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Revision as of 14:21, 6 December 2011 editBeetstra (talk \| contribs)Edit filter managers, Administrators172,084 edits Saving copy of the {{drugbox}} taken from revid 458450369 of page Simvastatin for the Chem/Drugbox validation project (updated: 'DrugBank').← Previous edit		Revision as of 14:22, 6 December 2011 edit undoBeetstra (talk \| contribs)Edit filter managers, Administrators172,084 edits Saving copy of the {{chembox}} taken from revid 447513684 of page Sinapinic_acid for the Chem/Drugbox validation project (updated: '').Next edit →
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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.}}		{{ambox \| text = This page contains a copy of the infobox ({{tl\|chembox}}) taken from revid of page ] with values updated to verified values.}}
	{{~~Drugbox~~		{{chembox
	\| ~~Verifiedfields~~ = changed		\| Watchedfields = changed
	\| verifiedrevid = ~~458449050~~		\| verifiedrevid = 444105125
			\| Name = Sinapinic acid
	\| IUPAC_name = (1''S'',3''R'',7''S'',8''S'',8a''R'')-8-{2-ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate
	\| ~~image~~ = ~~Simvastatin~~ ~~Structural~~ ~~Formulae~~.png		\| ImageFile = sinapic acid.png
			<!-- \| ImageSize = 200px -->
	\| width = 250
			\| ImageName = Sinapinic acid
	\| image2 = Simvastatin_spacefill.png
			\| IUPACName = 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid

			\| OtherNames = Sinapinic acid<br />Sinapic acid<br />3,5-Dimethoxy-4-hydroxycinnamic acid<br />4-Hydroxy-3,5-dimethoxycinnamic acid
	<!--Clinical data-->
			\| Section1 = {{Chembox Identifiers
	\| tradename = Zocor
		⚫	\| ChemSpiderID_Ref = {{chemspidercite\|correct\|chemspider}}
	\| Drugs.com = {{drugs.com\|monograph\|simvastatin}}
	\| ~~MedlinePlus~~ = ~~a692030~~		\| ChemSpiderID = 553361
			\| InChI = 1/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+
	\| licence_US = Simvastatin
			\| InChIKey = PCMORTLOPMLEFB-ONEGZZNKBS
	\| pregnancy_AU = D
	\| pregnancy_US = X
	\| legal_AU = S4
	\| legal_UK = P
	\| legal_US = Rx-only
	\| routes_of_administration = Oral

	<!--Pharmacokinetic data-->
	\| bioavailability = 5%
	\| protein_bound = 95%
	\| metabolism = ] (])
	\| elimination_half-life = 2 hours for simvastatin and 1.9 hours for simvastatin acid
	\| excretion = ] 13%, ] 60%

	<!--Identifiers-->
⚫	\| CASNo_Ref = {{cascite\|correct\|CAS}}
⚫	\| ~~CAS_number_Ref~~ = {{~~cascite~~\|correct\|??}}
	\| CAS_number = 79902-63-9
	\| ATC_prefix = C10
	\| ATC_suffix = AA01
⚫	\| PubChem = ~~54454~~
⚫	\| DrugBank_Ref = {{drugbankcite\|~~changed~~\|drugbank}}
⚫	\| DrugBank = ~~DB00641~~
⚫	\| ChemSpiderID_Ref = {{chemspidercite\|correct\|chemspider}}
	\| ChemSpiderID = 49179
⚫	\| ~~UNII_Ref~~ = {{~~fdacite~~\|correct\|~~FDA~~}}
	\| UNII = AGG2FN16EV
	\| KEGG_Ref = {{keggcite\|correct\|kegg}}
	\| KEGG = D00434
	\| ChEBI_Ref = {{ebicite\|correct\|EBI}}
⚫	\| ChEBI = ~~9150~~
	\| ChEMBL_Ref = {{ebicite\|correct\|EBI}}
⚫	\| ChEMBL = ~~1064~~

	<!--Chemical data-->
	\| C=25 \| H=38 \| O=5
	\| molecular_weight = 418.566 g/mol
	\| smiles = O=C(O13C(=C/(C)C1)\C=C/(3CC2OC(=O)C(O)C2)C)C(C)(C)CC
	\| InChI = 1/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1
	\| InChIKey = RYMZZMVNJRMUDD-HGQWONQEBD
	\| StdInChI_Ref = {{stdinchicite\|correct\|chemspider}}		\| StdInChI_Ref = {{stdinchicite\|correct\|chemspider}}
	\| StdInChI = 1S/~~C25H38O5~~/c1~~-6-25(4,5)24(28)30-21-12~~-15~~(2)11~~-17-8-7~~-16~~(3~~)20~~(~~23(17~~)21)10-9-~~19-13-18~~(26)14~~-22(27)29-19~~/h7-8,11,15-16,~~18-21,23,26H,6,9-10~~,12~~-14H2~~,~~1-5H3~~/~~t15~~-~~,16-,18~~+~~,19+,20-,21-,23-/m0/s1~~		\| StdInChI = 1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+
	\| StdInChIKey_Ref = {{stdinchicite\|correct\|chemspider}}		\| StdInChIKey_Ref = {{stdinchicite\|correct\|chemspider}}
	\| StdInChIKey = ~~RYMZZMVNJRMUDD~~-~~HGQWONQESA~~-N		\| StdInChIKey = PCMORTLOPMLEFB-ONEGZZNKSA-N
		⚫	\| CASNo_Ref = {{cascite\|correct\|CAS}}
			\| CASNo = 530-59-6
		⚫	\| PubChem = 637775
		⚫	\| ChEMBL_Ref = {{ebicite\|correct\|EBI}}
		⚫	\| ChEMBL = 109341
		⚫	\| DrugBank_Ref = {{drugbankcite\|correct\|drugbank}}
		⚫	\| DrugBank = DB08587
		⚫	\| ChEBI_Ref = {{ebicite\|correct\|EBI}}
		⚫	\| ChEBI = 15714
			\| SMILES = COc1cc(cc(c1O)OC)/C=C/C(=O)O
			}}
			\| Section2 = {{Chembox Properties
			\| Formula = C<sub>11</sub>H<sub>12</sub>O<sub>5</sub>
			\| MolarMass = 224.21 g/mol
			\| ExactMass = 224.068473 u
			\| MeltingPt = 203-205 °C (decomposes)
			}}
	}}		}}

Revision as of 14:22, 6 December 2011

This page contains a copy of the infobox ({{chembox}}) taken from revid 447513684 of page Sinapinic_acid with values updated to verified values.

Sinapinic acid
Names
Sinapinic acid
IUPAC name 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid
Other names Sinapinic acid Sinapic acid 3,5-Dimethoxy-4-hydroxycinnamic acid 4-Hydroxy-3,5-dimethoxycinnamic acid
Identifiers
CAS Number	530-59-6
3D model (JSmol)	Interactive image
ChEBI	CHEBI:15714
ChEMBL	ChEMBL109341
ChemSpider	553361
DrugBank	DB08587
PubChem CID	637775
InChI InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+Key: PCMORTLOPMLEFB-ONEGZZNKSA-N InChI=1/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+Key: PCMORTLOPMLEFB-ONEGZZNKBS
SMILES COc1cc(cc(c1O)OC)/C=C/C(=O)O
Properties
Chemical formula	C₁₁H₁₂O₅
Molar mass	224.21 g/mol
Melting point	203-205 °C (decomposes)
Except where otherwise noted, data are given for materials in their standard state (at 25 °C , 100 kPa). Y verify (what is ?) Infobox references

Chemical compound