Structure Database (LMSD)

Common Name
3S-hydroxy-gamma-linoleoyl-CoA
Systematic Name
3S-hydroxy-6Z,9Z,12Z-octadecatrienoyl-CoA
Synonyms
LM ID
LMFA07050408
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1043.324149
Formula
Abbrev


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MDLMOL SDF CSV TSV
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Main

Classification

String Representations

InChiKey (Click to copy)
JCYIHBAQURWSOM-RWEKOSCOSA-N
InChi (Click to copy)
InChI=1S/C39H64N7O18P3S/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/h8-9,11-12,14-15,25-28,32-34,38,47,50-51H,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)/b9-8-,12-11-,15-14-/t27-,28+,32+,33+,34-,38+/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)CC/C=C\C/C=C\C/C=C\CCCCC)=O)C)O1)N1C=NC2C(N)=NC=NC1=2

Calculated Physicochemical Properties

Heavy Atoms 68
Rings 3
Aromatic Rings 2
Rotatable Bonds 33
Van der Waals Molecular Volume 911.20
Topological Polar Surface Area 385.93
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 25
logP 6.76
Molar Refractivity 252.21

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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Reactions graph legend

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Created at
14th Sep 2021
Updated at
25th Apr 2022