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

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Revision as of 13:11, 24 November 2011 editBeetstra (talk \| contribs)Edit filter managers, Administrators172,031 edits Saving copy of the {{drugbox}} taken from revid 455600808 of page Mozavaptan for the Chem/Drugbox validation project (updated: 'ChEMBL', 'CAS_number').← Previous edit		Revision as of 13:12, 24 November 2011 edit undoBeetstra (talk \| contribs)Edit filter managers, Administrators172,031 edits Saving copy of the {{chembox}} taken from revid 457160227 of page Muramic_acid for the Chem/Drugbox validation project (updated: 'ChemSpiderID', 'ChEBI', 'KEGG', 'StdInChI', 'StdInChIKey', 'CASN...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
⚫	\| verifiedrevid = ~~455185272~~
			\| Watchedfields = changed
	\| IUPAC_name = ''N''--2-methylbenzamide
		⚫	\| verifiedrevid = 423770446
	\| image = Mozavaptan structure.svg
			\| ImageFile = Muramic acid.svg

			\| PIN = 2-oxypropanoic acid
	<!--Clinical data-->
			\| SystematicName = 2-{oxy}propanoic acid
	\| tradename =
			\| Section1 = {{Chembox Identifiers
	\| pregnancy_AU = <!-- A / B1 / B2 / B3 / C / D / X -->
			\| CASNo_Ref = {{cascite\|correct\|??}}
	\| pregnancy_US = <!-- A / B / C / D / X -->
		⚫	\| CASNo = <!-- blanked - oldvalue: 1114-41-6 -->
	\| pregnancy_category =
			\| CASNo1 = 40525-29-9
	\| legal_AU = <!-- S2, S3, S4, S5, S6, S7, S8, S9 or Unscheduled-->
		⚫	\| PubChem = 441038
	\| legal_CA = <!-- Schedule I, II, III, IV, V, VI, VII, VIII -->
			\| PubChem_Comment = (2''R''),(3''R'',4''R'',5''S'',6''R'')
	\| legal_UK = <!-- GSL, P, POM, CD, or Class A, B, C -->
			\| PubChem_Ref = {{pubchemcite}}
	\| legal_US = <!-- OTC / Rx-only / Schedule I, II, III, IV, V -->
			\| PubChem1 = 12313001
	\| legal_status = Rx-only
			\| PubChem1_Comment = (),(3''R'',4''R'',5''S'',6''R'')
	\| routes_of_administration = Oral
			\| PubChem1_Ref = {{pubchemcite}}

			\| PubChem2 = 44123550
	<!--Pharmacokinetic data-->
			\| PubChem2_Comment = (2''R''),(2''R'',4''R'',6''R'')
	\| bioavailability =
			\| PubChem2_Ref = {{pubchemcite}}
	\| protein_bound =
			\| PubChem3 = 45039974
	\| metabolism =
			\| PubChem3_Comment = (2''R''),()
	\| elimination_half-life =
			\| PubChem3_Ref = {{pubchemcite}}
	\| excretion =
			\| PubChem4 = 433580

