Misplaced Pages:WikiProject Chemicals/Chembox validation/VerifiedDataSandbox: Difference between revisions

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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		Revision as of 16:24, 9 January 2012 edit undoBeetstra (talk \| contribs)Edit filter managers, Administrators172,031 edits Saving copy of the {{chembox}} taken from revid 469941559 of page Cyclic_adenosine_monophosphate for the Chem/Drugbox validation project (updated: '').Next 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.}}		{{ambox \| text = This page contains a copy of the infobox ({{tl\|chembox}}) taken from revid of page ] with values updated to verified values.}}
	{{~~Chembox~~		{{chembox
		⚫	\| verifiedrevid = 443545451
	\| Verifiedfields = changed
			\| ImageFileL1 = Cyclic-adenosine-monophosphate-2D-skeletal.png
⚫	\| verifiedrevid = ~~459989405~~
			\| ImageSizeL1 = 150 px
	\| ImageFile = CHAPS.png
			\| ImageFileR1 = Cyclic-adenosine-monophosphate-3D-balls.png
	\| ImageName = Structural formula of CHAPS detergent
			\| ImageSizeR1 = 150 px
	\| PIN = 3--1-<br />
			\| IUPACName =
	propanesulfonate
			\| OtherNames =
	\| SystematicName = 3-{Dimethyl[3-(4-{5,9,16-trihydroxy-2,15-<br />
	dimethyltetracyclo<br />
	heptadecan-14-yl}pentanamido)propyl]<br />
	azaniumyl}propane-1-sulfonate
	\| OtherNames = 3-{Dimethyl[3-(4-{5,9,16-trihydroxy-2,15-<br />
	dimethyltetracyclo<br />
	heptadecan-14-yl}pentanamido)propyl]aminio}<br />
	propane-1-sulfonate
	\| Section1 = {{Chembox Identifiers		\| Section1 = {{Chembox Identifiers
	\| Abbreviations = CHAPS
	\| 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
	\| InChIKey = UMCMPZBLKLEWAF-BCTGSCMUBQ
	\| SMILES1 = S(=O)(=O)CCC(C)(C)CCCNC(=O)CC(C)4CC32(1((C(O)CC1)C2O)C)C(O)34C
	\| 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
⚫	\| CASNo = ~~75621~~-03-3
⚫	\| CASNo_Ref = {{cascite\|correct\|CAS}}
⚫	\| ChEMBL_Ref = {{ebicite\|correct\|EBI}}
⚫	\| ChEMBL = ~~450950~~
⚫	\| PubChem = ~~107670~~
	\| PubChem_Ref = {{Pubchemcite}}
	\| PubChem1 = 24883538
	\| PubChem1_Comment = (),(5''R'',7''S'',<br />
	16''S'')
	\| PubChem1_Ref = {{Pubchemcite}}
	\| PubChem2 = 10371606
	\| PubChem2_Comment = (),(1''S'',5''R'',11''S'',<br />
	16''S'')
	\| PubChem2_Ref = {{Pubchemcite}}
	\| PubChem3 = 25244640
	\| PubChem3_Comment = (4''R''),(2''S'',5''R'',7''S'',<br />
	15''R'',16''S'')
	\| PubChem3_Ref = {{Pubchemcite}}
	\| PubChem4 = 18397788
	\| PubChem4_Comment = (4''R''),(2''S'',5''R'',<br />
	14''R'',15''R'',16''S'')
	\| PubChem4_Ref = {{Pubchemcite}}
	\| PubChem5 = 9895216
	\| PubChem5_Comment = (4''S''),<br />
	(2''S'',5''R'',14''R'',15''S'',16''S'')
	\| PubChem5_Ref = {{Pubchemcite}}
⚫	\| ChemSpiderID = ~~96843~~
	\| ChemSpiderID_Ref = {{chemspidercite\|correct\|chemspider}}		\| ChemSpiderID_Ref = {{chemspidercite\|correct\|chemspider}}
