Spectinomycin
fo-e455553419229c67
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
This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.
Alternative labels
15- (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
- (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
- 4H-Pyrano[2,3-b][1,4]benzodioxin-4-one, decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-
- 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)-
- 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)]-
- Actinospectacin
- Antibiotic 2233wp
- espectinomicina
- MeSH ID: D000198
- Spectacin
- Spectam
- spectinomycine
- spectinomycinum
- Togamycin
- Trobicin
Properties
| Property | Value |
|---|---|
| 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
42Where 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)
Full record
Flow object JSON
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