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2-hydroxybenzoyl-CoA

PropertiesImage
MNX_IDMNXM1364304 Image of MNXM1364304
referencechebi:67148
formulaC28H36N7O18P3S
global charge-4
mol weight883.616
InChIKeyYTKKDFTVSNSVEE-TYHXJLICSA-J
InChIInChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-6,13-14,17,20-22,26,36,38-39H,7-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/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)c1ccccc1O
MNX internals
InChI (mnx)InChI=1/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-6,13-14,17,20-22,26,36,38-39H,7-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1 Image of MNXM1364304
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=[PH:56]([SH:57])[P:54]=[P:55][O:52]=[O: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)11
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:67148
chebi:67148
YTKKDFTVSNSVEE-TYHXJLICSA-J 		2-hydroxybenzoyl-CoA
2-hydroxybenzoyl-CoA(4-)
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxybenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}
o-hydroxybenzoyl-CoA(4-)
o-hydroxybenzoyl-coenzyme A(4-)
salicoyl-CoA tetraanion
salicoyl-CoA(4-)
salicoyl-coenzyme A(4-)

kegg.compound:C20394
keggC:C20394
YTKKDFTVSNSVEE-TYHXJLICSA-N 		2-Hydroxybenzoyl-CoA
Salicoyl-CoA

seed.compound:cpd23245
seedM:cpd23245
YTKKDFTVSNSVEE-TYHXJLICSA-J 		2-hydroxybenzoyl-CoA
2-Hydroxybenzoyl-CoA
2-hydroxybenzoyl-coenzyme A
Salicoyl-CoA
salicoyl-CoA
salicoyl-coenzyme A
salicyl-CoA
salicyloyl-CoA

reactome:R-ALL-159557
reactomeM:R-ALL-159557
CHEBI:32587
chebi:32587
YTKKDFTVSNSVEE-TYHXJLICSA-N 		2-hydroxybenzoyl-CoA
2-hydroxybenzoyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxybenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
o-hydroxybenzoyl-CoA
o-hydroxybenzoyl-coenzyme A
salicoyl-CoA
salicoyl-coenzyme A

lipidmaps:LMFA07050367
lipidmapsM:LMFA07050367
YTKKDFTVSNSVEE-TYHXJLICSA-N 		Salicyl CoA
CoA 7:4
O
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2-hydroxyphenyl)carbonylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
hmdb:HMDB0011636
YTKKDFTVSNSVEE-TYHXJLICSA-N 		Salicyloyl-CoA
(2-Hydroxybenzoyl)-CoA
(2-Hydroxybenzoyl)-coenzyme A
(O-Hydroxybenzoyl)-coenzyme A
2-Hydroxybenzoyl-CoA
2-Hydroxybenzoyl-coenzyme A
2-hydroxybenzoyl-coa
O-Hydroxybenzoyl-CoA
O-Hydroxybenzoyl-coenzyme A
S-(2-Hydroxybenzoate
S-(2-Hydroxybenzoate)CoA
S-(2-Hydroxybenzoate)coenzyme A
S-(2-Hydroxybenzoic acid
S-Salicylate (8ci)CoA
S-Salicylate (8ci)coenzyme A
Salicoyl-CoA
Salicoyl-coenzyme A
Salicyl-CoA
Salicyl-coenzyme A
Salicyloyl-coenzyme A
Thio-salicylic acid S-ester with coenzyme A
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-[(2-{[2-(2-hydroxybenzoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

metacyc.compound:CPD-12112
metacycM:CPD-12112
YTKKDFTVSNSVEE-TYHXJLICSA-J 		salicyl-CoA
2-hydroxybenzoyl-CoA
2-hydroxybenzoyl-coenzyme A
salicoyl-CoA
salicoyl-coenzyme A
salicyloyl-CoA

hmdb:HMDB11636
keggC:M_C20394
seedM:M_cpd23245 		secondary/obsolete/fantasy identifier