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

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Revision as of 12:10, 6 December 2011 editBeetstra (talk \| contribs)Edit filter managers, Administrators172,031 edits Saving copy of the {{chembox}} taken from revid 463062596 of page Pyrogallol for the Chem/Drugbox validation project (updated: '').← Previous edit		Revision as of 12:11, 6 December 2011 edit undoBeetstra (talk \| contribs)Edit filter managers, Administrators172,031 edits Saving copy of the {{chembox}} taken from revid 463617556 of page Pyroglutamic_acid for the Chem/Drugbox validation project (updated: 'DrugBank', 'ChEMBL', 'ChEBI', 'KEGG', 'StdInChI', 'StdInChI...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
	\| Verifiedfields = changed		\| Verifiedfields = changed
	\| verifiedrevid = ~~416731252~~		\| verifiedrevid = 458285726
			\| ImageFile = (S)-Pyroglutamic acid Structural Formulae.png
	\| Name = Pyrogallol
			\| ImageName = Stereo structural formula of (2''S'')-pyroglutamic acid
	\| ImageFile = pyrogallol.svg
	\| ~~ImageSize~~ = ~~160px~~		\| PIN = Pidolic acid
			\| SystematicName = 5-Oxopyrrolidine-2-carboxylic acid
	\| ImageName = Skeletal formula
			\| OtherNames = 5-Oxoproline<br />
	\| ImageFile1 = Pyrogallol-3D-balls.png
			5-Oxo-proline
	\| ImageSize1 = 180px
	\| ImageName1 = Ball-and-stick model
	\| OtherNames = 1,2,3-Trihydroxybenzene<br />Pyrogallic acid
	\| Section1 = {{Chembox Identifiers		\| Section1 = {{Chembox Identifiers
			\| Abbreviations = Glp
		⚫	\| InChI = 1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1
			\| InChIKey1 = ODHCTXKNWHHXJC-VKHMYHEASA-N
			\| InChI1 = 1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1
		⚫	\| CASNo2 = 149-87-1
			\| CASNo2_Ref = {{cascite\|changed\|??}}
			\| CASNo1 = 4042-36-8
			\| CASNo1_Comment = (2''R'')
		⚫	\| CASNo_Ref = {{cascite\|correct\|CAS}}
			\| CASNo = 98-79-3
			\| CASNo_Comment = (2''S'')
		⚫	\| CASNo_Ref = {{cascite\|correct\|CAS}}
			\| PubChem2 = 499
			\| PubChem2_Ref = {{Pubchemcite\|correct\|PubChem}}
			\| PubChem1 = 439685
			\| PubChem1_Comment = (2''R'')
			\| PubChem1_Ref = {{Pubchemcite\|correct\|PubChem}}
			\| PubChem = 7405
			\| PubChem_Comment = (2''S'')
			\| PubChem_Ref = {{Pubchemcite\|correct\|PubChem}}
			\| PubChem3 = 10534703
			\| PubChem3_Comment = (2''S'')(3,4-<sup>3</sup>''H''<sub>2</sub>)
			\| PubChem3_Ref = {{Pubchemcite\|correct\|PubChem}}
		⚫	\| ChemSpiderID = 7127
			\| ChemSpiderID_Comment = (2''S'')
	\| ChemSpiderID_Ref = {{chemspidercite\|correct\|chemspider}}		\| ChemSpiderID_Ref = {{chemspidercite\|correct\|chemspider}}
			\| ChemSpiderID1 = 388752
⚫	\| ChemSpiderID = ~~13835557~~
			\| ChemSpiderID1_Comment = (2''R'')
⚫	\| ~~UNII_Ref~~ = {{~~fdacite~~\|correct\|~~FDA~~}}
			\| ChemSpiderID1_Ref = {{Chemspidercite\|correct\|ChemSpider}}
⚫	\| UNII = ~~01Y4A2QXY0~~
			\| ChemSpiderID2 = 485
⚫	\| ~~ChEMBL_Ref~~ = {{~~ebicite~~\|correct\|~~EBI~~}}
			\| ChemSpiderID2_Ref = {{Chemspidercite\|correct\|ChemSpider}}
⚫	\| ChEMBL = ~~307145~~
			\| ChemSpiderID3 = 8710094
⚫	\| InChI = 1/~~C6H6O3~~/c7-4-2-1-3-5(8~~)6(4~~)9/h1-3,7-9H
			\| ChemSpiderID3_Comment = (2''S'')(3,4-<sup>3</sup>''H''<sub>2</sub>)
	\| InChIKey = WQGWDDDVZFFDIG-UHFFFAOYAT
	\| ~~StdInChI_Ref~~ = {{~~stdinchicite~~\|correct\|~~chemspider~~}}		\| ChemSpiderID3_Ref = {{Chemspidercite\|correct\|ChemSpider}}
		⚫	\| UNII = SZB83O1W42
⚫	\| StdInChI = 1S/~~C6H6O3~~/c7-4-2-1-3-5(8~~)6(4~~)9/h1-3,7-9H
	\| ~~StdInChIKey_Ref~~ = {{~~stdinchicite~~\|correct\|~~chemspider~~}}		\| UNII_Ref = {{fdacite\|correct\|FDA}}
			\| EINECS = 205-748-3
⚫	\| StdInChIKey = ~~WQGWDDDVZFFDIG~~-~~UHFFFAOYSA~~-N
	\| ~~CASNo_Ref~~ = {{~~cascite~~\|~~correct~~\|~~CAS~~}}		\| DrugBank_Ref = {{drugbankcite\|changed\|drugbank}}
			\| DrugBank = <!-- blanked - oldvalue: DB03088 -->
⚫	\| ~~CASNo~~ = 87-66-1
	\| ~~ChEBI_Ref~~ = {{~~ebicite~~\|changed\|~~EBI~~}}		\| KEGG_Ref = {{keggcite\|changed\|kegg}}
			\| KEGG = <!-- blanked - oldvalue: C02237 -->
⚫	\| ChEBI = ~~16164~~
			\| MeSHName = Pyrrolidonecarboxylic+acid
	\| SMILES = Oc1cccc(O)c1O
			\| ChEBI_Ref = {{ebicite\|changed\|EBI}}
	}}
		⚫	\| ChEBI = 18183
			\| RTECS = TW3710000
			\| SMILES = O=C(O)1NC(=O)CC1
			\| ChEMBL_Ref = {{ebicite\|changed\|EBI}}
		⚫	\| ChEMBL = 397976
			\| StdInChI_Ref = {{stdinchicite\|changed\|chemspider}}
		⚫	\| StdInChI = 1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1
			\| StdInChIKey_Ref = {{stdinchicite\|changed\|chemspider}}
		⚫	\| StdInChIKey = ODHCTXKNWHHXJC-VKHMYHEASA-N
			\| Gmelin = 1473408
			\| Beilstein = 82134
			\| 3DMet = B01549}}
	\| Section2 = {{Chembox Properties		\| Section2 = {{Chembox Properties
			\| C = 5
	\| Formula = C<sub>6</sub>H<sub>6</sub>O<sub>3</sub>
	\| ~~MolarMass~~ = ~~126.11 g/mol~~		\| H = 7
	\| ~~MeltingPt~~ = ~~131-134 °C~~		\| N = 1
	\| ~~BoilingPt~~ = ~~309 °C~~		\| O = 3
	\| ~~Density~~ = 1.45 g~~/cm~~<sup>3</sup>		\| ExactMass = 129.042593095 g mol<sup>-1</sup>
			\| MeltingPtC = 184
	}}
			\| LogP = -0.89
			\| pKa = -1.76, 3.48, 12.76
			\| pKb = 15.76, 10.52, 1.24
			\| IsoelectricPt = 0.94}}
	}}		}}

