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

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Revision as of 18:40, 16 February 2012 editBeetstra (talk \| contribs)Edit filter managers, Administrators172,031 edits Saving copy of the {{chembox}} taken from revid 456563010 of page 7-ACA for the Chem/Drugbox validation project (updated: 'ChEMBL', 'ChEBI', 'KEGG').← Previous edit		Revision as of 18:40, 16 February 2012 edit undoBeetstra (talk \| contribs)Edit filter managers, Administrators172,031 edits Saving copy of the {{chembox}} taken from revid 465360826 of page 7-Aminoactinomycin_D for the Chem/Drugbox validation project (updated: '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
		⚫	\| verifiedrevid = 443358125
	\| Verifiedfields = changed
			\|Reference=<ref> at ]</ref>
	\| Watchedfields = changed
			\|ImageFile=7-Aminoactinomycin D.png
⚫	\| verifiedrevid = ~~456507014~~
		⚫	\|ImageSize=200px
	\| Name = 7-Aminocephalosporanic acid
			\|IUPACName=
	\| ImageFile = 7-aminocephalosporanic acid.svg
			\|OtherNames=7-Amino-actinomycin D
	\| ImageFile_Ref = {{chemboximage\|correct\|??}}
		⚫	\|Section1={{Chembox Identifiers
⚫	\| ImageSize = ~~244~~
	\| ImageName = Partially condensed, stereo, skeletal formula of 7-aminocephalosporanic acid ((6R,7R)-7-amino,-oct-2-ene)
	\| IUPACName = 3-(Acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclooct-2-ene-2-carboxylic acid{{Citation needed\|date = June 2011}}
	\| OtherNames = 7-Aminocephalosporinic acid
⚫	\| Section1 = {{Chembox Identifiers
	\| Abbreviations = 7-ACA
	\| CASNo = 957-68-6
⚫	\| ~~CASNo_Ref~~ = {{~~cascite~~\|correct\|~~CAS~~}}
	\| PubChem = 483168
	\| PubChem_Ref = {{Pubchemcite\|correct\|pubchem}}
⚫	\| ChemSpiderID = ~~390087~~
	\| ChemSpiderID_Ref = {{chemspidercite\|correct\|chemspider}}		\| ChemSpiderID_Ref = {{chemspidercite\|correct\|chemspider}}
		⚫	\| ChemSpiderID = 21326185
	\| EINECS = 213-485-0
			\| InChI = 1/C62H87N13O16/c1-26(2)42-59(85)74-21-17-19-36(74)57(83)70(13)24-38(76)72(15)48(28(5)6)61(87)89-32(11)44(55(81)66-42)68-53(79)34-23-35(63)30(9)51-46(34)65-47-40(41(64)50(78)31(10)52(47)91-51)54(80)69-45-33(12)90-62(88)49(29(7)8)73(16)39(77)25-71(14)58(84)37-20-18-22-75(37)60(86)43(27(3)4)67-56(45)82/h23,26-29,32-33,36-37,42-45,48-49H,17-22,24-25,63-64H2,1-16H3,(H,66,81)(H,67,82)(H,68,79)(H,69,80)/t32-,33-,36+,37+,42-,43-,44+,45+,48+,49+/m1/s1
⚫	\| ~~KEGG~~ = <!-- blanked - oldvalue: ~~C07756~~ -->
			\| InChIKey = YXHLJMWYDTXDHS-IRFLANFNBD
	\| KEGG_Ref = {{keggcite\|changed\|kegg}}
		⚫	\| StdInChI_Ref = {{stdinchicite\|correct\|chemspider}}
	\| MeSHName = 7-Aminocephalosporanic+acid
			\| StdInChI = 1S/C62H87N13O16/c1-26(2)42-59(85)74-21-17-19-36(74)57(83)70(13)24-38(76)72(15)48(28(5)6)61(87)89-32(11)44(55(81)66-42)68-53(79)34-23-35(63)30(9)51-46(34)65-47-40(41(64)50(78)31(10)52(47)91-51)54(80)69-45-33(12)90-62(88)49(29(7)8)73(16)39(77)25-71(14)58(84)37-20-18-22-75(37)60(86)43(27(3)4)67-56(45)82/h23,26-29,32-33,36-37,42-45,48-49H,17-22,24-25,63-64H2,1-16H3,(H,66,81)(H,67,82)(H,68,79)(H,69,80)/t32-,33-,36+,37+,42-,43-,44+,45+,48+,49+/m1/s1
	\| ChEBI_Ref = {{ebicite\|changed\|EBI}}
		⚫	\| StdInChIKey_Ref = {{stdinchicite\|correct\|chemspider}}
⚫	\| ChEBI = ~~58501~~
		⚫	\| StdInChIKey = YXHLJMWYDTXDHS-IRFLANFNSA-N
	\| ChEMBL = <!-- blanked - oldvalue: 1161449 -->
	\| ~~ChEMBL_Ref~~ = {{~~ebicite~~\|~~changed~~\|~~EBI~~}}		\| CASNo_Ref = {{cascite\|correct\|??}}
		⚫	\| CASNo = <!-- blanked - oldvalue: 7240-37-1 -->
	\| Beilstein = 622637, 8919572
	\| ~~3DMet~~ = ~~B02139~~		\| PubChem=16218991
		⚫	\| ChEBI_Ref = {{ebicite\|correct\|EBI}}
	\| SMILES = O=C2N1/C(=C(\CS12N)COC(=O)C)C(=O)O
		⚫	\| ChEBI = 52304
	\| StdInChI = 1S/C10H12N2O5S/c1-4(13)17-2-5-3-18-9-6(11)8(14)12(9)7(5)10(15)16/h6,9H,2-3,11H2,1H3,(H,15,16)/t6-,9-/m1/s1
			\| SMILES=O=C3C(C)=C2OC1=C(C)C(N)=CC(C(N(C(N(C7=O)(C)C)=O)(C)OC(((C)C)N(C)C(CN(C)(6N7CCC6)=O)=O)=O)=O)=C1N=C2C(C(N(C(N((C)C)C4=O)=O)(C)OC(((C)C)N(C)C(CN(C)(5N4CCC5)=O)=O)=O)=O)=C3N
⚫	\| StdInChI_Ref = {{stdinchicite\|correct\|chemspider}}
		⚫	}}
⚫	\| StdInChIKey = ~~HSHGZXNAXBPPDL~~-~~HZGVNTEJSA~~-N
		⚫	\|Section2={{Chembox Properties
⚫	\| StdInChIKey_Ref = {{stdinchicite\|correct\|chemspider}}
			\| Formula=C<sub>62</sub>H<sub>87</sub>N<sub>13</sub>O<sub>16</sub>
⚫	}}
			\| MolarMass=1270.43 g/mol
⚫	\| Section2 = {{Chembox Properties
			\| Appearance=Red to dark purple powder
	\| C=10\|H=12\|N=2\|S=1\|O=5
			\| Density=
	\| ExactMass = 272.046692194 g mol<sup>-1</sup>
	\| ~~MeltingPtC~~ = ~~300~~		\| MeltingPt=
			\| BoilingPt=
	\| Melting_notes = <ref name=chemblink></ref>
			\| Solubility=
	\| LogP = -1.87
		⚫	}}
	\| pKa = 2.59
		⚫	\|Section3={{Chembox Hazards
	\| pKb = 11.41
			\| MainHazards=
⚫	}}
			\| FlashPt=
⚫	\| Section3 = {{Chembox Hazards
			\| Autoignition=
	\| GHSPictograms = {{GHS health hazard}}
			\| RPhrases = {{R26/27/28}} {{R36/37/38}}
	\| GHSSignalWord = Danger
	\| ~~HPhrases~~ = {{~~H-phrases\|317\|334~~}}		\| SPhrases = {{S26}} {{S28}} {{S36/37}} {{S45}}
		⚫	}}
	\| PPhrases = {{P-phrases\|261\|280\|342+311}}
	\| EUClass = {{Hazchem Xn}}
	\| RPhrases = {{R42/43}}<ref name=chemblink/>
	\| SPhrases = {{S22}} {{S36/37}}<ref name=chemblink/>
⚫	}}
	}}		}}

