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3'-dephospho-CoA

Properties

Image

Occurences in reactions

MNX_ID

MNXM1104543

	#reac
in my sandbox	0
in MNXref (generic)	11
in models (compartimentalized)	18

formula

C₂₁H₃₃N₇O₁₃P₂S

charge

-2

mass

685.13433

reference

chebi:57328

InChIKey

KDTSHFARGAKYJN-IBOSZNHHSA-L

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

SMILES

CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@@H](O)C(=O)NCCC(=O)NCCS

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:57328 chebi:57328	3'-dephospho-CoA 3'-dephospho-CoA(2-) adenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl] diphosphate}
sabiork.compound:27337 sabiorkM:27337	3'-Dephospho-CoA
metacyc.compound:DEPHOSPHO-COA metacycM:DEPHOSPHO-COA	3'-dephospho-CoA 3-dephospho-CoA dephosphocoenzyme A
reactome:R-ALL-196778 reactomeM:R-ALL-196778 CHEBI:15468 chebi:15468	3'-dephospho-CoA Dephospho-CoA Dephosphocoenzyme A adenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl] dihydrogen diphosphate} dephospho coenzyme A
bigg.metabolite:dpcoa biggM:dpcoa sabiork.compound:1400 sabiorkM:1400	Dephospho-CoA
seed.compound:cpd00655 seedM:cpd00655	Dephospho-CoA 3'-Dephospho-CoA 3'-dephospho-CoA 3-dephospho-CoA Dephosphocoenzyme A dephospho-CoA dephosphocoenzyme A dpcoa
kegg.compound:C00882 keggC:C00882	Dephospho-CoA 3'-Dephospho-CoA Dephosphocoenzyme A
chebi:11793 chebi:14124 chebi:23642 chebi:41614 chebi:4436 biggM:M_dpcoa keggC:M_C00882 seedM:M_cpd00655	secondary/obsolete/fantasy identifier