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This is an old revision of this page, as edited by Beetstra (talk | contribs) at 17:26, 16 February 2012 (Saving copy of the {{chembox}} taken from revid 432146328 of page 2-Methylacetoacetyl-CoA for the Chem/Drugbox validation project (updated: 'CASNo').). The present address (URL) is a permanent link to this revision, which may differ significantly from the current revision.

Revision as of 17:26, 16 February 2012 by Beetstra (talk | contribs) (Saving copy of the {{chembox}} taken from revid 432146328 of page 2-Methylacetoacetyl-CoA for the Chem/Drugbox validation project (updated: 'CASNo').)(diff) ← Previous revision | Latest revision (diff) | Newer revision → (diff)
This page contains a copy of the infobox ({{chembox}}) taken from revid 432146328 of page 2-Methylacetoacetyl-CoA with values updated to verified values.
WikiProject Chemicals/Chembox validation/VerifiedDataSandbox
Names
IUPAC name S-methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-methyl-3-oxobutanethioate
Identifiers
3D model (JSmol)
ChemSpider
MeSH 2-methylacetoacetyl-coenzyme+A
PubChem CID
InChI
  • InChI=1S/C26H42N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-13,15,18-20,24,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t13?,15-,18-,19-,20-,24-/m1/s1Key: NHNODHRSCRALBF-JGCWONBBSA-N
  • InChI=1/C26H42N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-13,15,18-20,24,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t13?,15-,18-,19-,20-,24-/m1/s1Key: NHNODHRSCRALBF-JGCWONBBBK
SMILES
  • CC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC3O(n2cnc1c(N)ncnc12)(O)3OP(O)(O)=O
Properties
Chemical formula C26H42N7O18P3S
Molar mass 865.63 g/mol
Except where otherwise noted, data are given for materials in their standard state (at 25 °C , 100 kPa). checkY verify (what is  ?) Infobox references
Tracking categories (test):
Chemical compound