethyl-Δ3-cephem-4-carboxylic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "7-Aminocephalosporanic acid",
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      "provenance": {
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      }
    },
    {
      "@value": "7-Aminocephalosporinic acid",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "7β-Amino-3-acetoxymethylcephemcarboxylic acid",
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    },
    {
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  ],
  "properties": {
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      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C10H12N2O5S"
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      },
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    "https://w3id.org/chemrof/inchi2d_string": {
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      "rdfs:label": "InChI",
      "@value": [
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      "attested_by": {
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      },
      "rdfs:label": "InChIKey",
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    },
    "https://w3id.org/chemrof/molecular_mass": {
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      ],
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      "rdfs:label": "Molecular mass",
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