Structure Database (LMSD)
Common Name
trans-2-hexacosenoyl-CoA
Systematic Name
(2E)-hexacos-2-enoyl-coenzyme A;3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E)-hexacos-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}
Synonyms
- (2E)-hexacos-2-enoyl-CoA
- (E)-2-hexacosenoyl-CoA
- (E)-hexacos-2-enoyl-CoA
- trans-2-hexacosenoyl-coenzyme A
- trans-hexacos-2-enoyl-CoA
- trans-hexacos-2-enoyl-coenzyme A
LM ID
LMFA07050383
Formula
Exact Mass
Calculate m/z
1143.485734
Sum Composition
Status
Active
3D model of trans-2-hexacosenoyl-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)
GGUUXBBWTGIIGE-KESUDTCVSA-N
InChi (Click to copy)
InChI=1S/C47H84N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h26-27,34-36,40-42,46,57-58H,4-25,28-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/b27-26+/t36-,40-,41-,42+,46-/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/CCCCCCCCCCCCCCCCCCCCCCC)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
75
Rings
3
Aromatic Rings
2
Rotatable Bonds
43
Van der Waals Molecular Volume
1046.09
Topological Polar Surface Area
365.70
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
21
logP
11.07
Molar Refractivity
287.43
Admin
Created at
-
Updated at
25th Apr 2022