Structure database (LMSD)

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LM IDLMFA07050153
Common Name(S)-3-hydroxybutanoyl-CoA
Systematic Name3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-
hydroxybutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-
oxobutyl] dihydrogen diphosphate}
Synonyms(3S)-3-hydroxybutanoyl-CoA;(S)-3-hydroxybutyroyl-CoA;L(+)-3-hydroxybutyroyl-
CoA;L(+)-β-hydroxybutyroyl-CoA;L-3-hydroxybutanoyl-CoA
Exact Mass
853.1520 (neutral)    Calculate m/z:
FormulaC25H42N7O18P3S
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl CoAs [FA0705]
PubChem CID9543037
CHEBI ID15453
SWISSLIPIDS IDSLM:000001032
InChIKeyQHHKKMYHDBRONY-VKBDFPRVSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2
,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-
17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28
,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,14+,18+,19+,20-,24+/m0/s1
SMILES[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[C@@H](O)C)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
MS Spectra-     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms54Rings3Aromatic Rings2Rotatable Bonds22
 van der Waals
Molecular Volume
676.92Topological Polar
Surface Area
385.93Hydrogen
Bond Donors
10Hydrogen
Bond Acceptors
22
 logP1.97Molar
Refractivity
187.86