Structure database (LMSD)

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LM IDLMFA07050269
Common Name5-hydroxypentanoyl-CoA
Systematic Name3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(5-hydroxypentanoyl)
sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen
diphosphate}
Synonyms5-hydroxypentanoyl-coenzyme A;5-hydroxyvaleryl-CoA;5-hydroxyvaleryl-coenzyme
A;δ-hydroxypentanoyl-CoA;δ-hydroxypentanoyl-coenzyme A;δ-hydroxyvaleryl-CoA;δ-
hydroxyvaleryl-coenzyme A;ω-hydroxypentanoyl-CoA;ω-hydroxypentanoylcoenzyme
A;ω-hydroxyvaleryl-CoA;ω-hydroxyvaleryl-coenzyme A
Exact Mass
867.1676 (neutral)    Calculate m/z:
FormulaC26H44N7O18P3S
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl CoAs [FA0705]
Alternative ClassesUnsaturated fatty acids[FA0103], Branched fatty acids[FA0102], Hydroxy fatty acids[FA0105], Amino fatty acids[FA0110], Carbocyclic fatty acids[FA0114]
AbbrevCoA 5:0;O
PubChem CID11966136
CHEBI ID15501
InChIKeyAMSWDUXCNHIVFP-ZMHDXICWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C26H44N7O18P3S/c1-26(2,21(38)24(39)29-7-6-16(35)28-8-10-55-17(36)5-3-4-9-34)12-48-54(45,46)51-53(43,44)47-11-15-20(50-52(40,41)42)19(37)25(49-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,34,37-38H,3-12H2,1-2H3,(H,28,35)(H,29,39)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t15-,19-,20-,21+,25-/m1/s1
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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(CCCCO)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms55Rings3Aromatic Rings2Rotatable Bonds24
 van der Waals
Molecular Volume
694.22Topological Polar
Surface Area
385.93Hydrogen
Bond Donors
10Hydrogen
Bond Acceptors
22
 logP2.36Molar
Refractivity
192.47