Structure Database (LMSD)
Common Name
3S-hydroxy-7Z,10Z-hexadecadienoyl-CoA
Systematic Name
3S-hydroxy-7Z,10Z-hexadecadienoyl-CoA
Synonyms
LM ID
LMFA07050439
Formula
Exact Mass
Calculate m/z
1017.308499
Sum Composition
Status
Active (generated by computational methods)
3D model of 3S-hydroxy-7Z,10Z-hexadecadienoyl-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)
FODZOBVFWXSQFM-WLGIVQMXSA-N
InChi (Click to copy)
InChI=1S/C37H62N7O18P3S/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/h8-9,11-12,23-26,30-32,36,45,48-49H,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)/b9-8-,12-11-/t25-,26+,30+,31+,32-,36+/m0/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@@H](O)CCC/C=C\C/C=C\CCCCC)=O)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
32
Van der Waals Molecular Volume
879.24
Topological Polar Surface Area
385.93
Hydrogen Bond Donors
10
Hydrogen Bond Acceptors
25
logP
6.21
Molar Refractivity
243.07
Admin
Created at
16th Sep 2021
Updated at
13th Sep 2022