Structure Database (LMSD)
Common Name
3-oxo-7Z,10Z,13Z-hexadecatetraenoyl-CoA
Systematic Name
3-oxo-7Z,10Z,13Z-hexadecatetraenoyl-CoA
Synonyms
LM ID
LMFA07050456
Formula
Exact Mass
Calculate m/z
1013.277199
Sum Composition
Status
Computationally Generated
3D model of 3-oxo-7Z,10Z,13Z-hexadecatetraenoyl-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)
RLPAJGCEMPTACA-KBFHBFIISA-N
InChi (Click to copy)
InChI=1S/C37H58N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h5-6,8-9,11-12,23-24,26,30-32,36,48-49H,4,7,10,13-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/b6-5-,9-8-,12-11-/t26-,30-,31-,32+,36-/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(=O)CC(=O)CCC/C=C\C/C=C\C/C=C\CC)C)O1)N1C=NC2C(N)=NC=NC1=2
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
66
Rings
3
Aromatic Rings
2
Rotatable Bonds
31
Van der Waals Molecular Volume
873.96
Topological Polar Surface Area
382.77
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
25
logP
5.90
Molar Refractivity
241.47
Admin
Created at
20th Sep 2021
Updated at
25th Apr 2022