Search MNXref
 Feedback

3-oxoadipyl-CoA

MNXM1264 is deprecated and here replaced by MNXM1105939
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1105939 Image of MNXM1105939
referencechebi:57348
formulaC27H37N7O20P3S
global charge-5
mol weight904.611
InChIKeyVKKKAAPGXHWXOO-BIEWRJSYSA-I
InChIInChI=1S/C27H42N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-13,15,20-22,26,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/p-5/t15-,20-,21-,22+,26-/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)CC(=O)CCC(=O)[O-]
MNX internals
InChI (mnx)InChI=1/C27H42N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-13,15,20-22,26,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t15-,20-,21-,22+,26-/m1/s1 Image of MNXM1105939
SMILES (mnx)[CH3:1][C:27]([CH3:2])([CH2:11][O:51][P:57]([OH:48])(=[O:49])[O:54][P:56]([OH:46])(=[O:47])[O:50][CH2:10][C@@H:15]1[C@@H:21]([O:53][P:55]([OH:43])([OH:44])=[O:45])[C@@H:20]([OH:40])[C@H:26]([N:34]2[CH:13]=[N:33][C:19]3=[C:23]([NH2:28])[N:31]=[CH:12][N:32]=[C:24]32)[O:52]1)[C@H:22]([C:25](=[N:30][CH2:6][CH2:5][C:16](=[N:29][CH2:7][CH2:8][S:58][C:18]([CH2:9][C:14]([CH2:3][CH2:4][C:17](=[O:37])[OH:38])=[O:35])=[O:39])[OH:36])[OH:42])[OH:41]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)7
in models (compartimentalized) 7
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:57348
chebi:57348
VKKKAAPGXHWXOO-BIEWRJSYSA-I 		3-oxoadipyl-CoA
3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(5-carboxylato-3-oxopentanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}
3-oxoadipyl-CoA(5-)

bigg.metabolite:oxadpcoa
biggM:oxadpcoa
sabiork.compound:6080
sabiorkM:6080
VKKKAAPGXHWXOO-BIEWRJSYSA-N 		3-Oxoadipyl-CoA

seed.compound:cpd01507
seedM:cpd01507
VKKKAAPGXHWXOO-BIEWRJSYSA-I 		3-Oxoadipyl-CoA
3-keto-adipyl-coa
3-ketoadipyl-CoA
3-oxoadipyl-CoA
beta-Ketoadipyl-CoA
beta-ketoadipyl-CoA
oxadpcoa

vmhM:oxadpcoa
vmhmetabolite:oxadpcoa
VKKKAAPGXHWXOO-BIEWRJSYSA-I 		3-Oxoadipyl-CoA
6-({2-[(3-{[(2R)-4-({[({[(2R,3S,4R,5R)-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-dime
hmdb:HMDB0060378
VKKKAAPGXHWXOO-BIEWRJSYSA-N 		3-Oxoadipyl-CoA
6-({2-[(3-{[(2R)-4-({[({[(2R,3S,4R,5R)-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)-4,6-dioxohexanoic acid
6-({2-[(3-{[(2R)-4-[({[(2R,3S,4R,5R)-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)-4,6-dioxohexanoic acid
S-(5-Carboxy-3-oxopentanoyl)-coenzyme A
b-Ketoadipyl-CoA
beta-Ketoadipyl-CoA
beta-ketoadipyl-CoA

kegg.compound:C02232
keggC:C02232
VKKKAAPGXHWXOO-BIEWRJSYSA-N 		3-Oxoadipyl-CoA
beta-Ketoadipyl-CoA

metacyc.compound:3-KETO-ADIPYL-COA
metacycM:3-KETO-ADIPYL-COA
VKKKAAPGXHWXOO-BIEWRJSYSA-I 		3-oxoadipoyl-CoA
3-keto-adipyl-coa
3-ketoadipyl-CoA
3-oxoadipyl-CoA
beta-ketoadipyl-CoA

CHEBI:15490
chebi:15490
VKKKAAPGXHWXOO-BIEWRJSYSA-N 		3-oxoadipyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(5-carboxy-3-oxopentanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
3-Oxoadipyl-CoA
S-(5-carboxy-3-oxopentanoyl)-coenzyme A
beta-Ketoadipyl-CoA

lipidmaps:LMFA07050237
lipidmapsM:LMFA07050237
VKKKAAPGXHWXOO-BIEWRJSYSA-N 		3-oxoadipyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(5-carboxy-3-oxopentanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
CoA 6:2
O3
S-(5-carboxy-3-oxopentanoyl)-coenzyme A

hmdb:HMDB60378
chebi:11872
chebi:1632
chebi:20164
biggM:M_oxadpcoa
keggC:M_C02232
seedM:M_cpd01507
vmhM:M_oxadpcoa 		secondary/obsolete/fantasy identifier