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hexanedioyl-CoA

MNXM730676 is deprecated and here replaced by MNXM1104115
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1104115 Image of MNXM1104115
referencechebi:76327
formulaC27H39N7O19P3S
global charge-5
mol weight890.628
InChIKeySPNAEHGLBRRCGL-BIEWRJSYSA-I
InChIInChI=1S/C27H44N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h13-15,20-22,26,39-40H,3-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/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)CCCCC(=O)[O-]
MNX internals
InChI (mnx)InChI=1/C27H44N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h13-15,20-22,26,39-40H,3-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/t15-,20-,21-,22+,26-/m1/s1 Image of MNXM1104115
SMILES (mnx)[CH3:1][C:27]([CH3:2])([CH2:12][O:50][P:56]([OH:47])(=[O:48])[O:53][P:55]([OH:45])(=[O:46])[O:49][CH2:11][C@@H:15]1[C@@H:21]([O:52][P:54]([OH:42])([OH:43])=[O:44])[C@@H:20]([OH:39])[C@H:26]([N:34]2[CH:14]=[N:33][C:19]3=[C:23]([NH2:28])[N:31]=[CH:13][N:32]=[C:24]32)[O:51]1)[C@H:22]([C:25](=[N:30][CH2:8][CH2:7][C:16](=[N:29][CH2:9][CH2:10][S:57][C:18]([CH2:6][CH2:4][CH2:3][CH2:5][C:17](=[O:36])[OH:37])=[O:38])[OH:35])[OH:41])[OH:40]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)16
in models (compartimentalized) 10
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:76327
chebi:76327
SPNAEHGLBRRCGL-BIEWRJSYSA-I 		hexanedioyl-CoA
3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-carboxylatopentanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}
adipoyl-CoA(5-)
adipoyl-coenzyme A(5-)
hexanedioyl-CoA(5-)
hexanedioyl-coenzyme A(5-)

bigg.metabolite:adpcoa
biggM:adpcoa
SPNAEHGLBRRCGL-BIEWRJSYSA-I 		Adipoyl-CoA
5-Carboxypentanoyl-CoA
hmdb:HMDB0004047
SPNAEHGLBRRCGL-BIEWRJSYSA-N 		Adipoyl-CoA
5-Carboxypentanoyl-CoA
5-Carboxypentanoyl-coenzyme A
6-[(2-{3-[(2R)-3-[({[({[(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)methyl]-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-6-oxohexanoic acid
Adipoyl-coenzyme A
Adipyl-CoA
S-(Hydrogen hexanedioate
S-(Hydrogen hexanedioate)CoA
S-(Hydrogen hexanedioate)coenzyme A
S-(Hydrogen hexanedioic acid

lipidmaps:LMFA07050284
lipidmapsM:LMFA07050284
SPNAEHGLBRRCGL-BIEWRJSYSA-N 		Adipoyl-CoA
6-[(2-{3-[(2R)-3-[({[({[(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)methyl]-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-6-oxohexanoic acid
CoA 6:1
O2

sabiork.compound:20699
sabiorkM:20699
kegg.compound:C14143
keggC:C14143
SPNAEHGLBRRCGL-BIEWRJSYSA-N 		Adipyl-CoA
5-Carboxypentanoyl-CoA

seed.compound:cpd09842
seedM:cpd09842
SPNAEHGLBRRCGL-BIEWRJSYSA-I 		Adipyl-CoA
5-Carboxypentanoyl-CoA
C6:0-CARBOXYCOA

SLM:000389481
slm:000389481
SPNAEHGLBRRCGL-BIEWRJSYSA-I 		Hexanedioyl-CoA

CHEBI:34528
chebi:34528
SPNAEHGLBRRCGL-BIEWRJSYSA-N 		adipoyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(5-carboxypentanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
5-Carboxypentanoyl-CoA
5-carboxypentanoyl-coenzyme A
Adipyl-CoA
adipoyl-coenzyme A

metacyc.compound:CPD-25448
metacycM:CPD-25448
SPNAEHGLBRRCGL-BIEWRJSYSA-I 		adipoyl-CoA
5-carboxypentanoyl-CoA
5-carboxypentanoyl-coenzyme A
adipoyl-coenzyme A
adipyl-CoA

vmhM:adpcoa
vmhmetabolite:adpcoa
SPNAEHGLBRRCGL-BIEWRJSYSA-I 		adipoylcoa
4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol

hmdb:HMDB04047
biggM:M_adpcoa
keggC:M_C14143
seedM:M_cpd09842
vmhM:M_adpcoa 		secondary/obsolete/fantasy identifier