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Revision as of 16:24, 9 January 2012 editBeetstra (talk \| contribs)Edit filter managers, Administrators172,031 edits Saving copy of the {{chembox}} taken from revid 469831220 of page Ammonia_borane for the Chem/Drugbox validation project (updated: 'ChemSpiderID', 'StdInChI', 'StdInChIKey', 'CASNo').← Previous edit		Revision as of 16:24, 9 January 2012 edit undoBeetstra (talk \| contribs)Edit filter managers, Administrators172,031 edits Saving copy of the {{chembox}} taken from revid 469888543 of page CHAPS_detergent for the Chem/Drugbox validation project (updated: 'StdInChI', 'StdInChIKey').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		\| Verifiedfields = changed
		⚫	\| verifiedrevid = 459989405
	\| Watchedfields = changed
			\| ImageFile = CHAPS.png
⚫	\| verifiedrevid = ~~399507923~~
			\| ImageName = Structural formula of CHAPS detergent
	\| ImageFile = Ammonia-borane-from-xtal-3D-balls.png
			\| PIN = 3--1-<br />
⚫	\| ~~ImageFile_Ref~~ = {{~~chemboximage~~\|correct\|??}}
			propanesulfonate
	\| ImageSize = 121
			\| SystematicName = 3-{Dimethyl[3-(4-{5,9,16-trihydroxy-2,15-<br />
	\| ImageName = Ball and stick model of ammonia borane
			dimethyltetracyclo<br />
	\| IUPACName = Ammonia borane
			heptadecan-14-yl}pentanamido)propyl]<br />
	\| OtherNames = Borazane
			azaniumyl}propane-1-sulfonate
			\| OtherNames = 3-{Dimethyl[3-(4-{5,9,16-trihydroxy-2,15-<br />
			dimethyltetracyclo<br />
			heptadecan-14-yl}pentanamido)propyl]aminio}<br />
			propane-1-sulfonate
	\| Section1 = {{Chembox Identifiers		\| Section1 = {{Chembox Identifiers
			\| Abbreviations = CHAPS
⚫	\| ~~CASNo_Ref~~ = {{~~cascite~~\|correct\|??}}
			\| InChI = 1/C32H58N2O7S/c1-21(8-11-29(38)33-14-6-15-34(4,5)16-7-17-42(39,40)41)24-9-10-25-30-26(20-28(37)32(24,25)3)31(2)13-12-23(35)18-22(31)19-27(30)36/h21-28,30,35-37H,6-20H2,1-5H3,(H-,33,38,39,40,41)/t21-,22+,23-,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1
	\| CASNo = <!-- blanked - oldvalue: 13774-81-7 -->
			\| InChIKey = UMCMPZBLKLEWAF-BCTGSCMUBQ
⚫	\| PubChem = ~~419330~~
			\| SMILES1 = S(=O)(=O)CCC(C)(C)CCCNC(=O)CC(C)4CC32(1((C(O)CC1)C2O)C)C(O)34C
⚫	\| PubChem_Ref = {{Pubchemcite~~\|correct\|pubchem~~}}
			\| InChI1 = 1S/C32H58N2O7S/c1-21(8-11-29(38)33-14-6-15-34(4,5)16-7-17-42(39,40)41)24-9-10-25-30-26(20-28(37)32(24,25)3)31(2)13-12-23(35)18-22(31)19-27(30)36/h21-28,30,35-37H,6-20H2,1-5H3,(H-,33,38,39,40,41)/t21-,22+,23-,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1
⚫	\| ChemSpiderID = ~~371215~~
			\| InChIKey1 = UMCMPZBLKLEWAF-BCTGSCMUSA-N
⚫	\| ChemSpiderID_Ref = {{chemspidercite\|~~changed~~\|chemspider}}
	\| ~~SMILES~~ =		\| CASNo = 75621-03-3
		⚫	\| CASNo_Ref = {{cascite\|correct\|CAS}}
	\| SMILES1 =
		⚫	\| ChEMBL_Ref = {{ebicite\|correct\|EBI}}
	\| StdInChI = 1S/BH3.H3N/h2*1H3
			\| ChEMBL = 450950
⚫	\| StdInChI_Ref = {{stdinchicite\|changed\|chemspider}}
		⚫	\| PubChem = 107670
⚫	\| StdInChIKey = ~~WZMUUWMLOCZETI~~-~~UHFFFAOYSA~~-N
		⚫	\| PubChem_Ref = {{Pubchemcite}}
⚫	\| StdInChIKey_Ref = {{stdinchicite\|changed\|chemspider}}
			\| PubChem1 = 24883538
			\| PubChem1_Comment = (),(5''R'',7''S'',<br />
			16''S'')
			\| PubChem1_Ref = {{Pubchemcite}}
			\| PubChem2 = 10371606
			\| PubChem2_Comment = (),(1''S'',5''R'',11''S'',<br />
			16''S'')
			\| PubChem2_Ref = {{Pubchemcite}}
			\| PubChem3 = 25244640
			\| PubChem3_Comment = (4''R''),(2''S'',5''R'',7''S'',<br />
			15''R'',16''S'')
			\| PubChem3_Ref = {{Pubchemcite}}
			\| PubChem4 = 18397788
			\| PubChem4_Comment = (4''R''),(2''S'',5''R'',<br />
			14''R'',15''R'',16''S'')
			\| PubChem4_Ref = {{Pubchemcite}}
			\| PubChem5 = 9895216
			\| PubChem5_Comment = (4''S''),<br />
			(2''S'',5''R'',14''R'',15''S'',16''S'')
			\| PubChem5_Ref = {{Pubchemcite}}
		⚫	\| ChemSpiderID = 96843
		⚫	\| ChemSpiderID_Ref = {{chemspidercite\|correct\|chemspider}}
			\| KEGG_Ref = {{keggcite\|correct\|kegg}}
			\| KEGG = C11321
			\| MeSHName = 3-((3-Cholamidopropyl)dimethylammonium)-1-propanesulfonate
			\| SMILES = CC(CCC(=O)NCCC(C)(C)CCCS()(=O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C
		⚫	\| StdInChI_Ref = {{stdinchicite\|changed\|chemspider}}
			\| StdInChI = 1S/C32H58N2O7S/c1-21(8-11-29(38)33-14-6-15-34(4,5)16-7-17-42(39,40)41)24-9-10-25-30-26(20-28(37)32(24,25)3)31(2)13-12-23(35)18-22(31)19-27(30)36/h21-28,30,35-37H,6-20H2,1-5H3,(H-,33,38,39,40,41)/t21-,22+,23-,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1
		⚫	\| StdInChIKey_Ref = {{stdinchicite\|changed\|chemspider}}
		⚫	\| StdInChIKey = UMCMPZBLKLEWAF-BCTGSCMUSA-N
	}}		}}
	\| Section2 = {{Chembox Properties		\| Section2 = {{Chembox Properties
			\| C=32\|H=58\|N=2\|O=7\|S=1
	\| H = 6
	\| B = 1		\| LogP = -4.32 (predicted)}}
	\| N = 1
	\| ExactMass = 31.059329663 g mol<sup>-1</sup>
	\| Appearance = Colorless solid
	\| Density = 0.780 g cm<sup>-3</sup>
	\| MeltingPtC = 104
	}}
	\| Section3 = {{Chembox Structure
	\| CrystalStruct = I4mm (orthorhombic, < 200K)(tetragonal, >200K)
	\| Coordination = Tetragonal at B and N
	\| MolShape = Tetrahydral at B and N
	\| Dipole = 5.2 D
	}}
	\| Section4 = {{Chembox Hazards
	\| RPhrases = {{R5}}
	\| SPhrases = {{S14}}, {{S15}}, {{S26}}, {{S36/37/39}}
	}}
	\| Section8 = {{Chembox Related
	\| OtherCpds = ]<br />
	]<br />
	]<br />
	]<br />
	}}
	}}		}}

