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Revision as of 16:24, 9 January 2012 editBeetstra (talk | contribs)Edit filter managers, Administrators172,031 edits Saving copy of the {{chembox}} taken from revid 469888543 of page CHAPS_detergent for the Chem/Drugbox validation project (updated: 'StdInChI', 'StdInChIKey').← Previous edit Latest revision as of 14:25, 29 January 2022 edit undo119.246.116.98 (talk)No edit summary 
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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.}} {{ambox | text = This page contains a copy of the infobox ({{tl|drugbox}}) taken from revid of page ] with values updated to verified values.}}
{{Chembox {{drugbox
| verifiedrevid = 477001424
| Verifiedfields = changed
| 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
| verifiedrevid = 459989405
| image = L-Ascorbic_acid.svg
| ImageFile = CHAPS.png
| width = 200px
| ImageName = Structural formula of CHAPS detergent
| image2 = Ascorbic-acid-from-xtal-1997-3D-balls.png
| PIN = 3--1-<br />
| width2 = 200px
propanesulfonate

| SystematicName = 3-{Dimethyl[3-(4-{5,9,16-trihydroxy-2,15-<br />
<!--Clinical data-->
dimethyltetracyclo<br />
| Drugs.com = {{drugs.com|MTM|vitamin_c}}
heptadecan-14-yl}pentanamido)propyl]<br />
| licence_EU = <!-- EMEA requires brand name -->
azaniumyl}propane-1-sulfonate
| licence_US = <!-- FDA may use generic name -->
| OtherNames = 3-{Dimethyl[3-(4-{5,9,16-trihydroxy-2,15-<br />
| pregnancy_AU = <!-- A / B1 / B2 / B3 / C / D / X -->
dimethyltetracyclo<br />
| pregnancy_US = <!-- A / B / C / D / X -->
heptadecan-14-yl}pentanamido)propyl]aminio}<br />
| pregnancy_category = A
propane-1-sulfonate
| legal_AU = <!-- Unscheduled / S2 / S3 / S4 / S5 / S6 / S7 / S8 / S9 -->
| Section1 = {{Chembox Identifiers
| legal_CA = <!-- / Schedule I, II, III, IV, V, VI, VII, VIII -->
| Abbreviations = CHAPS
| legal_UK = <!-- GSL / P / POM / CD / Class A, B, C -->
| InChI = 1/C32H58N2O7S/c1-21(8-11-29(38)33-14-6-15-34(4,5)16-7-17-42(39,40)41)24-9-10-25-30-26(20-28(37)32(24,25)3)31(2)13-12-23(35)18-22(31)19-27(30)36/h21-28,30,35-37H,6-20H2,1-5H3,(H-,33,38,39,40,41)/t21-,22+,23-,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1
| legal_US = <!-- OTC / Rx-only / Schedule I, II, III, IV, V -->
| InChIKey = UMCMPZBLKLEWAF-BCTGSCMUBQ
| legal_status = general public availability
| SMILES1 = S(=O)(=O)CCC(C)(C)CCCNC(=O)CC(C)4CC32(1((C(O)CC1)C2O)C)C(O)34C
| routes_of_administration = oral
| InChI1 = 1S/C32H58N2O7S/c1-21(8-11-29(38)33-14-6-15-34(4,5)16-7-17-42(39,40)41)24-9-10-25-30-26(20-28(37)32(24,25)3)31(2)13-12-23(35)18-22(31)19-27(30)36/h21-28,30,35-37H,6-20H2,1-5H3,(H-,33,38,39,40,41)/t21-,22+,23-,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1

| InChIKey1 = UMCMPZBLKLEWAF-BCTGSCMUSA-N
<!--Pharmacokinetic data-->
| CASNo = 75621-03-3
| bioavailability = rapid & complete
| CASNo_Ref = {{cascite|correct|CAS}}
| protein_bound = negligible
| ChEMBL_Ref = {{ebicite|correct|EBI}}
| elimination_half-life = varies according to plasma concentration <!-- can be 30 min to weeks, depending on body stores -->
| ChEMBL = 450950
| PubChem = 107670 | excretion = renal

