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This is an old revision of this page, as edited by Beetstra (talk | contribs) at 12:33, 15 February 2012 (Saving copy of the {{chembox}} taken from revid 474054531 of page Coenzyme_A for the Chem/Drugbox validation project (updated: 'ChEMBL', 'ChEBI').). The present address (URL) is a permanent link to this revision, which may differ significantly from the current revision.

Revision as of 12:33, 15 February 2012 by Beetstra (talk | contribs) (Saving copy of the {{chembox}} taken from revid 474054531 of page Coenzyme_A for the Chem/Drugbox validation project (updated: 'ChEMBL', 'ChEBI').)(diff) ← Previous revision | Latest revision (diff) | Newer revision → (diff)
This page contains a copy of the infobox ({{chembox}}) taken from revid 474054531 of page Coenzyme_A with values updated to verified values.
WikiProject Chemicals/Chembox validation/VerifiedDataSandbox
Identifiers
CAS Number
3D model (JSmol)
ChemSpider
DrugBank
KEGG
MeSH Coenzyme+A
PubChem CID
UNII
InChI
  • InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16?,20-/m1/s1Key: RGJOEKWQDUBAIZ-DRCCLKDXSA-N
  • InChI=1/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16?,20-/m1/s1Key: RGJOEKWQDUBAIZ-DRCCLKDXBU
SMILES
  • O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC3O(n2cnc1c(ncnc12)N)(O)3OP(=O)(O)O
Properties
Chemical formula C21H36N7O16P3S
Molar mass 767.535
Except where otherwise noted, data are given for materials in their standard state (at 25 °C , 100 kPa). ☒N verify (what is  ?) Infobox references
Tracking categories (test):
Chemical compound