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Revision as of 05:17, 17 February 2012 editBeetstra (talk \| contribs)Edit filter managers, Administrators172,084 edits Saving copy of the {{chembox}} taken from revid 476404258 of page Allicin for the Chem/Drugbox validation project (updated: 'CASNo').← Previous edit		Revision as of 05:17, 17 February 2012 edit undoBeetstra (talk \| contribs)Edit filter managers, Administrators172,084 edits Saving copy of the {{chembox}} taken from revid 470463835 of page Alliin for the Chem/Drugbox validation project (updated: 'ChEMBL', 'CASNo').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
⚫	\| verifiedrevid = ~~443375555~~
			\| Watchedfields = changed
	\| ImageFileL1 = R-allicin-2D-skeletal.png
		⚫	\| verifiedrevid = 399494473
	\| ImageSizeL1 = 121
			\| Name = Alliin
	\| ImageNameL1 = Structural formula of R-allicin
	\| ~~ImageFileR1~~ = R-~~alllicin~~-3D-~~balls~~.png		\| ImageFile = L-alliin-2D-skeletal.png
			<!-- \| ImageSize = 250px -->
	\| ImageSizeR1 = 121
			\| ImageName = Alliin skeletal view
	\| ImageNameR1 = Ball and stick model of R-allicin
			\| ImageFile1 = L-alliin-3D-balls.png
	\| PIN = 2-Propene-1-sulfinothioic acid S-2-propenyl ester
			<!-- \| ImageSize1 = 250px -->
	\| SystematicName = 3-prop-1-ene
			\| ImageName1 = Alliin ball view
			\| IUPACName = (2''R'')-2-amino-3-propanoic acid
			\| OtherNames = 3-(2-Propenylsulfinyl)alanine<br />(''S'')-3-(2-Propenylsulfinyl)-<small>L</small>-alanine<br />3-((''S'')-Allylsulfinyl)-L-alanine<br />''S''-Allyl-<small>L</small>-cysteine sulfoxide
	\| Section1 = {{Chembox Identifiers		\| Section1 = {{Chembox Identifiers
		⚫	\| SMILES = C=CCS(=O)CC(C(=O)O)N
⚫	\| CASNo = <!-- blanked - oldvalue: ~~539~~-86-6 -->
⚫	\| CASNo_Ref = {{cascite\|correct\|??}}
	\| PubChem = 65036
	\| PubChem_Ref = {{Pubchemcite\|correct\|PubChem}}
⚫	\| ChemSpiderID = ~~58548~~
	\| ChemSpiderID_Ref = {{chemspidercite\|correct\|chemspider}}		\| ChemSpiderID_Ref = {{chemspidercite\|correct\|chemspider}}
		⚫	\| ChemSpiderID = 7850537
	\| EINECS = 208-727-7
	\| ~~KEGG_Ref~~ = {{~~keggcite~~\|~~correct~~\|~~kegg~~}}		\| ChEMBL_Ref = {{ebicite\|changed\|EBI}}
			\| ChEMBL = <!-- blanked - oldvalue: 464166 -->
	\| KEGG = C07600
			\| InChI = 1/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-,11-/m0/s1
	\| MeSHName = Allicin
			\| InChIKey = XUHLIQGRKRUKPH-DYEAUMGKBA
	\| ChEBI_Ref = {{ebicite\|correct\|EBI}}
		⚫	\| SMILES1 = O=S(CC=C)C(C(=O)O)N
	\| ChEBI = 28411
		⚫	\| StdInChI_Ref = {{stdinchicite\|correct\|chemspider}}
	\| IUPHAR_ligand = 2419
			\| StdInChI = 1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-,11-/m0/s1
	\| Beilstein = 1752823
	\| ~~UNII_Ref~~ = {{~~fdacite~~\|correct\|~~FDA~~}}		\| StdInChIKey_Ref = {{stdinchicite\|correct\|chemspider}}
		⚫	\| StdInChIKey = XUHLIQGRKRUKPH-DYEAUMGKSA-N
	\| UNII = 3C39BY17Y6
		⚫	\| CASNo_Ref = {{cascite\|correct\|??}}
⚫	\| SMILES = O=S(~~SC\C~~=C)C\C=C
		⚫	\| CASNo = <!-- blanked - oldvalue: 556-27-4 -->
⚫	\| SMILES1 = C=~~CCSS~~(~~=O)~~CC=C
			}}
	\| ChEMBL_Ref = {{ebicite\|correct\|EBI}}
	\| ChEMBL = 359965
	\| StdInChI = 1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2
⚫	\| StdInChI_Ref = {{stdinchicite\|correct\|chemspider}}
	\| InChI = 1/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2
⚫	\| StdInChIKey = ~~JDLKFOPOAOFWQN~~-~~UHFFFAOYSA~~-N
	\| StdInChIKey_Ref = {{stdinchicite\|correct\|chemspider}}
	\| InChIKey = JDLKFOPOAOFWQN-UHFFFAOYAO}}
	\| Section2 = {{Chembox Properties		\| Section2 = {{Chembox Properties
			\| Formula = C<sub>6</sub>H<sub>11</sub>NO<sub>3</sub>S
	\| C = 6
	\| H = 10		\| MolarMass = 177.22 g/mol
			\| Appearance = White to off white crystalline powder
	\| O = 1
	\| S = 2		\| Solubility = Soluble
			\| MeltingPt = {{convert\|163\|-\|165\|C\|F}}
	\| ExactMass = 162.017306322 g mol<sup>−1</sup>
			}}
	\| Appearance = Colourless liquid
			\| Section7 = {{Chembox Hazards
	\| Density = 1.112 g cm<sup>−3</sup>
			\| ExternalMSDS =
	\| MeltingPt = <25 °C
			\| NFPA-H = 1 \| NFPA-F = 1 \| NFPA-R = 0 }}
	\| BoilingPt = decomposes}}
	}}		}}

Revision as of 05:17, 17 February 2012

This page contains a copy of the infobox ({{chembox}}) taken from revid 470463835 of page Alliin with values updated to verified values.

Alliin
Names
Alliin skeletal view
Alliin ball view
IUPAC name (2R)-2-amino-3-propanoic acid
Other names 3-(2-Propenylsulfinyl)alanine (S)-3-(2-Propenylsulfinyl)-L-alanine 3-((S)-Allylsulfinyl)-L-alanine S-Allyl-L-cysteine sulfoxide
Identifiers
3D model (JSmol)	Interactive image Interactive image
ChemSpider	7850537
InChI InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-,11-/m0/s1Key: XUHLIQGRKRUKPH-DYEAUMGKSA-N InChI=1/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-,11-/m0/s1Key: XUHLIQGRKRUKPH-DYEAUMGKBA
SMILES C=CCS(=O)CC(C(=O)O)N O=S(CC=C)C(C(=O)O)N
Properties
Chemical formula	C₆H₁₁NO₃S
Molar mass	177.22 g/mol
Appearance	White to off white crystalline powder
Melting point	163–165 °C (325–329 °F)
Solubility in water	Soluble
Hazards
NFPA 704 (fire diamond)	1 1 0
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