Structure Database (LMSD)
Common Name
3,4,4-trimethylhepta-2,5-dienoyl-CoA
Systematic Name
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3,4,4-trimethylhepta-2,5-dien-1-yl)sulfanyl]ethyl}amino)propyl]amino}butyl]dihydrogen diphosphate}
Synonyms
- 3,4,4-trimethylhepta-2,5-dienoyl-coenzyme A
- Delta(2,5)-3,4,4-trimethylpimeloyl-CoA
- Delta(2,5)-3,4,4-trimethylpimeloyl-coenzyme A
- delta2,5-3,4,4-trimethylpimelyl-CoA
LM ID
LMFA07050198
Formula
Exact Mass
Calculate m/z
947.193864
Sum Composition
Status
Curated
3D model of 3,4,4-trimethylhepta-2,5-dienoyl-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)
DEQKKPDRDCEPQL-VEUYLGJJSA-N
InChi (Click to copy)
InChI=1S/C31H48N7O19P3S/c1-17(30(2,3)8-6-20(40)41)12-21(42)61-11-10-33-19(39)7-9-34-28(45)25(44)31(4,5)14-54-60(51,52)57-59(49,50)53-13-18-24(56-58(46,47)48)23(43)29(55-18)38-16-37-22-26(32)35-15-36-27(22)38/h6,8,12,15-16,18,23-25,29,43-44H,7,9-11,13-14H2,1-5H3,(H,33,39)(H,34,45)(H,40,41)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/t18-,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@@H](O)C(=O)NCCC(=O)NCCSC(C=C(C)C(C)(C)C=CC(O)=O)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
61
Rings
3
Aromatic Rings
2
Rotatable Bonds
24
Van der Waals Molecular Volume
781.59
Topological Polar Surface Area
403.00
Hydrogen Bond Donors
10
Hydrogen Bond Acceptors
23
logP
3.53
Molar Refractivity
215.36
Admin
Created at
-
Updated at
25th Apr 2022