Revision as of 16:24, 9 January 2012

This page contains a copy of the infobox ({{chembox}}) taken from revid 469888543 of page CHAPS_detergent with values updated to verified values.

{{Chembox | Verifiedfields = changed | verifiedrevid = 459989405 | ImageFile = CHAPS.png | ImageName = Structural formula of CHAPS detergent | PIN = 3--1-
propanesulfonate | SystematicName = 3-{Dimethyl[3-(4-{5,9,16-trihydroxy-2,15-
dimethyltetracyclo
heptadecan-14-yl}pentanamido)propyl]
azaniumyl}propane-1-sulfonate | OtherNames = 3-{Dimethyl[3-(4-{5,9,16-trihydroxy-2,15-
dimethyltetracyclo
heptadecan-14-yl}pentanamido)propyl]aminio}
propane-1-sulfonate | Section1 = ! colspan=2 style="background: #f8eaba; text-align: center;" |Identifiers

CAS Number

75621-03-3

3D model (JSmol)

| Abbreviations | CHAPS |-

| ChEMBL

ChEMBL450950

|- | ChemSpider

96843

| KEGG

C11321

|- | MeSH | 3-((3-Cholamidopropyl)dimethylammonium)-1-propanesulfonate |-

PubChem CID

107670
24883538 (),(5R,7S,
16S)
10371606 (),(1S,5R,11S,
16S)
25244640 (4R),(2S,5R,7S,
15R,16S)
18397788 (4R),(2S,5R,
14R,15R,16S)
9895216 (4S),
(2S,5R,14R,15S,16S)

| colspan="2" |

InChI

InChI=1S/C32H58N2O7S/c1-21(8-11-29(38)33-14-6-15-34(4,5)16-7-17-42(39,40)41)24-9-10-25-30-26(20-28(37)32(24,25)3)31(2)13-12-23(35)18-22(31)19-27(30)36/h21-28,30,35-37H,6-20H2,1-5H3,(H-,33,38,39,40,41)/t21-,22+,23-,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1Key: UMCMPZBLKLEWAF-BCTGSCMUSA-N
InChI=1/C32H58N2O7S/c1-21(8-11-29(38)33-14-6-15-34(4,5)16-7-17-42(39,40)41)24-9-10-25-30-26(20-28(37)32(24,25)3)31(2)13-12-23(35)18-22(31)19-27(30)36/h21-28,30,35-37H,6-20H2,1-5H3,(H-,33,38,39,40,41)/t21-,22+,23-,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1Key: UMCMPZBLKLEWAF-BCTGSCMUBQ
InChI=1S/C32H58N2O7S/c1-21(8-11-29(38)33-14-6-15-34(4,5)16-7-17-42(39,40)41)24-9-10-25-30-26(20-28(37)32(24,25)3)31(2)13-12-23(35)18-22(31)19-27(30)36/h21-28,30,35-37H,6-20H2,1-5H3,(H-,33,38,39,40,41)/t21-,22+,23-,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1Key: UMCMPZBLKLEWAF-BCTGSCMUSA-N

| colspan="2" |

SMILES

CC(CCC(=O)NCCC(C)(C)CCCS()(=O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C
S(=O)(=O)CCC(C)(C)CCCNC(=O)CC(C)4CC32(1((C(O)CC1)C2O)C)C(O)34C

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

Chemical formula

| C₃₂H₅₈N₂O₇S

|- | Molar mass

| 614.88 g·mol

| log P | -4.32 (predicted) |- }}