Consensus flow list

Identity

Type
Neutral molecule
CAS
1695-77-8
EC
216-911-3
Origin
EF 3.1 hybrid_name_cas_v1
Changes
58 across every transformer

Structure

Structure diagram for Spectinomycin

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

Alternative labels

15

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string UNFWWIHTNXNPBV-WXKVUWSESA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1
Isomeric SMILES string chemrof:isomeric_smiles_string CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O
IUPAC name chemrof:IUPAC_name (2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)decahydro-4H-pyrano[2,3-b][1,4]benzodioxin-4-one
Molecular formula chemrof:molecular_formula C14H24N2O7
Molecular mass chemrof:molecular_mass 332.353
Monoisotopic mass chemrof:monoisotopic_mass 332.15835, 332.158351
SMILES string chemrof:smiles_string CNC1C(O)C(NC)C2OC3(O)C(=O)CC(C)OC3OC2C1O

Known URLs

42

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=1695-77-8 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:9215 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.015.374 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.124.490 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID9023592 enrich_references.pubchem_identifier_url
DrugBank https://go.drugbank.com/drugs/DB00919 enrich_references.chebi_xrefs
drugbank.ca https://www.drugbank.ca/drugs/DB00919 enrich_references.pubchem_identifier_url
drugcentral drugcentral:2468 enrich_references.chebi_xrefs
drugcentral.org https://drugcentral.org/drugcard/2468 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1167 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/93AKI1U6QF enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0015055 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J7.562K enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C02078 enrich_references.chebi_xrefs
KEGG https://www.genome.jp/entry/D08526 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C02078 enrich_references.pubchem_identifier_url
kegg.jp https://www.kegg.jp/entry/D08526 enrich_references.pubchem_identifier_url
lincs.smallmolecule lincs.smallmolecule:LSM-5298 enrich_references.chebi_xrefs
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=43186 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C61951 enrich_references.pubchem_identifier_url
patent patent:US4203903 enrich_references.chebi_xrefs
patent patent:WO2005041984 enrich_references.chebi_xrefs
pdb-ccd pdb-ccd:SCM enrich_references.chebi_xrefs
pharmgkb.org https://www.pharmgkb.org/chemical/PA164781342 enrich_references.pubchem_identifier_url
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL1167 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/15541 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=008371 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=519663 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=519664 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=519665 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=519666 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=519667 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/23183436 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23847609 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24020122 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24402501 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24503209 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/30033166 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/32116136 enrich_references.chebi_xrefs
reaxys reaxys:2171701 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q416154 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Spectinomycin enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
afa8efc7-a8cc-4f83-9b28-3edf4fe2bf4c Environmental → Air → Aircraft cruise height EF 3.1 kg 2
e93a8283-ff34-4b92-9376-927d12b61b6c Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
5cd3fb67-e6ad-4780-9962-d0cb3bacfda6 Environmental → Air → Indoor EF 3.1 kg 2
cf0bf1dc-8cdc-4e01-b24a-f27f028368ea Environmental → Air → Long-term EF 3.1 kg 0
e8fa94c0-ccc7-4442-bf16-60346fd10fda Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
09a05901-7336-46a5-8fcb-6628de25e400 Environmental → Air → Unknown EF 3.1 kg 2
0d42d6e6-cfdd-4b91-87b0-e026438c65a7 Environmental → Ground → Agricultural EF 3.1 kg 2
4c6e3f5a-2ceb-4cbf-aa29-9bb47e4cab3f Environmental → Ground → Non-agricultural EF 3.1 kg 2
96b6d02d-f6a0-476a-a686-25b6fff519d2 Environmental → Ground → Unknown EF 3.1 kg 2
05fb66a2-00d9-4932-890e-7754008929d9 Environmental → Water → Long-term EF 3.1 kg 0
b145cbde-1009-4f2d-9470-adb1cd94e9e5 Environmental → Water → Ocean EF 3.1 kg 2
27c688c3-672e-47ab-8351-3adf72df32e5 Environmental → Water → Surface water EF 3.1 kg 2
8c0362fa-22d7-4ca6-9c0f-76533274e7f2 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (58 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-e455553419229c67",
  "prefLabel": [
    {
      "@value": "Spectinomycin",
      "@language": "en",
      "@lang": "en",
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        "prov:wasDerivedFrom": "legacy name field"
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  ],
  "altLabel": [
    {
      "@value": "(2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)decahydro-4H-pyrano[2,3-b][1,4]benzodioxin-4-one",
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    },
    {
      "@value": "(2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-Decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-4H-pyrano[2,3-b][1,4]benzodioxin-4-one",
      "@language": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "4H-Pyrano[2,3-b][1,4]benzodioxin-4-one, decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-",
      "@language": "en",
      "@lang": "en",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
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    },
    {
      "@value": "4H-Pyrano[2,3-b][1,4]benzodioxin-4-one, decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-, (2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-",
      "@language": "en",
      "@lang": "en",
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    },
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      "@value": "4H-Pyrano[2,3-b][1,4]benzodioxin-4-one, decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-, [2R-(2α,4aβ,5aβ,6β,7β,8β,9α,9aα,10aβ)]-",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
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    },
    {
      "@value": "Actinospectacin",
      "@language": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Antibiotic 2233wp",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "espectinomicina",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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        "prov:wasDerivedFrom": "chebi synonym match"
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    },
    {
      "@value": "MeSH ID: D000198",
      "@language": "en",
      "@lang": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Spectacin",
      "@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": "Spectam",
      "@language": "en",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "spectinomycine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "spectinomycinum",
      "@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_9215"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Togamycin",
      "@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": "Trobicin",
      "@language": "en",
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      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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      "rdfs:label": "Molecular formula",
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    {
      "@value": "A pyranobenzodioxin and antibiotic that is active against gram-negative bacteria and used (as its dihydrochloride pentahydrate) to treat gonorrhea. It is produced by the bacterium Streptomyces spectabilis.",
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  ],
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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