| PubChem_Ref = {{Pubchemcite}}
<!--Identifiers-->
| PubChem1 = 24883538
| CASNo_Ref = {{cascite|correct|CAS}}
| PubChem1_Comment = (),(5''R'',7''S'',<br />
| CAS_number_Ref = {{cascite|correct|??}}
16''S'')
| CAS_number = 50-81-7
| PubChem1_Ref = {{Pubchemcite}}
| PubChem2 = 10371606 | ATC_prefix = A
| ATC_suffix = 11G
| PubChem2_Comment = (),(1''S'',5''R'',11''S'',<br />
| ChEBI_Ref = {{ebicite|correct|EBI}}
16''S'')
| ChEBI = 29073
| PubChem2_Ref = {{Pubchemcite}}
| PubChem3 = 25244640 | PubChem = 5785
| DrugBank_Ref = {{drugbankcite|correct|drugbank}}
| PubChem3_Comment = (4''R''),(2''S'',5''R'',7''S'',<br />
| DrugBank = DB00126
15''R'',16''S'')
| ChemSpiderID_Ref = {{chemspidercite|correct|chemspider}}
| PubChem3_Ref = {{Pubchemcite}}
| ChemSpiderID = 10189562
| PubChem4 = 18397788
| NIAID_ChemDB = 002072
| PubChem4_Comment = (4''R''),(2''S'',5''R'',<br />
| UNII_Ref = {{fdacite|correct|FDA}}
14''R'',15''R'',16''S'')
| UNII = PQ6CK8PD0R
| PubChem4_Ref = {{Pubchemcite}}
| KEGG_Ref = {{keggcite|correct|kegg}}
| PubChem5 = 9895216
| KEGG = D00018
| PubChem5_Comment = (4''S''),<br />
| ChEMBL_Ref = {{ebicite|correct|EBI}}
(2''S'',5''R'',14''R'',15''S'',16''S'')
| ChEMBL = 196
| PubChem5_Ref = {{Pubchemcite}}

| ChemSpiderID = 96843
<!--Chemical data-->
| ChemSpiderID_Ref = {{chemspidercite|correct|chemspider}}
| chemical_formula =
| KEGG_Ref = {{keggcite|correct|kegg}}
| KEGG = C11321 | C=6 | H=7 | O=6
| molecular_weight = 176.12 g/]
| MeSHName = 3-((3-Cholamidopropyl)dimethylammonium)-1-propanesulfonate
| SMILES = CC(CCC(=O)NCCC(C)(C)CCCS()(=O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C | smiles = C((1C(=C(C(=O)O1)O)O)O)O
| 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
| StdInChI_Ref = {{stdinchicite|changed|chemspider}}
| StdInChI_Ref = {{stdinchicite|correct|chemspider}}
| StdInChI = 1S/C32H58N2O7S/c1-21(8-11-29(38)33-14-6-15-34(4,5)16-7-17-42(39,40)41)24-9-10-25-30-26(20-28(37)32(24,25)3)31(2)13-12-23(35)18-22(31)19-27(30)36/h21-28,30,35-37H,6-20H2,1-5H3,(H-,33,38,39,40,41)/t21-,22+,23-,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1
| 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
| StdInChIKey_Ref = {{stdinchicite|changed|chemspider}}
| StdInChIKey_Ref = {{stdinchicite|correct|chemspider}}
| StdInChIKey = UMCMPZBLKLEWAF-BCTGSCMUSA-N
| StdInChIKey = CIWBSHSKHKDKBQ-JLAZNSOCSA-N
}}
| synonyms = <small>L</small>-ascorbic acid
| Section2 = {{Chembox Properties
| density = 1.694
| C=32|H=58|N=2|O=7|S=1
| melting_point = 190
| LogP = -4.32 (predicted)}}
| boiling_point = 553
}} }}

Latest revision as of 14:25, 29 January 2022

This page contains a copy of the infobox ({{drugbox}}) taken from revid 477243833 of page Vitamin_C with values updated to verified values.
WikiProject Chemicals/Chembox validation/VerifiedDataSandbox
Clinical data
Other namesL-ascorbic acid
AHFS/Drugs.comMultum Consumer Information
Pregnancy
category
  • A
Routes of
administration		oral
ATC code
Legal status
Legal status
  • general public availability
Pharmacokinetic data
Bioavailabilityrapid & complete
Protein bindingnegligible
Elimination half-lifevaries according to plasma concentration
Excretionrenal
Identifiers
IUPAC name
  • 2-Oxo-L-threo-hexono-1,4-lactone-2,3-enediol
    or
    (R)-3,4-dihydroxy-5-((S)- 1,2-dihydroxyethyl)furan-2(5H)-one
CAS Number
PubChem CID
DrugBank
ChemSpider
UNII
KEGG
ChEBI
ChEMBL
NIAID ChemDB
Chemical and physical data
FormulaC6H7O6
Molar mass176.12 g/mole g·mol
3D model (JSmol)
Density1.694 g/cm
Melting point190 °C (374 °F)
Boiling point553 °C (1,027 °F)
SMILES
  • C((1C(=C(C(=O)O1)O)O)O)O
InChI
  • InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1
  • Key:CIWBSHSKHKDKBQ-JLAZNSOCSA-N
  (verify)