Revision as of 12:11, 6 December 2011

This page contains a copy of the infobox ({{chembox}}) taken from revid 463617556 of page Pyroglutamic_acid with values updated to verified values.

WikiProject Chemicals/Chembox validation/VerifiedDataSandbox
Names

Preferred IUPAC name Pidolic acid
Systematic IUPAC name 5-Oxopyrrolidine-2-carboxylic acid
Other names 5-Oxoproline 5-Oxo-proline
Identifiers
CAS Number	98-79-3 (2S) 4042-36-8 (2R) 149-87-1
3D model (JSmol)	Interactive image
3DMet	B01549
Abbreviations	Glp
Beilstein Reference	82134
ChEBI	CHEBI:18183
ChEMBL	ChEMBL397976
ChemSpider	7127 (2S) 388752 (2R) 485 8710094 (2S)(3,4-H₂)
EC Number	205-748-3
Gmelin Reference	1473408
MeSH	Pyrrolidonecarboxylic+acid
PubChem CID	7405 (2S) 439685 (2R) 499 10534703 (2S)(3,4-H₂)
RTECS number	TW3710000
UNII	SZB83O1W42
InChI InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1Key: ODHCTXKNWHHXJC-VKHMYHEASA-N InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1Key: ODHCTXKNWHHXJC-VKHMYHEASA-N
SMILES O=C(O)1NC(=O)CC1
Properties
Chemical formula	C₅H₇NO₃
Molar mass	129.115 g·mol
Melting point	184 °C (363 °F; 457 K)
log P	-0.89
Acidity (pK_a)	-1.76, 3.48, 12.76
Basicity (pK_b)	15.76, 10.52, 1.24
Isoelectric point	0.94
Except where otherwise noted, data are given for materials in their standard state (at 25 °C , 100 kPa). N verify (what is ?) Infobox references

Chemical compound