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Revision as of 18:44, 9 January 2012 editBeetstra (talk | contribs)Edit filter managers, Administrators172,031 edits Saving copy of the {{chembox}} taken from revid 444132760 of page Taurocholic_acid for the Chem/Drugbox validation project (updated: '').← Previous edit Revision as of 18:45, 9 January 2012 edit undoBeetstra (talk | contribs)Edit filter managers, Administrators172,031 edits Saving copy of the {{chembox}} taken from revid 444133032 of page Tautomycin for the Chem/Drugbox validation project (updated: 'ChEMBL', '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 = Tautomycin.png
| verifiedrevid = 402679583
| ImageSize =
| Name = Taurocholic acid
| IUPACName = -1,7-dioxaspiroundecan-2-yl]-3,7-dihydroxy-1-isopropyl-2-methoxy-6-methyl-5-oxo-undecyl] (3R)-3-hydroxy-3-(4-methyl-2,5-dioxo-3-furyl)propanoate
⚫ | ImageFile = Taurocholic acid.png
| ImageSize = 200px | OtherNames =
| ImageName = Taurocholic acid
| IUPACName =2-{amino}ethanesulfonic acid
| Section1 = {{Chembox Identifiers | Section1 = {{Chembox Identifiers
| InChI = 1/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 | InChI = 1S/C41H66O13/c1-21(2)36(51-34(47)20-31(45)35-27(8)39(48)52-40(35)49)38(50-10)32(46)19-30(44)26(7)29(43)13-11-24(5)37-25(6)16-18-41(54-37)17-15-23(4)33(53-41)14-12-22(3)28(9)42/h21-26,29,31-33,36-38,43,45-46H,11-20H2,1-10H3/t22-,23+,24+,25-,26-,29-,31+,32+,33-,36+,37-,38+,41+/m0/s1
| InChIKey1 = RFCWHQNNCOJYTR-IRCAEPKSSA-N
| InChIKey = WBWWGRHZICKQGZ-HZAMXZRMBW
| InChI1 = 1S/C41H66O13/c1-21(2)36(51-34(47)20-31(45)35-27(8)39(48)52-40(35)49)38(50-10)32(46)19-30(44)26(7)29(43)13-11-24(5)37-25(6)16-18-41(54-37)17-15-23(4)33(53-41)14-12-22(3)28(9)42/h21-26,29,31-33,36-38,43,45-46H,11-20H2,1-10H3/t22-,23+,24+,25-,26-,29-,31+,32+,33-,36+,37-,38+,41+/m0/s1
| StdInChI_Ref = {{stdinchicite|correct|chemspider}}
⚫ | CASNo =
| StdInChI = 1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1
⚫ | ChEMBL = 505512
| StdInChIKey_Ref = {{stdinchicite|correct|chemspider}}
⚫ | PubChem = 440646
⚫ | StdInChIKey = WBWWGRHZICKQGZ-HZAMXZRMSA-N
⚫ | ChemSpiderID = 389529
| CASNo_Ref = {{cascite|correct|CAS}}
⚫ | StdInChIKey = RFCWHQNNCOJYTR-IRCAEPKSSA-N
⚫ | CASNo = 81-24-3
⚫ | SMILES = O=C\1OC(=O)/C(=C/1C)(O)CC(=O)O(C(C)C)(OC)(O)CC(=O)(C)(O)CC(3O2(O((C)CC2)CC(C(=O)C)C)CC3C)C
⚫ | ChEMBL = 224867
| StdInChI = 1S/C41H66O13/c1-21(2)36(51-34(47)20-31(45)35-27(8)39(48)52-40(35)49)38(50-10)32(46)19-30(44)26(7)29(43)13-11-24(5)37-25(6)16-18-41(54-37)17-15-23(4)33(53-41)14-12-22(3)28(9)42/h21-26,29,31-33,36-38,43,45-46H,11-20H2,1-10H3/t22-,23+,24+,25-,26-,29-,31+,32+,33-,36+,37-,38+,41+/m0/s1
| ChemSpiderID_Ref = {{chemspidercite|correct|chemspider}}
⚫ | ChemSpiderID = 6423
⚫ | PubChem = 6675
| ChEBI = 28865
⚫ | SMILES = C(CCC(=O)NCCS(=O)(=O)O)1CC21((C32(C43(CC(C4)O)C)O)O)C
}} }}
| Section2 = {{Chembox Properties | Section2 = {{Chembox Properties
| Formula = C41H66O13
|C=26|H=45|N=1|O=7|S=1
| MolarMass = 515.7058 g/mol | MolarMass = 766.95
| Density = | Appearance =
| MeltingPtC = 125.0 | Density =
| BoilingPt = | MeltingPt =
| BoilingPt =
| Solubility =
}}
| Section3 = {{Chembox Hazards
| MainHazards =
| FlashPt =
| Autoignition =
}} }}
}} }}

Revision as of 18:45, 9 January 2012

This page contains a copy of the infobox ({{chembox}}) taken from revid 444133032 of page Tautomycin with values updated to verified values.
WikiProject Chemicals/Chembox validation/VerifiedDataSandbox
Names
IUPAC name -1,7-dioxaspiroundecan-2-yl]-3,7-dihydroxy-1-isopropyl-2-methoxy-6-methyl-5-oxo-undecyl] (3R)-3-hydroxy-3-(4-methyl-2,5-dioxo-3-furyl)propanoate
Identifiers
3D model (JSmol)
ChEMBL
ChemSpider
PubChem CID
InChI
  • InChI=1S/C41H66O13/c1-21(2)36(51-34(47)20-31(45)35-27(8)39(48)52-40(35)49)38(50-10)32(46)19-30(44)26(7)29(43)13-11-24(5)37-25(6)16-18-41(54-37)17-15-23(4)33(53-41)14-12-22(3)28(9)42/h21-26,29,31-33,36-38,43,45-46H,11-20H2,1-10H3/t22-,23+,24+,25-,26-,29-,31+,32+,33-,36+,37-,38+,41+/m0/s1Key: RFCWHQNNCOJYTR-IRCAEPKSSA-N
  • InChI=1S/C41H66O13/c1-21(2)36(51-34(47)20-31(45)35-27(8)39(48)52-40(35)49)38(50-10)32(46)19-30(44)26(7)29(43)13-11-24(5)37-25(6)16-18-41(54-37)17-15-23(4)33(53-41)14-12-22(3)28(9)42/h21-26,29,31-33,36-38,43,45-46H,11-20H2,1-10H3/t22-,23+,24+,25-,26-,29-,31+,32+,33-,36+,37-,38+,41+/m0/s1
  • InChI=1S/C41H66O13/c1-21(2)36(51-34(47)20-31(45)35-27(8)39(48)52-40(35)49)38(50-10)32(46)19-30(44)26(7)29(43)13-11-24(5)37-25(6)16-18-41(54-37)17-15-23(4)33(53-41)14-12-22(3)28(9)42/h21-26,29,31-33,36-38,43,45-46H,11-20H2,1-10H3/t22-,23+,24+,25-,26-,29-,31+,32+,33-,36+,37-,38+,41+/m0/s1Key: RFCWHQNNCOJYTR-IRCAEPKSSA-N
SMILES
  • O=C\1OC(=O)/C(=C/1C)(O)CC(=O)O(C(C)C)(OC)(O)CC(=O)(C)(O)CC(3O2(O((C)CC2)CC(C(=O)C)C)CC3C)C
Properties
Chemical formula C41H66O13
Molar mass 766.95
Except where otherwise noted, data are given for materials in their standard state (at 25 °C , 100 kPa). Infobox references
Chemical compound