Structure Database (LMSD)

Common Name
(S)-3-hydroxyisobutyryl-CoA
Systematic Name
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2S)-3-hydroxy-2-methylpropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms
  • (S)-3-hydroxy-2-methylpropanoyl-coenzyme A
  • (S)-3-hydroxy-2-methylpropionyl-coenzyme A
  • (S)-3-hydroxyisobutanoyl-CoA
  • (S)-3-hydroxyisobutanoyl-coenzyme A
  • (S)-3-hydroxyisobutyryl-coenzyme A
LM ID
LMFA07050157
Status
Active
Exact Mass
Calculate m/z
853.151999
Formula
Abbrev


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MDLMOL SDF CSV TSV
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Main

Classification

String Representations

InChiKey (Click to copy)
WWEOGFZEFHPUAM-UQCJFRAESA-N
InChi (Click to copy)
InChI=1S/C25H42N7O18P3S/c1-13(8-33)24(38)54-7-6-27-15(34)4-5-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,14+,17+,18+,19-,23+/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)CO)=O)C)O1)N1C=NC2C(N)=NC=NC1=2

References

Other Databases

KEGG ID
HMDB ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 3
Aromatic Rings 2
Rotatable Bonds 22
Van der Waals Molecular Volume 676.92
Topological Polar Surface Area 385.93
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 22
logP 1.83
Molar Refractivity 187.79

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Created at
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Updated at
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