Structure Database (LMSD)
Common Name
3Z,6Z-dodecadienoyl-CoA
Systematic Name
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3Z,6Z)-dodeca-3,6-dienoyl]sulfanyl}ethyl)amino]-3-hydroxy-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms
- cis,cis-3,6-dodecadienoyl-coenzyme A
- cis,cis-dodeca-3,6-dienoyl-coenzyme A
LM ID
LMFA07050295
Formula
Exact Mass
Calculate m/z
945.250984
Sum Composition
Status
Active
3D model of 3Z,6Z-dodecadienoyl-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)
KEPSPLQXVPROMK-ASJCJLDXSA-N
InChi (Click to copy)
InChI=1S/C33H54N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h8-9,11-12,20-22,26-28,32,43-44H,4-7,10,13-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/b9-8-,12-11-/t22-,26-,27-,28+,32-/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\CCCCC)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
61
Rings
3
Aromatic Rings
2
Rotatable Bonds
28
Van der Waals Molecular Volume
801.25
Topological Polar Surface Area
365.70
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
24
logP
5.39
Molar Refractivity
222.70
Admin
Created at
-
Updated at
25th Apr 2022