		⚫	\| ChemSpiderID = 5851
⚫	\| KEGG_Ref = {{keggcite\|correct\|kegg}}
		⚫	\| ChEMBL_Ref = {{ebicite\|correct\|EBI}}
⚫	\| KEGG = ~~C11321~~
		⚫	\| ChEMBL = 316966
	\| MeSHName = 3-((3-Cholamidopropyl)dimethylammonium)-1-propanesulfonate
			\| UNII_Ref = {{fdacite\|correct\|FDA}}
	\| SMILES = CC(CCC(=O)NCCC(C)(C)CCCS()(=O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C
			\| UNII = E0399OZS9N
⚫	\| StdInChI_Ref = {{stdinchicite\|~~changed~~\|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		\| InChI = 1/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
			\| InChIKey = IVOMOUWHDPKRLL-KQYNXXCUBU
⚫	\| StdInChIKey_Ref = {{stdinchicite\|~~changed~~\|chemspider}}
		⚫	\| StdInChI_Ref = {{stdinchicite\|correct\|chemspider}}
⚫	\| StdInChIKey = ~~UMCMPZBLKLEWAF~~-~~BCTGSCMUSA~~-N
			\| StdInChI = 1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
⚫	}}
		⚫	\| StdInChIKey_Ref = {{stdinchicite\|correct\|chemspider}}
		⚫	\| StdInChIKey = IVOMOUWHDPKRLL-KQYNXXCUSA-N
		⚫	\| CASNo = 60-92-4
		⚫	\| CASNo_Ref = {{cascite\|correct\|CAS}}
		⚫	\| PubChem = 6076
			\| IUPHAR_ligand = 2352
			\| DrugBank_Ref = {{drugbankcite\|correct\|drugbank}}
			\| DrugBank = DB02527
			\| ChEBI_Ref = {{ebicite\|correct\|EBI}}
			\| ChEBI = 17489
		⚫	\| KEGG_Ref = {{keggcite\|correct\|kegg}}
		⚫	\| KEGG = C00575
			\| SMILES = c1nc(c2c(n1)n(cn2)3(4(O3)COP(=O)(O4)O)O)N
			\| MeSHName = Cyclic+AMP
		⚫	}}
	\| Section2 = {{Chembox Properties		\| Section2 = {{Chembox Properties
			\| Formula = C<sub>10</sub>H<sub>12</sub>N<sub>5</sub>O<sub>6</sub>P
	\| C=32\|H=58\|N=2\|O=7\|S=1
			\| MolarMass = 329.206
	\| LogP = -4.32 (predicted)}}
			\| Appearance =
			\| Density =
			\| MeltingPt =
			\| BoilingPt =
			}}
			\| Section3 = {{Chembox Hazards
			\| Solubility =
			\| MainHazards =
			\| FlashPt =
			\| Autoignition =
			}}
	}}		}}

Revision as of 16:24, 9 January 2012

This page contains a copy of the infobox ({{chembox}}) taken from revid 469941559 of page Cyclic_adenosine_monophosphate with values updated to verified values.

WikiProject Chemicals/Chembox validation/VerifiedDataSandbox

Identifiers

CAS Number

60-92-4

3D model (JSmol)

Interactive image

ChEBI

CHEBI:17489

ChEMBL

ChEMBL316966

ChemSpider

5851

DrugBank

DB02527

IUPHAR/BPS

2352

KEGG

C00575

MeSH

Cyclic+AMP

PubChem CID

6076

UNII

E0399OZS9N

InChI

InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1Key: IVOMOUWHDPKRLL-KQYNXXCUSA-N
InChI=1/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1Key: IVOMOUWHDPKRLL-KQYNXXCUBU

SMILES

c1nc(c2c(n1)n(cn2)3(4(O3)COP(=O)(O4)O)O)N

Properties

Chemical formula

C₁₀H₁₂N₅O₆P

Molar mass

329.206

Except where otherwise noted, data are given for materials in their standard state (at 25 °C , 100 kPa).

Y verify (what is ?) Infobox references

Tracking categories (test):

PairSizeSet

Chemical compound