Ampicillin Trihydrate
fo-8161a3ef310c8fdf
Identity
- Type
- Molecular complex
- CAS
- 7177-48-2
- EC
- —
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 57 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
11- (2S,5R,6R)-6-{[(2R)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid trihydrate
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-(2-amino-2-phenylacetamido)-3,3-dimethyl-7-oxo-, trihydrate, D-(-)-
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[(aminophenylacetyl)amino]-3,3-dimethyl-7-oxo-, trihydrate, [2S-[2α,5α,6β(S*)]]-
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-, hydrate (1:3), (2S,5R,6R)-
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[(2R)-aminophenylacetyl]amino]-3,3-dimethyl-7-oxo-, trihydrate, (2S,5R,6R)-
- 6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylic acid trihydrate
- [D-(-)-α-Aminobenzyl]penicillin trihydrate
- aminobenzylpenicillin trihydrate
- Polycillin
- Principen
- α-Aminobenzylpenicillin trihydrate
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | RXDALBZNGVATNY-CWLIKTDRSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C16H19N3O4S.3H2O/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8;;;/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);3*1H2/t9-,10-,11+,14-;;;/m1.../s1 |
| Isomeric SMILES string chemrof:isomeric_smiles_string | CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O.O.O.O |
| IUPAC name chemrof:IUPAC_name | (2S,5R,6R)-6-{[(2R)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid trihydrate |
| Molecular formula chemrof:molecular_formula | C16H19N3O4S.3H2O, C16H25N3O7S |
| Molecular mass chemrof:molecular_mass | 403.457 |
| Monoisotopic mass chemrof:monoisotopic_mass | 403.14132, 403.141321 |
| SMILES string chemrof:smiles_string | CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)O.O.O.O |
Known URLs
14Where 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:5399534 | enrich_references.chebi_xrefs |
| CAS Common Chemistry | https://commonchemistry.cas.org/detail?cas_rn=7177-48-2 | enrich_references.chebi_xrefs |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:31209 | enrich_references.chebi_id_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.130.051 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID9020083 | enrich_references.pubchem_identifier_url |
| DrugBank | https://go.drugbank.com/drugs/DB00415 | enrich_references.chebi_xrefs |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL453388 | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/HXQ6A1N7R6 | enrich_references.pubchem_identifier_url |
| KEGG | https://www.genome.jp/entry/D01251 | enrich_references.chebi_xrefs |
| kegg.jp | https://www.kegg.jp/entry/D01251 | enrich_references.pubchem_identifier_url |
| ncithesaurus.nci.nih.gov | https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C47960 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/23565 | enrich_references.pubchem_compound |
| rxnav.nlm.nih.gov | https://rxnav.nlm.nih.gov/id/rxnorm/203115 | enrich_references.pubchem_identifier_url |
| wikidata.org | https://www.wikidata.org/wiki/Q27114210 | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| c0afa28b-9ede-4c9c-a25d-ed142f16c234 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 0 |
| 6ff243a4-708a-45f6-b021-32ad96b47538 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 0 |
| 92bdf53f-b854-4699-9fb7-d2a7bb7fb9ed | Environmental → Air → Indoor | EF 3.1 | kg | 0 |
| 3d33570f-69f7-4e55-a8f0-422a5c126a77 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 049a22b7-aecd-4e70-9c70-bd108c5d03ab | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 0 |
| 53a9529e-f550-417a-823d-af3e44af6696 | Environmental → Air → Unknown | EF 3.1 | kg | 0 |
| 9f21242f-af33-4248-b0ff-53976fe57e05 | Environmental → Ground → Agricultural | EF 3.1 | kg | 0 |
| 7f2696ad-67ea-47a7-9dca-18fb87e2130b | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 0 |
| eb3ad524-7c6c-435d-8eff-c8fb22994281 | Environmental → Ground → Unknown | EF 3.1 | kg | 0 |
| 74ad8fe9-76c6-4094-a591-9ba4cbd59eea | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| e62b610b-13c8-417d-8b68-ba8f630c142a | Environmental → Water → Ocean | EF 3.1 | kg | 0 |
| 8bbbdc63-4e20-4c70-a911-ceecbb4f0d0b | Environmental → Water → Surface water | EF 3.1 | kg | 0 |
| 3e1bd4a6-2fdd-4358-a23d-945b8bcd5c4f | Environmental → Water → Unknown | EF 3.1 | kg | 0 |
History
Everything that changed this substance (57 changes)
Full record
Flow object JSON
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