Structure Database (LMSD)
Common Name
3-oxo-6Z,9Z,12Z,15Z-octadecatetraenoyl-CoA
Systematic Name
3-oxo-6Z,9Z,12Z,15Z-octadecatetraenoyl-CoA
Synonyms
LM ID
LMFA07050451
Formula
Exact Mass
Calculate m/z
1039.292849
Sum Composition
Status
Computationally Generated
3D model of 3-oxo-6Z,9Z,12Z,15Z-octadecatetraenoyl-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.
Click on an edge to display the reaction(s).
String Representations
InChiKey (Click to copy)
MXTHMNFQLADRIE-USWKVXSKSA-N
InChi (Click to copy)
InChI=1S/C39H60N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h5-6,8-9,11-12,14-15,25-26,28,32-34,38,50-51H,4,7,10,13,16-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/b6-5-,9-8-,12-11-,15-14-/t28-,32-,33-,34+,38-/m1/s1
SMILES (Click to copy)
C(SCCNC(=O)CCNC([C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H](O1)N1C=NC2C(N)=NC=NC1=2)=O)(CC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\CC)=O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
68
Rings
3
Aromatic Rings
2
Rotatable Bonds
32
Van der Waals Molecular Volume
905.92
Topological Polar Surface Area
382.77
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
25
logP
6.46
Molar Refractivity
250.61
Admin
Created at
20th Sep 2021
Updated at
25th Apr 2022