| Revision as of 05:31, 17 February 2012 editBeetstra (talk | contribs)Edit filter managers, Administrators172,031 edits Saving copy of the {{chembox}} taken from revid 437766225 of page Alpha-Ketoisocaproic_acid for the Chem/Drugbox validation project (updated: '').← Previous edit |
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{{ambox | text = This page contains a copy of the infobox ({{tl|chembox}}) taken from revid of page ] with values updated to verified values.}} |
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{{ambox | text = This page contains a copy of the infobox ({{tl|drugbox}}) taken from revid of page ] with values updated to verified values.}} |
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{{Chembox |
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{{drugbox |
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| verifiedrevid = 411952246 |
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| verifiedrevid = 477001424 |
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| IUPAC_name = 2-Oxo-<small>L</small>-threo-hexono-1,4-lactone-2,3-enediol<br />''or''<br />(''R'')-3,4-dihydroxy-5-((''S'')- 1,2-dihydroxyethyl)furan-2(5''H'')-one |
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| Name = α-Ketoisocaproic acid |
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| image = L-Ascorbic_acid.svg |
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| ImageFile = Alpha-ketoisocaproic acid.png |
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| width = 200px |
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| ImageFile_Ref = {{chemboximage|correct|??}} |
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| image2 = Ascorbic-acid-from-xtal-1997-3D-balls.png |
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| ImageSize = 244 |
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| width2 = 200px |
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| ImageName = Skeletal formula of ''alpha''-ketoisocaproic acid |
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| IUPACName = 4-Methyl-2-oxopentanoic acid |
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<!--Clinical data--> |
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| SystematicName = 4-Methyl-2-oxopentanoic acid<ref>http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=70</ref> |
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| Drugs.com = {{drugs.com|MTM|vitamin_c}} |
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| OtherNames = 4-Methyl-2-oxovaleric acid |
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| licence_EU = <!-- EMEA requires brand name --> |
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| Section1 = {{Chembox Identifiers |
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| licence_US = <!-- FDA may use generic name --> |
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| CASNo = 816-66-0 |
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| pregnancy_AU = <!-- A / B1 / B2 / B3 / C / D / X --> |
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| CASNo_Ref = {{cascite|correct|CAS}} |
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| pregnancy_US = <!-- A / B / C / D / X --> |
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| PubChem = 70 |
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| pregnancy_category = A |
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| PubChem_Ref = {{Pubchemcite|correct|PubChem}} |
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| legal_AU = <!-- Unscheduled / S2 / S3 / S4 / S5 / S6 / S7 / S8 / S9 --> |
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| ChemSpiderID = 69 |
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| legal_CA = <!-- / Schedule I, II, III, IV, V, VI, VII, VIII --> |
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| ChemSpiderID_Ref = {{chemspidercite|correct|chemspider}} |
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| legal_UK = <!-- GSL / P / POM / CD / Class A, B, C --> |
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| EINECS = 212-435-5 |
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| legal_US = <!-- OTC / Rx-only / Schedule I, II, III, IV, V --> |
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| UNNumber = 3265 |
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| legal_status = general public availability |
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| DrugBank = DB03229 |
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| routes_of_administration = oral |
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| KEGG = C00233 |
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| KEGG_Ref = {{keggcite|correct|kegg}} |
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<!--Pharmacokinetic data--> |
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| MeSHName = Alpha-ketoisocaproic+acid |
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| bioavailability = rapid & complete |
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| ChEBI = 48430 |
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| protein_bound = negligible |
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| ChEMBL = 445647 |
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| elimination_half-life = varies according to plasma concentration <!-- can be 30 min to weeks, depending on body stores --> |
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| ChEMBL_Ref = {{ebicite|correct|EBI}} |
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| Beilstein = 1701823 |
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| excretion = renal |
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| 3DMet = B00066 |
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<!--Identifiers--> |
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| SMILES = CC(C)CC(=O)C(O)=O |
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| CASNo_Ref = {{cascite|correct|CAS}} |
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| SMILES1 = O=C(C(=O)O)CC(C)C |
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| CAS_number_Ref = {{cascite|correct|??}} |
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| StdInChI = 1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9) |
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| CAS_number = 50-81-7 |
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| StdInChI_Ref = {{stdinchicite|correct|chemspider}} |
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| ATC_prefix = A |
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| InChI = 1/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9) |
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| ATC_suffix = 11G |
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| StdInChIKey = BKAJNAXTPSGJCU-UHFFFAOYSA-N |
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| StdInChIKey_Ref = {{stdinchicite|correct|chemspider}} |
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| ChEBI_Ref = {{ebicite|correct|EBI}} |
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| ChEBI = 29073 |
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| InChIKey = BKAJNAXTPSGJCU-UHFFFAOYAG |
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| PubChem = 5785 |
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}} |
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| DrugBank_Ref = {{drugbankcite|correct|drugbank}} |
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| Section2 = {{Chembox Properties |
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| C = 6 |
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| DrugBank = DB00126 |
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| ChemSpiderID_Ref = {{chemspidercite|correct|chemspider}} |
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| H = 10 |
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| ChemSpiderID = 10189562 |
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| O = 3 |
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| NIAID_ChemDB = 002072 |
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| ExactMass = 130.062994186 g mol<sup>-1</sup> |
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| UNII_Ref = {{fdacite|correct|FDA}} |
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| Density = 1.055 g cm<sup>-3</sup> (at 20 °C) |
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| UNII = PQ6CK8PD0R |
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| MeltingPtCL = 8 |
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| KEGG_Ref = {{keggcite|correct|kegg}} |
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| MeltingPtCH = 10 |
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| BoilingPtC = 85 |
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| KEGG = D00018 |
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| ChEMBL_Ref = {{ebicite|correct|EBI}} |
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| Boiling_notes = at 13 mmHg |
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| LogP = 0.133 |
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| ChEMBL = 196 |
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| pKa = 2.651 |
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<!--Chemical data--> |
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| pKb = 11.346 |
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| chemical_formula = |
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}} |
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| C=6 | H=7 | O=6 |
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| Section3 = {{Chembox Hazards |
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| molecular_weight = 176.12 g/] |
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| EUClass = {{Hazchem C}} |
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| smiles = C((1C(=C(C(=O)O1)O)O)O)O |
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| RPhrases = {{R34}} |
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| InChI = 1/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1 |
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| SPhrases = {{S26}}, {{S36/37/39}}, {{S45}} |
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| StdInChI_Ref = {{stdinchicite|correct|chemspider}} |
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}} |
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| StdInChI = 1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1 |
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| StdInChIKey_Ref = {{stdinchicite|correct|chemspider}} |
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| StdInChIKey = CIWBSHSKHKDKBQ-JLAZNSOCSA-N |
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| synonyms = <small>L</small>-ascorbic acid |
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| density = 1.694 |
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| melting_point = 190 |
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| boiling_point = 553 |
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}} |
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}} |
