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

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Revision as of 13:51, 21 November 2011 editBeetstra (talk \| contribs)Edit filter managers, Administrators172,031 edits Saving copy of the {{chembox}} taken from revid 449554015 of page Gyrophoric_acid for the Chem/Drugbox validation project (updated: 'ChEMBL', 'CASNo').← Previous edit		Revision as of 13:56, 21 November 2011 edit undoBeetstra (talk \| contribs)Edit filter managers, Administrators172,031 edits Saving copy of the {{chembox}} taken from revid 456726650 of page Halichondrin_B for the Chem/Drugbox validation project (updated: '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
		⚫	\| ImageFile = Halichondrin B.svg
	\| verifiedrevid = 439364730
		⚫	\| ImageSize = 250px
	\| Name = Gyrophoric acid
			\| IUPACName = (1''S'',2''S'',2′''S'',3''S'',3a''S'',3a′''S'',5''R'',6''S'',7''S'',7′''S'',7a''S'',7a′''S'',9''S'',12''S'',14''R'',16''R'',18''S'',20''S'',22''R'',26''R'',28''S'',29''S'',30''R'',34''R'',37''S'',39''R'',40''S'',41''R'',43''R'',44''S'')-7,7′,14′′,29′′-tetramethyl-8′′,15′′-dimethylidene-2-(1,3,4-trihydroxybutyl)decahydro-3′''H'',32′′''H''-dispiropyran-5,5′-furopyran-2′,24′′-undecaoxaundecacyclo[32.9.2.1~3,40~.1~3,41~.1~6,9~.1~12,16
⚫	\| ImageFile = ~~Gyrophoric~~ ~~acid~~.~~PNG~~
			~.0~18,30~.0~20,28~.0~22,26~.0~37,44~.0~39,43~]nonatetracontan]-32′′-one
⚫	\| ImageSize = ~~200px~~
			\| IUPACName_hidden=yes
	\| ImageName = Chemical structure of gyrophoric acid
		⚫	\| OtherNames =
	\| ImageAlt = Chemical structure of gyrophoric acid
		⚫	\| Section1 = {{Chembox Identifiers
	\| IUPACName = 4-oxy-2-hydroxy-6-methylbenzoic acid
			\| InChI = 1S/C60H86O19/c1-26-13-33-7-9-37-27(2)14-35(65-37)11-12-58-23-46-54(78-58)55-56(72-46)57(79-58)53-38(69-55)10-8-34(67-53)16-48(64)73-52-31(6)51-43(68-42(52)17-39(66-33)30(26)5)19-41-45(71-51)22-60(74-41)24-47-50(77-60)29(4)21-59(76-47)20-28(3)49-44(75-59)18-40(70-49)36(63)15-32(62)25-61/h26,28-29,31-47,49-57,61-63H,2,5,7-25H2,1,3-4,6H3/t26-,28+,29+,31+,32?,33+,34-,35+,36?,37+,38+,39-,40+,41-,42+,43+,44+,45-,46-,47+,49+,50+,51+,52-,53+,54+,55+,56-,57+,58+,59-,60+/m1/s1
⚫	\| OtherNames = ~~<!-- <br> -->~~
			\| InChIKey1 = FXNFULJVOQMBCW-CGIYHSFGSA-N
⚫	\|Section1= {{Chembox Identifiers
