Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help

43Q

Summary
Name:(3S)-1,3-dihydroxy-4-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}-2-methylbut-2-ylium, carbokation intermediate
Formula:C5 H13 O9 P2
Formal charge:1
Formula weight:279.099 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(3S)-1,3-dihydroxy-4-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}-2-methylbut-2-ylium
OpenEye OEToolkits1.7.6[(2S)-3-methyl-2,4-bis(oxidanyl)butyl] phosphono hydrogen phosphate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01OP(OP(=O)(O)OCC([C+](C)CO)O)(O)=O
InChIInChI1.03InChI=1S/C5H12O9P2/c1-4(2-6)5(7)3-13-16(11,12)14-15(8,9)10/h5-7H,2-3H2,1H3,(H2-,8,9,10,11,12)/p+1/t5-/m1/s1
InChIKeyInChI1.03NBNBDNPPGPBHHB-RXMQYKEDSA-O
SMILES_CANONICALCACTVS3.385C[C+](CO)[C@H](O)CO[P](O)(=O)O[P](O)(O)=O
SMILESCACTVS3.385C[C+](CO)[CH](O)CO[P](O)(=O)O[P](O)(O)=O
SMILES_CANONICALOpenEye OEToolkits1.7.6C[C+](CO)[C@@H](COP(=O)(O)OP(=O)(O)O)O
SMILESOpenEye OEToolkits1.7.6C[C+](CO)C(COP(=O)(O)OP(=O)(O)O)O

222624

數據於2024-07-17公開中

PDB statisticsPDBj update infoContact PDBjnumon