Consensus flow list

6-Aminopenicillanic acid

fo-d89808a3b9d71aa0

Identity

Type
NeutralMolecule
CAS
551-16-6
EC
208-993-4
Origin
EF 3.1 hybrid_name_cas_v1
Changes
58 across every transformer

Structure

Structure diagram for 6-Aminopenicillanic acid

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

Alternative labels

17

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string NGHVIOIJCVXTGV-ALEPSDHESA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13), InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1
Isomeric SMILES string chemrof:isomeric_smiles_string CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(=O)O
IUPAC name chemrof:IUPAC_name (2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, (2S,5R,6R)-6-amino-7-keto-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, (2S,5R,6R)-6-azanyl-3,3-dimethyl-7-oxidanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Molecular formula chemrof:molecular_formula C8H12N2O3S
Molecular mass chemrof:molecular_mass 216.262
Monoisotopic mass chemrof:monoisotopic_mass 216.05686, 216.056863
SMILES string chemrof:smiles_string CC1(C)SC2C(N)C(=O)N2C1C(=O)O

Known URLs

33

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:959078 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=551-16-6 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16705 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.008.177 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID7046097 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1236749 enrich_references.pubchem_identifier_url
gmelin gmelin:1876702 enrich_references.chebi_xrefs
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/QR0C4R7XVN enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0060618 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J14.224G enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C02954 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C02954 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=50605 enrich_references.pubchem_identifier_url
patent patent:US2941995 enrich_references.chebi_xrefs
pdb-ccd pdb-ccd:X1E enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/11082 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/12569987 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/1384868 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/14687482 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/1701026 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/20970923 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21614893 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24293403 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24389703 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24631718 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/25057428 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/26852849 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/26986755 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/6166603 enrich_references.chebi_xrefs
reaxys reaxys:15080 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q106345604 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q2823234 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/6-APA enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
c5699c2a-a1f9-4aa4-82f9-a256689379bf Environmental → Air → Aircraft cruise height EF 3.1 kg 4
6c59722d-e16a-4639-9698-c4cbfcebbad7 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
2f3aeaf5-c467-4681-9ae8-93a241c3fd52 Environmental → Air → Indoor EF 3.1 kg 4
1a9af560-64bf-47db-8829-165d7e9c977f Environmental → Air → Long-term EF 3.1 kg 0
3b896f70-268d-41d9-99fd-95d88dff930b Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
07b563ec-273d-4310-8600-714309d80d14 Environmental → Air → Unknown EF 3.1 kg 4
23f027d0-0327-4b0e-9067-e84fe8374549 Environmental → Ground → Agricultural EF 3.1 kg 4
a3498260-77cc-4b7f-92b0-76360d503ef4 Environmental → Ground → Non-agricultural EF 3.1 kg 4
5efc5f3d-2f3e-4b59-8bee-712eb23bdbf7 Environmental → Ground → Unknown EF 3.1 kg 4
c4b5ee49-9d5b-417d-b1e1-08aab7e71fc6 Environmental → Water → Long-term EF 3.1 kg 0
f1a69e83-36c9-4cf4-bb00-b93f01e514bd Environmental → Water → Ocean EF 3.1 kg 4
76ee78d1-c2a1-46c1-9010-c7978707ba77 Environmental → Water → Surface water EF 3.1 kg 4
5aadb9a3-9576-4776-9a6e-1fb9d13fd41c Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (58 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-d89808a3b9d71aa0",
  "prefLabel": [
    {
      "@value": "6-Aminopenicillanic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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          "CAS:551-16-6",
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "Common Chemistry / ChEBI primary name agreement"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "(+)-6-aminopenicillanic acid",
      "@language": "en",
      "@lang": "en",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "(2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",
      "@language": "en",
      "@lang": "en",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-amino-3,3-dimethyl-7-oxo-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-amino-3,3-dimethyl-7-oxo-, (2S,5R,6R)-",
      "@language": "en",
      "@lang": "en",
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          "https://commonchemistry.cas.org/detail?cas_rn=551-16-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-amino-3,3-dimethyl-7-oxo-, [2S-(2α,5α,6β)]-",
      "@language": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "6-amino-2,2-dimethylpenam-3alpha-carboxylic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic Acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        "prov:wasDerivedFrom": "original name retained as altLabel"
      }
    },
    {
      "@value": "6-Aminopenicillamine acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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      }
    },
    {
      "@value": "6-Aminopenicillanate",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "6-APA",
      "@language": "en",
      "@lang": "en",
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        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "6-Aps",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "6beta-aminopenicillanic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "6β-Aminopenicillanic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Aminopenicillanic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_16705"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Penicin",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Penin",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "http://purl.obolibrary.org/obo/CHEBI_16705"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Phenacyl 6-aminopenicillinate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    }
  ],
  "properties": {
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      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C8H12N2O3S"
      ],
      "attested_by": {
        "C8H12N2O3S": [
          "enrich_references.chebi_semantic",
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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        },
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    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "@value": [
        "CC1(C)SC2C(N)C(=O)N2C1C(=O)O"
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      },
      "rdfs:label": "SMILES",
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    "https://w3id.org/chemrof/inchi2d_string": {
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        "InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)": [
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      },
      "rdfs:label": "InChI",
      "provenance": [
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      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "NGHVIOIJCVXTGV-ALEPSDHESA-N"
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      },
      "rdfs:label": "InChIKey",
      "provenance": [
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      ]
    },
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