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3-oxo-5,6-didehydrosuberyl-CoA

MNXM3852 is deprecated and here replaced by MNXM735195
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM735195 Image of MNXM735195
referencechebi:63255
formulaC29H39N7O20P3S
global charge-5
mol weight930.649
InChIKeyIFFFDKYRRUVOFP-NOQDIWQESA-I
InChIInChI=1S/C29H44N7O20P3S/c1-29(2,24(43)27(44)32-8-7-18(38)31-9-10-60-20(41)11-16(37)5-3-4-6-19(39)40)13-53-59(50,51)56-58(48,49)52-12-17-23(55-57(45,46)47)22(42)28(54-17)36-15-35-21-25(30)33-14-34-26(21)36/h3-4,14-15,17,22-24,28,42-43H,5-13H2,1-2H3,(H,31,38)(H,32,44)(H,39,40)(H,48,49)(H,50,51)(H2,30,33,34)(H2,45,46,47)/p-5/t17-,22-,23-,24+,28-/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)CC=CCC(=O)[O-]
MNX internals
InChI (mnx)InChI=1/C29H44N7O20P3S/c1-29(2,24(43)27(44)32-8-7-18(38)31-9-10-60-20(41)11-16(37)5-3-4-6-19(39)40)13-53-59(50,51)56-58(48,49)52-12-17-23(55-57(45,46)47)22(42)28(54-17)36-15-35-21-25(30)33-14-34-26(21)36/h3-4,14-15,17,22-24,28,42-43H,5-13H2,1-2H3,(H,31,38)(H,32,44)(H,39,40)(H,48,49)(H,50,51)(H2,30,33,34)(H2,45,46,47)/b4-3?/t17-,22-,23-,24+,28-/m1/s1 Image of MNXM735195
SMILES (mnx)[CH3:1][C:29]([CH3:2])([CH2:13][O:53][P:59]([OH:50])(=[O:51])[O:56][P:58]([OH:48])(=[O:49])[O:52][CH2:12][C@@H:17]1[C@@H:23]([O:55][P:57]([OH:45])([OH:46])=[O:47])[C@@H:22]([OH:42])[C@H:28]([N:36]2[CH:15]=[N:35][C:21]3=[C:25]([NH2:30])[N:33]=[CH:14][N:34]=[C:26]32)[O:54]1)[C@H:24]([C:27](=[N:32][CH2:8][CH2:7][C:18](=[N:31][CH2:9][CH2:10][S:60][C:20]([CH2:11][C:16]([CH2:5][CH:3]=[CH:4][CH2:6][C:19](=[O:39])[OH:40])=[O:37])=[O:41])[OH:38])[OH:44])[OH:43]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)8
in models (compartimentalized) 4
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:63255
chebi:63255
IFFFDKYRRUVOFP-NOQDIWQESA-I 		3-oxo-5,6-didehydrosuberyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[3-oxo-5,6-dehydro-7-carboxylatoheptanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}
3-oxo-5,6-dehydrosuberyl-CoA pentaanion
3-oxo-5,6-dehydrosuberyl-CoA(5-)

envipath:...74b0f8510d20
envipathM:...74b0f8510d20
IFFFDKYRRUVOFP-NOQDIWQESA-I 		3-Oxo-5,6-dehydrosuberyl-CoA

seed.compound:cpd21184
seedM:cpd21184
IFFFDKYRRUVOFP-NOQDIWQESA-I 		3-Oxo-5,6-dehydrosuberyl-CoA
(5Z)-7-carboxy-3-oxohept-5-enoyl-CoA
3-oxo-5,6-dehydrosuberyl-CoA
3-oxo-5,6-didehydrosuberyl-CoA

kegg.compound:C19945
keggC:C19945
IFFFDKYRRUVOFP-NOQDIWQESA-I 		3-Oxo-5,6-dehydrosuberyl-CoA
3-Oxo-5,6-didehydrosuberoyl-CoA

bigg.metabolite:3oxdhscoa
biggM:3oxdhscoa
IFFFDKYRRUVOFP-NOQDIWQESA-I 		3-oxo-5,6-dehydrosuberyl-CoA
hmdb:HMDB0304148
IFFFDKYRRUVOFP-NOQDIWQESA-I 		3-oxo-5,6-dehydrosuberyl-CoA
(3Z)-8-({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)-6,8-dioxooct-3-enoate
(3Z)-8-({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)-6,8-dioxooct-3-enoic acid
(3Z)-8-({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}sulphanyl)-6,8-dioxooct-3-enoate
(3Z)-8-({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}sulphanyl)-6,8-dioxooct-3-enoic acid
(3Z)-8-({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)-6,8-dioxooct-3-enoic acid
3-oxo-5,6-Didehydrosuberoyl-CoA

CHEBI:63253
chebi:63253
IFFFDKYRRUVOFP-NOQDIWQESA-N 		3-oxo-5,6-dehydrosuberyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[3-oxo-5,6-dehydro-7-carboxyheptanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}

metacyc.compound:CPD0-2364
metacycM:CPD0-2364
IFFFDKYRRUVOFP-NOQDIWQESA-I 		3-oxo-5,6-didehydrosuberyl-CoA
(5Z)-7-carboxy-3-oxohept-5-enoyl-CoA

lipidmaps:LMFA07050236
lipidmapsM:LMFA07050236
IFFFDKYRRUVOFP-NOQDIWQESA-N 		3-oxo-8-carboxy-5-octenoyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[3-oxo-5,6-dehydro-7-carboxyheptanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
3-oxo-5,6-dehydrosuberyl-CoA
CoA 8:3
O3

biggM:M_3oxdhscoa
keggC:M_C19945
seedM:M_cpd21184 		secondary/obsolete/fantasy identifier