			\| PubChem4_Ref = {{pubchemcite}}
	<!--Identifiers-->
		⚫	\| ChemSpiderID_Ref = {{chemspidercite\|changed\|chemspider}}
⚫	\| ~~CAS_number~~ = <!-- blanked - oldvalue: ~~137975~~-06-5 -->
	\| ~~ATC_prefix~~ = ~~none~~		\| ChemSpiderID = 4954554
			\| ChemSpiderID_Comment = α-muramic acid
	\| ATC_suffix =
			\| ChemSpiderID2 = 389857
	\| ATC_supplemental =
			\| ChemSpiderID2_Comment = muramic acid (mixture of anomers)
⚫	\| ~~StdInChI_Ref~~ = {{stdinchicite\|~~correct~~\|chemspider}}
			\| ChemSpiderID2_Ref = {{chemspidercite}}
	\| StdInChI = 1S/C27H29N3O2/c1-19-9-4-5-10-22(19)26(31)28-21-16-14-20(15-17-21)27(32)30-18-8-13-24(29(2)3)23-11-6-7-12-25(23)30/h4-7,9-12,14-17,24H,8,13,18H2,1-3H3,(H,28,31)
			\| ChemSpiderID3 = 394190
	\| StdInChIKey_Ref = {{stdinchicite\|correct\|chemspider}}
			\| ChemSpiderID3_Comment = β-muramic acid
⚫	\| StdInChIKey = ~~WRNXUQJJCIZICJ~~-~~UHFFFAOYSA~~-N
	\| ~~ChEMBL~~ = ~~420762~~		\| EINECS = 214-214-9
			\| KEGG_Ref = {{keggcite\|correct\|kegg}}
⚫	\| PubChem = ~~119369~~
			\| KEGG = <!-- blanked - oldvalue: C06470 -->
	\| DrugBank_Ref = {{drugbankcite\|correct\|drugbank}}
			\| ChEBI_Ref = {{ebicite\|correct\|EBI}}
	\| DrugBank =
			\| ChEBI = <!-- blanked - oldvalue: 7027 -->
⚫	\| ChemSpiderID_Ref = {{chemspidercite\|~~correct~~\|chemspider}}
			\| SMILES = CC(OC1C(N)C(O)OC(CO)C1O)C(O)=O
	\| ChemSpiderID = 106618
	\| ~~UNII_Ref~~ = {{~~fdacite~~\|~~correct~~\|~~FDA~~}}		\| StdInChI_Ref = {{stdinchicite\|changed\|chemspider}}
			\| StdInChI = 1S/C9H17NO7/c1-3(8(13)14)16-7-5(10)9(15)17-4(2-11)6(7)12/h3-7,9,11-12,15H,2,10H2,1H3,(H,13,14)/t3?,4-,5-,6-,7-,9-/m1/s1
	\| UNII = 17OJ42922Y
			\| StdInChI_comment= Undefined anomers

		⚫	\| StdInChIKey_Ref = {{stdinchicite\|changed\|chemspider}}
	<!--Chemical data-->
		⚫	\| StdInChIKey = MSFSPUZXLOGKHJ-WMDYQWKBSA-N
	\| chemical_formula =
			\| Beilstein = 2334586
	\| C=27 \| H=29 \| N=3 \| O=2
			\| 3DMet = B05203}}
	\| molecular_weight = 427.53 g/mol
			\|Section2={{Chembox Properties
	\| smiles = CC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)C(=O)N3CCCC(C4=CC=CC=C43)N(C)C
			\| Formula=C<sub>9</sub>H<sub>17</sub>NO<sub>7</sub>
	\| InChI = 1S/C27H29N3O2/c1-19-9-4-5-10-22(19)26(31)28-21-16-14-20(15-17-21)27(32)30-18-8-13-24(29(2)3)23-11-6-7-12-25(23)30/h4-7,9-12,14-17,24H,8,13,18H2,1-3H3,(H,28,31)
			\| MolarMass=251.23378
			\| Appearance=
			\| Density=
			\| MeltingPt=
			\| BoilingPt=
			\| Solubility=
			}}
			\|Section3={{Chembox Hazards
			\| MainHazards=
			\| FlashPt=
			\| Autoignition=
			}}
	}}		}}

Revision as of 13:12, 24 November 2011

This page contains a copy of the infobox ({{chembox}}) taken from revid 457160227 of page Muramic_acid with values updated to verified values.

{{chembox | Verifiedfields = changed | Watchedfields = changed | verifiedrevid = 423770446 | ImageFile = Muramic acid.svg | PIN = 2-oxypropanoic acid | SystematicName = 2-{oxy}propanoic acid | Section1 = ! colspan=2 style="background: #f8eaba; text-align: center;" |Identifiers

CAS Number

40525-29-9

3D model (JSmol)

Interactive image

Beilstein Reference

| 2334586 |-

| ChemSpider

4954554 α-muramic acid
389857 muramic acid (mixture of anomers)
394190 β-muramic acid

| EC Number

214-214-9

PubChem CID

441038 (2R),(3R,4R,5S,6R)
12313001 (),(3R,4R,5S,6R)
44123550 (2R),(2R,4R,6R)
45039974 (2R),()
433580

| colspan="2" |

InChI

InChI=1S/C9H17NO7/c1-3(8(13)14)16-7-5(10)9(15)17-4(2-11)6(7)12/h3-7,9,11-12,15H,2,10H2,1H3,(H,13,14)/t3?,4-,5-,6-,7-,9-/m1/s1Key: MSFSPUZXLOGKHJ-WMDYQWKBSA-N

| colspan="2" |

SMILES

CC(OC1C(N)C(O)OC(CO)C1O)C(O)=O

|- |Section2=! colspan=2 style="background: #f8eaba; text-align: center;" |Properties

Chemical formula

| C₉H₁₇NO₇

|- | Molar mass

| 251.23378

|- |Section3= }}