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oxalyl-CoA

PropertiesImage
MNX_IDMNXM618 Image of MNXM618
referencechebi:57388
formulaC23H31N7O19P3S
global charge-5
mol weight834.52
InChIKeyQVXMZFTWJVBUHP-IBOSZNHHSA-I
InChIInChI=1S/C23H36N7O19P3S/c1-23(2,16(33)19(34)26-4-3-12(31)25-5-6-53-22(37)21(35)36)8-46-52(43,44)49-51(41,42)45-7-11-15(48-50(38,39)40)14(32)20(47-11)30-10-29-13-17(24)27-9-28-18(13)30/h9-11,14-16,20,32-33H,3-8H2,1-2H3,(H,25,31)(H,26,34)(H,35,36)(H,41,42)(H,43,44)(H2,24,27,28)(H2,38,39,40)/p-5/t11-,14-,15-,16+,20-/m1/s1
SMILESCC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(=O)[O-]
MNX internals
InChI (mnx)InChI=1/C23H36N7O19P3S/c1-23(2,16(33)19(34)26-4-3-12(31)25-5-6-53-22(37)21(35)36)8-46-52(43,44)49-51(41,42)45-7-11-15(48-50(38,39)40)14(32)20(47-11)30-10-29-13-17(24)27-9-28-18(13)30/h9-11,14-16,20,32-33H,3-8H2,1-2H3,(H,25,31)(H,26,34)(H,35,36)(H,41,42)(H,43,44)(H2,24,27,28)(H2,38,39,40)/t11-,14-,15-,16+,20-/m1/s1 Image of MNXM618
SMILES (mnx)[CH3:1][C:23]([CH3:2])([CH2:8][O:46][P:52]([OH:43])(=[O:44])[O:49][P:51]([OH:41])(=[O:42])[O:45][CH2:7][C@@H:11]1[C@@H:15]([O:48][P:50]([OH:38])([OH:39])=[O:40])[C@@H:14]([OH:32])[C@H:20]([N:30]2[CH:10]=[N:29][C:13]3=[C:17]([NH2:24])[N:27]=[CH:9][N:28]=[C:18]32)[O:47]1)[C@H:16]([C:19](=[N:26][CH2:4][CH2:3][C:12](=[N:25][CH2:5][CH2:6][S:53][C:22]([C:21]([OH:35])=[O:36])=[O:37])[OH:31])[OH:34])[OH:33]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)8
in models (compartimentalized) 8
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:57388
chebi:57388
QVXMZFTWJVBUHP-IBOSZNHHSA-I 		oxalyl-CoA
oxalyl-CoA pentaanion
oxalyl-CoA(5-)
oxalyl-coenzyme A(5-)

bigg.metabolite:oxalcoa
biggM:oxalcoa
sabiork.compound:2014
sabiorkM:2014
kegg.compound:C00313
keggC:C00313
QVXMZFTWJVBUHP-IBOSZNHHSA-N 		Oxalyl-CoA

seed.compound:cpd00262
seedM:cpd00262
QVXMZFTWJVBUHP-IBOSZNHHSA-I 		Oxalyl-CoA
CoA-oxalate
oxalcoa
oxalyl-CoA

vmhM:oxcoa
vmhmetabolite:oxcoa
QVXMZFTWJVBUHP-IBOSZNHHSA-N 		oxalyl-CoA

lipidmaps:LMFA07050357
lipidmapsM:LMFA07050357
QVXMZFTWJVBUHP-IBOSZNHHSA-N 		oxalyl-CoA
3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(oxalylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl} dihydrogen diphosphate)
CoA 2:1
O2

CHEBI:15535
chebi:15535
QVXMZFTWJVBUHP-IBOSZNHHSA-N 		oxalyl-CoA
3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(oxalylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl} dihydrogen diphosphate)
OXALYL-COENZYME A
Oxalyl-CoA

metacyc.compound:OXALYL-COA
metacycM:OXALYL-COA
QVXMZFTWJVBUHP-IBOSZNHHSA-I 		oxalyl-CoA
CoA-oxalate

chebi:14707
chebi:233756
chebi:25738
chebi:49814
chebi:7817
biggM:M_oxalcoa
keggC:M_C00313
seedM:M_cpd00262
vmhM:M_oxcoa 		secondary/obsolete/fantasy identifier