Structure Database (LMSD)
Common Name
cyclohexa-1,5-diene-1-carbonyl-CoA
Systematic Name
3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(cyclohexa-1,5-diene-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms
- Cyclohex-1,5-diene-1-carboxyl-CoA
- cyclohex-1,5-diene-1-carbonyl-CoA
- cyclohex-1,5-dienecarbonyl-CoA
- cyclohex-1,5-dienecarboxyl-CoA
LM ID
LMFA07050310
Formula
Exact Mass
Calculate m/z
873.157084
Sum Composition
Status
Active
3D model of cyclohexa-1,5-diene-1-carbonyl-CoA
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
IHXBZDHPKCDGKN-TYHXJLICSA-N
InChi (Click to copy)
InChI=1S/C28H42N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h4,6-7,14-15,17,20-22,26,37-38H,3,5,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22+,26-/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(C2=CCCC=C2)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
References
Calculated Physicochemical Properties
Heavy Atoms
56
Rings
4
Aromatic Rings
2
Rotatable Bonds
21
Van der Waals Molecular Volume
702.39
Topological Polar Surface Area
365.70
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
21
logP
3.19
Molar Refractivity
197.50
Reactions
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Admin
Created at
-
Updated at
25th Apr 2022