			\| InChI1 = 1S/C60H86O19/c1-26-13-33-7-9-37-27(2)14-35(65-37)11-12-58-23-46-54(78-58)55-56(72-46)57(79-58)53-38(69-55)10-8-34(67-53)16-48(64)73-52-31(6)51-43(68-42(52)17-39(66-33)30(26)5)19-41-45(71-51)22-60(74-41)24-47-50(77-60)29(4)21-59(76-47)20-28(3)49-44(75-59)18-40(70-49)36(63)15-32(62)25-61/h26,28-29,31-47,49-57,61-63H,2,5,7-25H2,1,3-4,6H3/t26-,28+,29+,31+,32?,33+,34-,35+,36?,37+,38+,39-,40+,41-,42+,43+,44+,45-,46-,47+,49+,50+,51+,52-,53+,54+,55+,56-,57+,58+,59-,60+/m1/s1
	\| CASNo = <!-- blanked - oldvalue: 548-89-0 -->
	\| ~~CASNo_Ref~~ =		\| CASNo =
	\| ~~CASOther~~ =		\| PubChem =
		⚫	\| ChemSpiderID = 10256208
	\| ChEMBL = 470648
		⚫	\| StdInChIKey = FXNFULJVOQMBCW-CGIYHSFGSA-N
	\| PubChem = 135728
			\| SMILES = OCC(O)CC(O)1C2O3(C(C)2O1)C(C)4O%10(C4O3)C%11O%12(C)%13OC(=O)C8CC9O76O5(O(7O6C5)9O8)C
	\| ChEMBL = 470648
			C%15C/C(=C)(CC%14C(C)\C(=C)(C%13O%12C%11O%10)O%14)O%15
	\| PubChem = 135728
			\| StdInChI = 1S/C60H86O19/c1-26-13-33-7-9-37-27(2)14-35(65-37)11-12-58-23-46-54(78-58)55-56(72-46)57(79-58)53-38(69-55)10-8-34(67-53)16-48(64)73-52-31(6)51-43(68-42(52)17-39(66-33)30(26)5)19-41-45(71-51)22-60(74-41)24-47-50(77-60)29(4)21-59(76-47)20-28(3)49-44(75-59)18-40(70-49)36(63)15-32(62)25-61/h26,28-29,31-47,49-57,61-63H,2,5,7-25H2,1,3-4,6H3/t26-,28+,29+,31+,32?,33+,34-,35+,36?,37+,38+,39-,40+,41-,42+,43+,44+,45-,46-,47+,49+,50+,51+,52-,53+,54+,55+,56-,57+,58+,59-,60+/m1/s1
	\| ChemSpiderID_Ref = {{chemspidercite\|correct\|chemspider}}
⚫	\| ChemSpiderID = ~~119550~~
	\| SMILES = O=C(Oc1cc(c(C(=O)O)c(O)c1)C)c3c(cc(OC(=O)c2c(cc(O)cc2O)C)cc3O)C
	\| StdInChI_Ref = {{stdinchicite\|correct\|chemspider}}
	\| StdInChI=1S/C24H20O10/c1-10-4-13(25)7-16(26)20(10)23(31)34-15-6-12(3)21(18(28)9-15)24(32)33-14-5-11(2)19(22(29)30)17(27)8-14/h4-9,25-28H,1-3H3,(H,29,30)
	\| StdInChIKey_Ref = {{stdinchicite\|correct\|chemspider}}
⚫	\| StdInChIKey = ~~ATQPZSQVWCPVGV~~-~~UHFFFAOYSA~~-N
	\| MeSHName =
⚫	}}
⚫	\|Section2= {{Chembox Properties
	\| Formula = C<sub>24</sub>H<sub>20</sub>O<sub>10</sub>
	\| MolarMass = 468.40 g/mol
	\| ExactMass = 468.105647 u
⚫	\| Appearance =
⚫	\| Density =
⚫	\| MeltingPt = ~~<!-- °C -->~~
⚫	\| BoilingPt = ~~<!-- °C -->~~
⚫	\| Solubility =
	}}		}}
		⚫	\| Section2 = {{Chembox Properties
			\| C=60\|H=86\|O=19
		⚫	\| Appearance =
		⚫	\| Density =
		⚫	\| MeltingPt =
		⚫	\| BoilingPt =
		⚫	\| Solubility =
		⚫	}}
			\| Section3 = {{Chembox Hazards
			\| MainHazards =
			\| FlashPt =
			\| Autoignition =
			}}
	}}		}}

