Structure Database (LMSD)
Common Name
2-hydroxy-4-isopropenylcyclohexane-1-carbonyl-CoA
Systematic Name
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[2-hydroxy-4-(prop-1-en-2-yl)cyclohexane-1-carbonyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms
- 2-Hydroxy-4-isopropenylcyclohexane-1-carboxyl-CoA
- 2-hydroxy-4-isopropenylcyclohexane-1-carbonyl-coenzyme A
- 2-hydroxy-4-isopropenylcyclohexane-1-carboxyl-coenzyme A
LM ID
LMFA07050178
Formula
Exact Mass
Calculate m/z
933.214599
Sum Composition
Status
Active
3D model of 2-hydroxy-4-isopropenylcyclohexane-1-carbonyl-CoA
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Reactions
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Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
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String Representations
InChiKey (Click to copy)
MHSFKYBKMYLOCI-IFBDJYIYSA-N
InChi (Click to copy)
InChI=1S/C31H50N7O18P3S/c1-16(2)17-5-6-18(19(39)11-17)30(44)60-10-9-33-21(40)7-8-34-28(43)25(42)31(3,4)13-53-59(50,51)56-58(48,49)52-12-20-24(55-57(45,46)47)23(41)29(54-20)38-15-37-22-26(32)35-14-36-27(22)38/h14-15,17-20,23-25,29,39,41-42H,1,5-13H2,2-4H3,(H,33,40)(H,34,43)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t17?,18?,19?,20-,23-,24-,25+,29-/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)[C@@H](O)C(=O)NCCC(=O)NCCSC(C2CCC(C(C)=C)CC2O)=O)O1)N1C=NC2C(N)=NC=NC1=2
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
60
Rings
4
Aromatic Rings
2
Rotatable Bonds
22
Van der Waals Molecular Volume
765.72
Topological Polar Surface Area
385.93
Hydrogen Bond Donors
10
Hydrogen Bond Acceptors
22
logP
3.56
Molar Refractivity
213.21
Admin
Created at
-
Updated at
25th Apr 2022