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octanedioyl-CoA

PropertiesImage
MNX_IDMNXM1101921 Image of MNXM1101921
referencechebi:76317
formulaC29H43N7O19P3S
global charge-5
mol weight918.682
InChIKeyDBCRIBJPCBKAME-NOQDIWQESA-I
InChIInChI=1S/C29H48N7O19P3S/c1-29(2,24(42)27(43)32-10-9-18(37)31-11-12-59-20(40)8-6-4-3-5-7-19(38)39)14-52-58(49,50)55-57(47,48)51-13-17-23(54-56(44,45)46)22(41)28(53-17)36-16-35-21-25(30)33-15-34-26(21)36/h15-17,22-24,28,41-42H,3-14H2,1-2H3,(H,31,37)(H,32,43)(H,38,39)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/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)CCCCCCC(=O)[O-]
MNX internals
InChI (mnx)InChI=1/C29H48N7O19P3S/c1-29(2,24(42)27(43)32-10-9-18(37)31-11-12-59-20(40)8-6-4-3-5-7-19(38)39)14-52-58(49,50)55-57(47,48)51-13-17-23(54-56(44,45)46)22(41)28(53-17)36-16-35-21-25(30)33-15-34-26(21)36/h15-17,22-24,28,41-42H,3-14H2,1-2H3,(H,31,37)(H,32,43)(H,38,39)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/t17-,22-,23-,24+,28-/m1/s1 Image of MNXM1101921
SMILES (mnx)[CH3:1][C:29]([CH3:2])([CH2:14][O:52][P:58]([OH:49])(=[O:50])[O:55][P:57]([OH:47])(=[O:48])[O:51][CH2:13][C@@H:17]1[C@@H:23]([O:54][P:56]([OH:44])([OH:45])=[O:46])[C@@H:22]([OH:41])[C@H:28]([N:36]2[CH:16]=[N:35][C:21]3=[C:25]([NH2:30])[N:33]=[CH:15][N:34]=[C:26]32)[O:53]1)[C@H:24]([C:27](=[N:32][CH2:10][CH2:9][C:18](=[N:31][CH2:11][CH2:12][S:59][C:20]([CH2:8][CH2:6][CH2:4][CH2:3][CH2:5][CH2:7][C:19](=[O:38])[OH:39])=[O:40])[OH:37])[OH:43])[OH:42]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)10
in models (compartimentalized) 9
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:76317
chebi:76317
DBCRIBJPCBKAME-NOQDIWQESA-I 		octanedioyl-CoA
3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-carboxylatoheptanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}
octanedioyl-CoA(5-)
octanedioyl-coenzyme A(5-)
suberoyl-CoA(5-)
suberoyl-coenzyme A(5-)

SLM:000389483
slm:000389483
DBCRIBJPCBKAME-NOQDIWQESA-I 		Octanedioyl-CoA

bigg.metabolite:sbcoa
biggM:sbcoa
DBCRIBJPCBKAME-NOQDIWQESA-I 		Suberyl-CoA
octadioyl-CoA

CHEBI:76352
chebi:76352
DBCRIBJPCBKAME-NOQDIWQESA-N 		octanedioyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-carboxyheptanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
octanedioyl-coenzyme A
suberoyl-CoA
suberoyl-coenzyme A
hmdb:HMDB0301485
DBCRIBJPCBKAME-NOQDIWQESA-I 		octanedioyl-CoA
8-({2-[(3-{[4-({[({[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)-8-oxooctanoate
8-({2-[(3-{[4-({[({[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)-8-oxooctanoate
8-({2-[(3-{[4-({[({[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)-8-oxooctanoic acid
8-({2-[3-(3-{[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido)propanamido]ethyl}sulfanyl)-8-oxooctanoic acid
8-{[2-(3-{3-[({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido}propanamido)ethyl]sulfanyl}-8-oxooctanoic acid

vmhM:sbcoa
vmhmetabolite:sbcoa
DBCRIBJPCBKAME-NOQDIWQESA-I 		suberylcoa

biggM:M_sbcoa
vmhM:M_sbcoa 		secondary/obsolete/fantasy identifier