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benzoyl-CoA

PropertiesImage
MNX_IDMNXM1363941 Image of MNXM1363941
referencechebi:57369
formulaC28H36N7O17P3S
global charge-4
mol weight867.617
InChIKeyVEVJTUNLALKRNO-TYHXJLICSA-J
InChIInChI=1S/C28H40N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h3-7,14-15,17,20-22,26,37-38H,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-4/t17-,20-,21-,22+,26-/m1/s1
SMILESCC(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-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1
MNX internals
InChI (mnx)InChI=1/C28H40N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h3-7,14-15,17,20-22,26,37-38H,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22+,26-/m1/s1 Image of MNXM1363941
SMILES (mnx)[C@@H:1]1([O:38]2[O:39]3=[O:41]([O:43]=[O:40]2)[O:44]([OH:47])=[O:46][O:45]=[O:42]3)[CH2:2][C@@H:4]([NH:32][CH2:25][N:31]([CH2:24][N:30]([CH2:23][CH2:17][C:19]([CH3:18])([CH3:20])[C@@H:21]([C:16]([CH2:14][CH2:12][CH2:13][C:10]([CH2:9][CH2:7][CH2:8][O:48][O:50](=[O:49])[O:51]2=[P:54][P:55]=[SH:56][O:52]=[P:53]2)=[CH2:11])=[CH2:15])[CH3:22])(=[CH2:26])[CH3:27])(=[CH2:28])[NH2:29])[C@@H:5]([NH:33][O:36]([NH2:34])([NH2:35])=[O:37])[C@H:3]1[CH3:6]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)74
in models (compartimentalized) 11
Similar chemical compounds in external resources
IdentifierDescription

reactome:R-ALL-159447
reactomeM:R-ALL-159447
CHEBI:57369
chebi:57369
VEVJTUNLALKRNO-TYHXJLICSA-J 		benzoyl-CoA
3'-phosphonatoadenosine 5'-(3-{(3R)-4-[(3-{[2-(benzoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} diphosphate)
benzoyl-CoA tetraanion
benzoyl-CoA(4-)
benzoyl-coenzyme A(4-)

bigg.metabolite:bzcoa
biggM:bzcoa
VEVJTUNLALKRNO-TYHXJLICSA-J 		Benzoyl Coenzyme A

bigg.metabolite:benzcoa
biggM:benzcoa
VEVJTUNLALKRNO-TYHXJLICSA-N 		Benzoyl-CoA
hmdb:HMDB0002252
VEVJTUNLALKRNO-TYHXJLICSA-N 		Benzoyl-CoA
Benzoyl CoA
Benzoyl coenzyme A
Benzoyl-S-coenzyme A
Benzoyl-coenzyme A
Benzoyl-coenzyme A, 14C-labeled
S-Benzoate coenzyme A
S-Benzoic acid coenzyme A
S-Benzoyl-coenzyme A
benzoyl-coa
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-[(2-{[2-(benzoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

seed.compound:cpd00401
seedM:cpd00401
VEVJTUNLALKRNO-TYHXJLICSA-J 		Benzoyl-CoA
S-Benzoate coenzyme A
S-benzoate coenzyme A
benzoyl-CoA
benzoyl-S-CoA

kegg.compound:C00512
keggC:C00512
VEVJTUNLALKRNO-TYHXJLICSA-N 		Benzoyl-CoA
S-Benzoyl-coenzyme A

sabiork.compound:2067
sabiorkM:2067
VEVJTUNLALKRNO-TYHXJLICSA-N 		Benzoyl-CoA
S-benzoate Coenzyme A

vmhM:bzcoa
vmhM:bzcoa
vmhmetabolite:bzcoa
vmhmetabolite:bzcoa
VEVJTUNLALKRNO-VBDPZXIHSA-J 		Benzoyl-CoA
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-[(2-{[2-(benzoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phos

CHEBI:15515
chebi:15515
VEVJTUNLALKRNO-TYHXJLICSA-N 		benzoyl-CoA
3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(benzoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)
Benzoyl-CoA
S-Benzoate coenzyme A
S-benzoyl-coenzyme A
benzoyl coenzyme A
benzoyl-S-coenzyme A
benzoyl-coenzyme A

metacyc.compound:BENZOYLCOA
metacycM:BENZOYLCOA
VEVJTUNLALKRNO-TYHXJLICSA-J 		benzoyl-CoA
S-benzoate coenzyme A
benzoyl-S-CoA

hmdb:HMDB02252
chebi:13882
chebi:13883
chebi:22735
chebi:8952
biggM:M_benzcoa
biggM:M_bzcoa
keggC:M_C00512
seedM:M_cpd00401
vmhM:M_bzcoa 		secondary/obsolete/fantasy identifier