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(3S)-citramalyl-CoA

MNXM1251 is deprecated and here replaced by MNXM163785
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM163785 Image of MNXM163785
referencechebi:58668
formulaC26H37N7O20P3S
global charge-5
mol weight892.6
InChIKeyXYGOWHUIVNMEIA-XBVYHAPZSA-I
InChIInChI=1S/C26H42N7O20P3S/c1-25(2,19(37)22(38)29-5-4-14(34)28-6-7-57-15(35)8-26(3,41)24(39)40)10-50-56(47,48)53-55(45,46)49-9-13-18(52-54(42,43)44)17(36)23(51-13)33-12-32-16-20(27)30-11-31-21(16)33/h11-13,17-19,23,36-37,41H,4-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/p-5/t13-,17-,18-,19+,23-,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)C[C@](C)(O)C(=O)[O-]
MNX internals
InChI (mnx)InChI=1/C26H42N7O20P3S/c1-25(2,19(37)22(38)29-5-4-14(34)28-6-7-57-15(35)8-26(3,41)24(39)40)10-50-56(47,48)53-55(45,46)49-9-13-18(52-54(42,43)44)17(36)23(51-13)33-12-32-16-20(27)30-11-31-21(16)33/h11-13,17-19,23,36-37,41H,4-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/t13-,17-,18-,19+,23-,26+/m1/s1 Image of MNXM163785
SMILES (mnx)[CH3:1][C:25]([CH3:2])([CH2:10][O:50][P:56]([OH:47])(=[O:48])[O:53][P:55]([OH:45])(=[O:46])[O:49][CH2:9][C@@H:13]1[C@@H:18]([O:52][P:54]([OH:42])([OH:43])=[O:44])[C@@H:17]([OH:36])[C@H:23]([N:33]2[CH:12]=[N:32][C:16]3=[C:20]([NH2:27])[N:30]=[CH:11][N:31]=[C:21]32)[O:51]1)[C@H:19]([C:22](=[N:29][CH2:5][CH2:4][C:14](=[N:28][CH2:6][CH2:7][S:57][C:15]([CH2:8][C@@:26]([CH3:3])([C:24](=[O:39])[OH:40])[OH:41])=[O:35])[OH:34])[OH:38])[OH:37]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)8
in models (compartimentalized) 7
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:58668
chebi:58668
XYGOWHUIVNMEIA-XBVYHAPZSA-I 		(3S)-citramalyl-CoA
(3S)-citramalyl-CoA(5-)
3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3S)-3-carboxylato-3-hydroxybutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}

kegg.compound:C01011
keggC:C01011
XYGOWHUIVNMEIA-XBVYHAPZSA-N 		(3S)-Citramalyl-CoA
(3S)-3-Carboxy-3-hydroxybutanoyl-CoA
(S)-Citramalyl-CoA
L-Citramalyl-CoA

SLM:000598034
slm:000598034
XYGOWHUIVNMEIA-XBVYHAPZSA-I 		(3S)-citramalyl-CoA

vmhM:citmcoa_L
vmhmetabolite:citmcoa_L
XYGOWHUIVNMEIA-XBVYHAPZSA-I 		(3S)-citramalyl-CoA(5-)

CHEBI:36882
chebi:36882
XYGOWHUIVNMEIA-XBVYHAPZSA-N 		(3S)-citramalyl-CoA
(3S)-Citramalyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3S)-3-carboxy-3-hydroxybutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
L-Citramalyl-CoA

lipidmaps:LMFA07050119
lipidmapsM:LMFA07050119
XYGOWHUIVNMEIA-XBVYHAPZSA-N 		(3S)-citramalyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3S)-3-carboxy-3-hydroxybutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
CoA 5:1
O3

metacyc.compound:CPD-627
metacycM:CPD-627
XYGOWHUIVNMEIA-XBVYHAPZSA-I 		(3S)-citramalyl-CoA
L-citramalyl-CoA

seed.compound:cpd36725
seedM:cpd36725
XYGOWHUIVNMEIA-NOUMMWROSA-I 		CPD-15844

seed.compound:cpd00671
seedM:cpd00671
kegg.compound:C00904
keggC:C00904
XYGOWHUIVNMEIA-NOUMMWROSA-I
XYGOWHUIVNMEIA-NOUMMWROSA-N 		Citramalyl-CoA

bigg.metabolite:citmcoa__L
biggM:citmcoa__L
XYGOWHUIVNMEIA-XBVYHAPZSA-I 		L-Citramalyl-CoA
hmdb:HMDB0006345
XYGOWHUIVNMEIA-XBVYHAPZSA-N 		L-Citramalyl-CoA
(2S)-4-({2-[(3-{[(2R)-4-({[({[(2R,4S,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)-2-hydroxy-2-methyl-4-oxobutanoate
(2S)-4-({2-[(3-{[(2R)-4-({[({[(2R,4S,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)-2-hydroxy-2-methyl-4-oxobutanoate
(2S)-4-({2-[(3-{[(2R)-4-({[({[(2R,4S,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)-2-hydroxy-2-methyl-4-oxobutanoic acid
(2S)-4-[(2-{3-[(2R)-3-[({[({[(2R,4S,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]-2-hydroxy-2-methyl-4-oxobutanoic acid
(2S)-4-[(2-{3-[(2R)-3-{[({[(2R,4S,5R)-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]-2-hydroxy-2-methyl-4-oxobutanoic acid
(3S)-Citramalyl-CoA
(3S)-Citramalyl-coenzyme A

sabiork.compound:3915
sabiorkM:3915
XYGOWHUIVNMEIA-XBVYHAPZSA-N 		L-Citramalyl-CoA
(3S)-Citramalyl-CoA

seed.compound:cpd00743
seedM:cpd00743
XYGOWHUIVNMEIA-XBVYHAPZSA-I 		L-Citramalyl-CoA
(3S)-Citramalyl-CoA
(3S)-citramalyl-CoA
(S)-Citramalyl-CoA
L-citramalyl-CoA

CHEBI:15457
chebi:15457
XYGOWHUIVNMEIA-NOUMMWROSA-N 		citramalyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-carboxy-3-hydroxybutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Citramalyl-CoA

CHEBI:57320
chebi:57320
XYGOWHUIVNMEIA-NOUMMWROSA-I 		citramalyl-CoA
3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-carboxylato-3-hydroxybutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl]diphosphate}
citramalyl-CoA(5-)

metacyc.compound:CPD-15844
metacycM:CPD-15844
XYGOWHUIVNMEIA-NOUMMWROSA-I 		citramalyl-CoA
DL-citramalyl-CoA

hmdb:HMDB06345
chebi:10890
chebi:13998
chebi:18571
chebi:215
chebi:23320
chebi:3726
biggM:M_citmcoa__L
keggC:M_C00904
keggC:M_C01011
seedM:M_cpd00671
seedM:M_cpd00743
seedM:M_cpd36725
vmhM:M_citmcoa_L 		secondary/obsolete/fantasy identifier