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2,3-diene-Valproic acid-CoA

PropertiesImageOccurences in reactions
MNX_IDMNXM150350Image of MNXM150350
#reac
in my sandbox 0
in MNXref (generic)0
in models (compartimentalized) 0
formulaC29H47N7O17P3S
charge0
mass890.1962
referencehmdb:HMDB0060723
InChIKeyHHTBSDBEURXGDY-SBRPTYDJSA-N
InChIInChI=1S/C29H47N7O17P3S/c1-5-7-17(8-6-2)28(41)57-12-11-31-19(37)9-10-32-26(40)23(39)29(3,4)14-50-56(47,48)53-55(45,46)49-13-18-22(52-54(42,43)44)21(38)27(51-18)36-16-35-20-24(30)33-15-34-25(20)36/h5,7-8,15-18,21-23,27,38-39H,6,9-14H2,1-4H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/b7-5+/t17?,18-,21-,22-,23?,27-/m0/s1
SMILESC/C=C/C([CH]CC)C(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1OP(=O)(O)O
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 Deprecated MNXref IDs graph
Similar chemical compounds in external resources
IdentifierDescription
hmdb:HMDB0060723 2,3-diene-Valproic acid-CoA
1-({2-[(3-{[4-({[({[(2S,3R,4S,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-1-oxo-2-[(1E)-prop-1-en-1-yl]pentan-3-yl
1-[(2-{[3-({4-[({[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-1,2-dihydroxy-3,3-dimethylbutylidene}amino)-1-hydroxypropylidene]amino}ethyl)sulfanyl]-1-oxo-2-[(1E)-prop-1-en-1-yl]pentan-3-yl
2,3-Diene-valproate-CoA
hmdb:HMDB60723 secondary/obsolete/fantasy identifier