Structure database (LMSD)

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LM IDLMFA07050100
Common Name(1-hydroxycyclohexyl)acetyl-CoA
Systematic Name3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(1-hydroxycyclohexyl)
acetyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl]
dihydrogen diphosphate}
Synonyms-
Exact Mass
907.1989 (neutral)    Calculate m/z:
FormulaC29H48N7O18P3S
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 CID11966147
CHEBI ID15448
InChIKeyPWNCFVRYBIYOCK-SVHODSNWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C29H48N7O18P3S/c1-28(2,23(40)26(41)32-9-6-18(37)31-10-11-58-19(38)12-29
(42)7-4-3-5-8-29)14-51-57(48,49)54-56(46,47)50-13-17-22(53-55(43,44)45)21(39)27(
52-17)36-16-35-20-24(30)33-15-34-25(20)36/h15-17,21-23,27,39-40,42H,3-14H2,1-2H3
,(H,31,37)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t17-,21-,22-,23+
,27-/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(CC2(O)CCCCC2)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms58Rings4Aromatic Rings2Rotatable Bonds22
 van der Waals
Molecular Volume
733.76Topological Polar
Surface Area
385.93Hydrogen
Bond Donors
10Hydrogen
Bond Acceptors
22
 logP3.29Molar
Refractivity
204.21