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S-Adenosyl-4-methylthio-2-oxobutanoate

MNXM3090 is deprecated and here replaced by MNXM733831
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM733831 Image of MNXM733831
referencebiggM:amob
formulaC15H19N5O6S
global charge-1
mol weight397.413
InChIKeyPNFQAIMFHXGARL-UHFFFAOYSA-M
InChIInChI=1S/C15H20N5O6S/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,(H,24,25)(H2,16,17,18)/p-1
SMILESC[S](CCC(=O)C(=O)[O-])CC1OC(N2C=NC3=C2N=CN=C3N)C(O)C1O
MNX internals
InChI (mnx)InChI=1/C15H20N5O6S/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,(H,24,25)(H2,16,17,18)/t8?,10?,11?,14? Image of MNXM733831
SMILES (mnx)[CH3:1][S:27]([CH2:3][CH2:2][C:7]([C:15]([OH:24])=[O:25])=[O:21])[CH2:4][CH:8]1[CH:10]([OH:22])[CH:11]([OH:23])[CH: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)3
in models (compartimentalized) 3
Similar chemical compounds in external resources
IdentifierDescription

bigg.metabolite:amob
biggM:amob
vmhM:amob
vmhmetabolite:amob
PNFQAIMFHXGARL-UHFFFAOYSA-M 		S-Adenosyl-4-methylthio-2-oxobutanoate

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