Structure Database (LMSD)
Common Name
3-Hydroxy-2,6-dimethyl-5-methylene-heptanoyl-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-[(3-hydroxy-2,6-dimethyl-5-methylideneheptanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
Synonyms
LM ID
LMFA07050205
Formula
Exact Mass
Calculate m/z
935.230249
Sum Composition
Status
Active
3D model of 3-Hydroxy-2,6-dimethyl-5-methylene-heptanoyl-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)
LQMGDAUBYDSVAK-VEQIRKQXSA-N
InChi (Click to copy)
InChI=1S/C31H52N7O18P3S/c1-16(2)17(3)11-19(39)18(4)30(44)60-10-9-33-21(40)7-8-34-28(43)25(42)31(5,6)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/h14-16,18-20,23-25,29,39,41-42H,3,7-13H2,1-2,4-6H3,(H,33,40)(H,34,43)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t18?,19?,20-,23-,24-,25+,29-/m1/s1
SMILES (Click to copy)
OC(CC(=C)C(C)C)C(C(SCCNC(=O)CCNC([C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H](O1)N1C=NC2C(N)=NC=NC1=2)=O)=O)C
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
60
Rings
3
Aromatic Rings
2
Rotatable Bonds
25
Van der Waals Molecular Volume
778.08
Topological Polar Surface Area
385.93
Hydrogen Bond Donors
10
Hydrogen Bond Acceptors
25
logP
3.80
Molar Refractivity
215.32
Admin
Created at
-
Updated at
25th Apr 2022