Structure Database (LMSD)
Common Name
Trans-2,3-dehydrododecanoyl-CoA
Systematic Name
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-{[({[(3-{[2-({2-[(2E)-dodec-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxy}phosphonic acid
Synonyms
LM ID
LMFA07050378
Formula
Exact Mass
Calculate m/z
947.266634
Sum Composition
Status
Active
3D model of Trans-2,3-dehydrododecanoyl-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)
IRFYVBULXZMEDE-XCFIPPSPSA-N
InChi (Click to copy)
InChI=1S/C33H56N7O17P3S/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/h12-13,20-22,26-28,32,43-44H,4-11,14-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/b13-12+/t22-,26-,27-,28?,32-/m1/s1
SMILES (Click to copy)
N1(C=NC2C(=NC=NC1=2)N)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(=O)/C=C/CCCCCCCCC)[C@@H](OP(O)(=O)O)[C@H]1O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
61
Rings
3
Aromatic Rings
2
Rotatable Bonds
29
Van der Waals Molecular Volume
803.89
Topological Polar Surface Area
365.70
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
21
logP
5.61
Molar Refractivity
222.80
Admin
Created at
-
Updated at
25th Apr 2022