Structure database (LMSD)

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LM IDLMFA07050339
Common NameLactyl-CoA
Systematic Name{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-
3-hydroxy-3-{[2-({2-[(2-hydroxypropanoyl)sulfanyl]ethyl}carbamoyl)
ethyl]carbamoyl}-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)
oxolan-3-yl]oxy}phosphonic acid
Synonyms-
Exact Mass
839.1363 (neutral)    Calculate m/z:
FormulaC24H40N7O18P3S
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]
PubChem CID3081970
KEGG IDC00827
HMDB IDHMDB0002346
CHEBI ID15529
InChIKeyVIWKEBOLLIEAIL-FBMOWMAESA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C24H40N7O18P3S/c1-12(32)23(37)53-7-6-26-14(33)4-5-27-21(36)18(35)24(2,3
)9-46-52(43,44)49-51(41,42)45-8-13-17(48-50(38,39)40)16(34)22(47-13)31-11-30-15-
19(25)28-10-29-20(15)31/h10-13,16-18,22,32,34-35H,4-9H2,1-3H3,(H,26,33)(H,27,36)
(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/t12?,13-,16-,17-,18+,22-/m1/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(=O)C(O)C)C)O1)N1C=NC2C(N)=NC=NC1=2
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms53Rings3Aromatic Rings2Rotatable Bonds21
 van der Waals
Molecular Volume
659.62Topological Polar
Surface Area
385.93Hydrogen
Bond Donors
10Hydrogen
Bond Acceptors
22
 logP1.58Molar
Refractivity
183.24