Structure database (LMSD)

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LM IDLMFA07050324
Common NameGlutaryl-CoA
Systematic Name3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(4-carboxybutanoyl)
sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl]
dihydrogen diphosphate}
Synonyms4-carboxybutanoyl-CoA;4-carboxybutanoyl-coenzyme A;coenzyme A, S-(hydrogen
pentanedioate);glutaryl-coenzyme A
Exact Mass
881.1469 (neutral)    Calculate m/z:
FormulaC26H42N7O19P3S
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 5:1;O2
PubChem CID3081383
KEGG IDC00527
HMDB IDHMDB01339
CHEBI ID15524
SWISSLIPIDS IDSLM:000389476
InChIKeySYKWLIJQEHRDNH-CKRMAKSASA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C26H42N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h12-14,19-21,25,38-39H,3-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t14-,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(=O)CCCC(O)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
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MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms56Rings3Aromatic Rings2Rotatable Bonds24
 van der Waals
Molecular Volume
700.37Topological Polar
Surface Area
403.00Hydrogen
Bond Donors
10Hydrogen
Bond Acceptors
23
 logP2.17Molar
Refractivity
192.53