Revision as of 18:40, 16 February 2012

This page contains a copy of the infobox ({{chembox}}) taken from revid 465360826 of page 7-Aminoactinomycin_D with values updated to verified values.

WikiProject Chemicals/Chembox validation/VerifiedDataSandbox
Names

Other names 7-Amino-actinomycin D
Identifiers
3D model (JSmol)	Interactive image
ChEBI	CHEBI:52304
ChemSpider	21326185
PubChem CID	16218991
InChI InChI=1S/C62H87N13O16/c1-26(2)42-59(85)74-21-17-19-36(74)57(83)70(13)24-38(76)72(15)48(28(5)6)61(87)89-32(11)44(55(81)66-42)68-53(79)34-23-35(63)30(9)51-46(34)65-47-40(41(64)50(78)31(10)52(47)91-51)54(80)69-45-33(12)90-62(88)49(29(7)8)73(16)39(77)25-71(14)58(84)37-20-18-22-75(37)60(86)43(27(3)4)67-56(45)82/h23,26-29,32-33,36-37,42-45,48-49H,17-22,24-25,63-64H2,1-16H3,(H,66,81)(H,67,82)(H,68,79)(H,69,80)/t32-,33-,36+,37+,42-,43-,44+,45+,48+,49+/m1/s1Key: YXHLJMWYDTXDHS-IRFLANFNSA-N InChI=1/C62H87N13O16/c1-26(2)42-59(85)74-21-17-19-36(74)57(83)70(13)24-38(76)72(15)48(28(5)6)61(87)89-32(11)44(55(81)66-42)68-53(79)34-23-35(63)30(9)51-46(34)65-47-40(41(64)50(78)31(10)52(47)91-51)54(80)69-45-33(12)90-62(88)49(29(7)8)73(16)39(77)25-71(14)58(84)37-20-18-22-75(37)60(86)43(27(3)4)67-56(45)82/h23,26-29,32-33,36-37,42-45,48-49H,17-22,24-25,63-64H2,1-16H3,(H,66,81)(H,67,82)(H,68,79)(H,69,80)/t32-,33-,36+,37+,42-,43-,44+,45+,48+,49+/m1/s1Key: YXHLJMWYDTXDHS-IRFLANFNBD
SMILES O=C3C(C)=C2OC1=C(C)C(N)=CC(C(N(C(N(C7=O)(C)C)=O)(C)OC(((C)C)N(C)C(CN(C)(6N7CCC6)=O)=O)=O)=O)=C1N=C2C(C(N(C(N((C)C)C4=O)=O)(C)OC(((C)C)N(C)C(CN(C)(5N4CCC5)=O)=O)=O)=O)=C3N
Properties
Chemical formula	C₆₂H₈₇N₁₃O₁₆
Molar mass	1270.43 g/mol
Appearance	Red to dark purple powder
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):

SizeSet

Chemical compound

7-Aminoactinomycin D at Sigma-Aldrich