Structure Database (LMSD)
Common Name
(1-hydroxycyclohexyl)acetyl-CoA
Systematic Name
3'-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
LM ID
LMFA07050100
Formula
Exact Mass
Calculate m/z
907.198949
Sum Composition
Status
Active
3D model of (1-hydroxycyclohexyl)acetyl-CoA
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
String Representations
InChiKey (Click to copy)
PWNCFVRYBIYOCK-SVHODSNWSA-N
InChi (Click to copy)
InChI=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 (Click to copy)
[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
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
58
Rings
4
Aromatic Rings
2
Rotatable Bonds
22
Van der Waals Molecular Volume
733.76
Topological Polar Surface Area
385.93
Hydrogen Bond Donors
10
Hydrogen Bond Acceptors
22
logP
3.29
Molar Refractivity
204.21
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Created at
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Updated at
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