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3'-dephospho-CoA(2-)

Go to external page http://purl.obolibrary.org/obo/CHEBI_57328

Dianion of 3'-dephospho-CoA.

Term info

Label

3'-dephospho-CoA(2-)

Synonyms
  • adenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl] diphosphate}
Subsets

3_STAR

IUPAC NAME
adenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl] diphosphate} [ IUPAC ]

charge

-2

formula

C21H33N7O13P2S

has obo namespace

chebi_ontology

has related synonym

3'-dephospho-CoA

id

CHEBI:57328

inchi

InChI=1S/C21H35N7O13P2S/c1-21(2,16(32)19(33)24-4-3-12(29)23-5-6-44)8-39-43(36,37)41-42(34,35)38-7-11-14(30)15(31)20(40-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-32,44H,3-8H2,1-2H3,(H,23,29)(H,24,33)(H,34,35)(H,36,37)(H2,22,25,26)/p-2/t11-,14-,15-,16+,20-/m1/s1

inchikey

KDTSHFARGAKYJN-IBOSZNHHSA-L

mass

685.53800

monoisotopicmass

685.13433

smiles

CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCS