Structure Database (LMSD)

Common Name
(2S,3S)-3-hydroxy-2-methylbutanoyl-CoA
Systematic Name
3S-hydroxy-2S-methylbutanoyl-CoA
Synonyms
  • (2S,3S)-3-hydroxy-2-methylbutanoyl-coenzyme A
  • (S,S)-3-hydroxy-2-methylbutanoyl-coenzyme A
  • (S,S)-3-hydroxy-2-methylbutyryl-coenzyme A
LM ID
LMFA07050109
Status
Active
Exact Mass
Calculate m/z
867.167649
Formula
Abbrev


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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
PEKYNTFSOBAABV-LQUDNSJZSA-N
InChi (Click to copy)
InChI=1S/C26H44N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-15,18-20,24,34,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t13-,14-,15+,18+,19+,20-,24+/m0/s1
SMILES (Click to copy)
[C@@H]1([C@H](O)[C@H](OP(=O)(O)O)[C@@H](COP(O)(=O)OP(O)(=O)OCC(C)([C@@H](O)C(=O)NCCC(=O)NCCSC([C@@H](C)[C@@H](O)C)=O)C)O1)N1C=NC2C(N)=NC=NC1=2

References

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 3
Aromatic Rings 2
Rotatable Bonds 22
Van der Waals Molecular Volume 694.22
Topological Polar Surface Area 385.93
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 22
logP 2.22
Molar Refractivity 192.40

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Created at
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Updated at
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