Structure Database (LMSD)
Common Name
(E)-2,3-didehydropristanoyl-CoA
Systematic Name
3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-((2E)-2,6,10,14-tetramethylpentadec-2-enoylsulfanyl)ethyl]amino}propyl)amino]butyl} dihydrogen diphosphate)
Synonyms
- (E)-2,3-didehydropristanoyl-CoA
- trans-2,3-dehydropristanoyl-CoA
- trans-2,3-didehydropristanoyl-CoA
LM ID
LMFA07050142
Formula
Exact Mass
Calculate m/z
1045.376184
Sum Composition
Status
Active
3D model of (E)-2,3-didehydropristanoyl-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)
WLOASZHRLIOYIA-TXRROMTDSA-N
InChi (Click to copy)
InChI=1S/C40H70N7O17P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)39(52)68-20-19-42-30(48)17-18-43-37(51)34(50)40(6,7)22-61-67(58,59)64-66(56,57)60-21-29-33(63-65(53,54)55)32(49)38(62-29)47-24-46-31-35(41)44-23-45-36(31)47/h16,23-27,29,32-34,38,49-50H,8-15,17-22H2,1-7H3,(H,42,48)(H,43,51)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/b28-16+/t26?,27?,29-,32-,33-,34+,38-/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/CCC(C)CCCC(C)CCCC(C)C)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
68
Rings
3
Aromatic Rings
2
Rotatable Bonds
32
Van der Waals Molecular Volume
924.99
Topological Polar Surface Area
365.70
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
21
logP
7.91
Molar Refractivity
254.91
Admin
Created at
-
Updated at
25th Apr 2022