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3-hydroxybenzoyl-CoA

PropertiesImage
MNX_IDMNXM1307 Image of MNXM1307
referencechebi:57342
formulaC28H36N7O18P3S
global charge-4
mol weight883.616
InChIKeyJTBCMZVWWNFUFR-TYHXJLICSA-J
InChIInChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-7-6-18(37)30-8-9-57-27(41)15-4-3-5-16(36)10-15)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/h3-5,10,13-14,17,20-22,26,36,38-39H,6-9,11-12H2,1-2H3,(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)c1cccc(O)c1
MNX internals
InChI (mnx)InChI=1/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-7-6-18(37)30-8-9-57-27(41)15-4-3-5-16(36)10-15)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/h3-5,10,13-14,17,20-22,26,36,38-39H,6-9,11-12H2,1-2H3,(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 MNXM1307
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][PH:56]([SH:57])=[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)8
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:57342
chebi:57342
JTBCMZVWWNFUFR-TYHXJLICSA-J 		3-hydroxybenzoyl-CoA
3'-phosphonatoadenosine 5'-[3-(3-hydroxy-4-{[3-({2-[(3-hydroxybenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl) diphosphate]
3-hydroxybenzoyl-CoA tetraanion
3-hydroxybenzoyl-CoA(4-)
3-hydroxybenzoyl-coenzyme A(4-)

sabiork.compound:7797
sabiorkM:7797
kegg.compound:C05195
keggC:C05195
JTBCMZVWWNFUFR-TYHXJLICSA-N 		3-Hydroxybenzoyl-CoA

seed.compound:cpd03090
seedM:cpd03090
JTBCMZVWWNFUFR-TYHXJLICSA-J 		3-Hydroxybenzoyl-CoA
3-hydroxybenzoyl-CoA

metacyc.compound:CPD-264
metacycM:CPD-264
JTBCMZVWWNFUFR-TYHXJLICSA-J 		3-hydroxybenzoyl-CoA

CHEBI:15484
chebi:15484
JTBCMZVWWNFUFR-TYHXJLICSA-N 		3-hydroxybenzoyl-CoA
3'-phosphoadenosine 5'-[3-(3-hydroxy-4-{[3-({2-[(3-hydroxybenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl) dihydrogen diphosphate]
3-Hydroxybenzoyl-CoA
3-hydroxybenzoyl-coenzyme A
m-hydroxybenzoyl-CoA
m-hydroxybenzoyl-coenzyme A

chebi:11829
chebi:1539
chebi:20065
keggC:M_C05195
seedM:M_cpd03090 		secondary/obsolete/fantasy identifier