Structure database (LMSD)

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LM IDLMFA07050355
Common NameOctanoyl-CoA
Systematic Name{[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy({3-hydroxy-2,2-
dimethyl-3-[(2-{[2-(octanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy})
phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
Synonyms-
Exact Mass
893.2197 (neutral)    Calculate m/z:
FormulaC29H50N7O17P3S
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl CoAs [FA0705]
PubChem CID445344
KEGG IDC01944
HMDB IDHMDB01070
CHEBI ID15533
SWISSLIPIDS IDSLM:000000707
InChIKeyKQMZYOXOBSXMII-CECATXLMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C29H50N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24
(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)
36-17-35-21-25(30)33-16-34-26(21)36/h16-18,22-24,28,39-40H,4-15H2,1-3H3,(H,31,37
)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,22-,23-,24+,28-/m1/s
1
SMILESC([C@@](C)(C)[C@](C(=O)NCCC(=O)NCCSC(CCCCCCC)=O)(O)[H])OP(O)(OP(O)(=O)OC[C@@H]1[
C@H]([C@H]([C@@H](O1)N1C=NC2C(=NC=NC1=2)N)O)OP(O)(O)=O)=O
MS Spectra-     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms57Rings3Aromatic Rings2Rotatable Bonds26
 van der Waals
Molecular Volume
737.33Topological Polar
Surface Area
365.70Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
21
 logP4.28Molar
Refractivity
204.42