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S-adenosyl-4-methylsulfanyl-2-oxobutanoate

PropertiesImage
MNX_IDMNXM733832 Image of MNXM733832
referencemetacycM:S-ADENOSYL-4-METHYLTHIO-2-OXOBUTANOATE
formulaC15H19N5O6S
global charge0
mol weight397.413
InChIKeyUOKVQQMBGVMXPU-BPIXLOBBSA-N
InChIInChI=1S/C15H19N5O6S/c1-27(3-2-7(21)15(24)25)4-8-10(22)11(23)14(26-8)20-6-19-9-12(16)17-5-18-13(9)20/h5-6,8,10-11,14,22-23H,2-4H2,1H3,(H2-,16,17,18,24,25)/t8-,10-,11-,14-,27+/m1/s1
SMILESC[S@@+](CCC(=O)C(=O)[O-])C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O
MNX internals
InChI (mnx)InChI=1/C15H19N5O6S/c1-27(3-2-7(21)15(24)25)4-8-10(22)11(23)14(26-8)20-6-19-9-12(16)17-5-18-13(9)20/h5-6,8,10-11,14,22-23H,2-4H2,1H3,(H2-,16,17,18,24,25)/t8-,10-,11-,14-,27+/m1/s1 Image of MNXM733832
SMILES (mnx)[CH3:1][S@@+:27]([CH2:3][CH2:2][C:7]([C:15]([O-:24])=[O:25])=[O:21])[CH2:4][C@@H:8]1[C@@H:10]([OH:22])[C@@H:11]([OH:23])[C@H:14]([N:20]2[CH:6]=[N:19][C:9]3=[C:12]([NH2:16])[N:17]=[CH:5][N:18]=[C:13]32)[O:26]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)4
in models (compartimentalized) 2
Similar chemical compounds in external resources
IdentifierDescription

metacyc.compound:S-ADENOSYL-4-METHYLTHIO-2-OXOBUTANOATE
metacycM:S-ADENOSYL-4-METHYLTHIO-2-OXOBUTANOATE
UOKVQQMBGVMXPU-BPIXLOBBSA-N 		S-adenosyl-4-methylsulfanyl-2-oxobutanoate
S-adenosyl-4-methylthio-2-oxobutanoate

sabiork.compound:7304
sabiorkM:7304
UOKVQQMBGVMXPU-CJPDYEHRSA-O 		S-Adenosyl-4-methylthio-2-oxobutanoate

kegg.compound:C04425
keggC:C04425
UOKVQQMBGVMXPU-CJPDYEHRSA-O 		S-Adenosyl-4-methylthio-2-oxobutanoate
S-Adenosyl-4-(methylsulfanyl)-2-oxobutanoate

seed.compound:cpd02701
seedM:cpd02701
UOKVQQMBGVMXPU-CJPDYEHRSA-N 		S-Adenosyl-4-methylthio-2-oxobutanoate
S-adenosyl-4-methylsulfanyl-2-oxobutanoate
S-adenosyl-4-methylthio-2-oxobutanoate
amob

CHEBI:16490
chebi:16490
UOKVQQMBGVMXPU-CJPDYEHRSA-N 		S-adenosyl-4-methylsulfanyl-2-oxobutanoate
4-[(5'-adenosyl)(methyl)sulfonio]-2-oxobutanoate
4-[(5'-deoxyadenosin-5'-yl)(methyl)sulfaniumyl]-2-oxobutanoate
4-[(5'-deoxyadenosin-5'-yl)(methyl)sulfonio]-2-oxobutanoate
4-[{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}(methyl)sulfonio]-2-oxobutanoate
S-adenosyl-4-methylthio-2-oxobutanoate
[1-(adenin-9-yl)-1,5-dideoxy-beta-D-ribofuranos-5-yl][(3S)-3-carboxylato-3-oxopropyl](methyl)sulfonium
hmdb:HMDB0304475
UOKVQQMBGVMXPU-CJPDYEHRSA-O 		S-adenosyl-4-methylthio-2-oxobutanoate
(3-Carboxy-3-oxopropyl)(5'-deoxyadenosin-5'-yl)(methyl)sulfonium
(3-Carboxy-3-oxopropyl)(5'-deoxyadenosin-5'-yl)(methyl)sulphonium
S-Adenosyl-4-(methylsulfanyl)-2-oxobutanoate
S-Adenosyl-4-(methylsulfanyl)-2-oxobutanoic acid
S-Adenosyl-4-(methylsulphanyl)-2-oxobutanoate
S-Adenosyl-4-(methylsulphanyl)-2-oxobutanoic acid
S-Adenosyl-4-methylthio-2-oxobutanoate
S-Adenosyl-4-methylthio-2-oxobutanoic acid
{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}(3-carboxy-3-oxopropyl)methylsulfanium
{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}(3-carboxy-3-oxopropyl)methylsulfonium
{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}(3-carboxy-3-oxopropyl)methylsulphonium
{[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}(3-carboxy-3-oxopropyl)methylsulfanium

CHEBI:8944
chebi:8944
UOKVQQMBGVMXPU-CJPDYEHRSA-O 		S-adenosyl-4-methylthio-2-oxobutanoic acid
(3-carboxy-3-oxopropyl)(5'-deoxyadenosin-5'-yl)(methyl)sulfanium
(3-carboxy-3-oxopropyl)(5'-deoxyadenosin-5'-yl)(methyl)sulfonium
S-Adenosyl-4-methylthio-2-oxobutanoate
{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}(3-carboxy-3-oxopropyl)methylsulfonium

chebi:12758
chebi:22033
keggC:M_C04425
seedM:M_cpd02701 		secondary/obsolete/fantasy identifier