Revision as of 13:56, 21 November 2011

This page contains a copy of the infobox ({{chembox}}) taken from revid 456726650 of page Halichondrin_B with values updated to verified values.

WikiProject Chemicals/Chembox validation/VerifiedDataSandbox
Names

IUPAC name (1S,2S,2′S,3S,3aS,3a′S,5R,6S,7S,7′S,7aS,7a′S,9S,12S,14R,16R,18S,20S,22R,26R,28S,29S,30R,34R,37S,39R,40S,41R,43R,44S)-7,7′,14′′,29′′-tetramethyl-8′′,15′′-dimethylidene-2-(1,3,4-trihydroxybutyl)decahydro-3′H,32′′H-dispiropyran-5,5′-furopyran-2′,24′′-undecaoxaundecacyclo[32.9.2.1~3,40~.1~3,41~.1~6,9~.1~12,16 ~.0~18,30~.0~20,28~.0~22,26~.0~37,44~.0~39,43~]nonatetracontan]-32′′-one
Identifiers
3D model (JSmol)	Interactive image
ChemSpider	10256208
InChI InChI=1S/C60H86O19/c1-26-13-33-7-9-37-27(2)14-35(65-37)11-12-58-23-46-54(78-58)55-56(72-46)57(79-58)53-38(69-55)10-8-34(67-53)16-48(64)73-52-31(6)51-43(68-42(52)17-39(66-33)30(26)5)19-41-45(71-51)22-60(74-41)24-47-50(77-60)29(4)21-59(76-47)20-28(3)49-44(75-59)18-40(70-49)36(63)15-32(62)25-61/h26,28-29,31-47,49-57,61-63H,2,5,7-25H2,1,3-4,6H3/t26-,28+,29+,31+,32?,33+,34-,35+,36?,37+,38+,39-,40+,41-,42+,43+,44+,45-,46-,47+,49+,50+,51+,52-,53+,54+,55+,56-,57+,58+,59-,60+/m1/s1Key: FXNFULJVOQMBCW-CGIYHSFGSA-N InChI=1S/C60H86O19/c1-26-13-33-7-9-37-27(2)14-35(65-37)11-12-58-23-46-54(78-58)55-56(72-46)57(79-58)53-38(69-55)10-8-34(67-53)16-48(64)73-52-31(6)51-43(68-42(52)17-39(66-33)30(26)5)19-41-45(71-51)22-60(74-41)24-47-50(77-60)29(4)21-59(76-47)20-28(3)49-44(75-59)18-40(70-49)36(63)15-32(62)25-61/h26,28-29,31-47,49-57,61-63H,2,5,7-25H2,1,3-4,6H3/t26-,28+,29+,31+,32?,33+,34-,35+,36?,37+,38+,39-,40+,41-,42+,43+,44+,45-,46-,47+,49+,50+,51+,52-,53+,54+,55+,56-,57+,58+,59-,60+/m1/s1 InChI=1S/C60H86O19/c1-26-13-33-7-9-37-27(2)14-35(65-37)11-12-58-23-46-54(78-58)55-56(72-46)57(79-58)53-38(69-55)10-8-34(67-53)16-48(64)73-52-31(6)51-43(68-42(52)17-39(66-33)30(26)5)19-41-45(71-51)22-60(74-41)24-47-50(77-60)29(4)21-59(76-47)20-28(3)49-44(75-59)18-40(70-49)36(63)15-32(62)25-61/h26,28-29,31-47,49-57,61-63H,2,5,7-25H2,1,3-4,6H3/t26-,28+,29+,31+,32?,33+,34-,35+,36?,37+,38+,39-,40+,41-,42+,43+,44+,45-,46-,47+,49+,50+,51+,52-,53+,54+,55+,56-,57+,58+,59-,60+/m1/s1Key: FXNFULJVOQMBCW-CGIYHSFGSA-N
SMILES OCC(O)CC(O)1C2O3(C(C)2O1)C(C)4O%10(C4O3)C%11O%12(C)%13OC(=O)C8CC9O76O5(O(7O6C5)9O8)C C%15C/C(=C)(CC%14C(C)\C(=C)(C%13O%12C%11O%10)O%14)O%15
Properties
Chemical formula	C₆₀H₈₆O₁₉
Molar mass	1111.329 g·mol
Except where otherwise noted, data are given for materials in their standard state (at 25 °C , 100 kPa). Infobox references

Tracking categories (test):

SizeSet

Chemical compound