Structure Database (LMSD)

Common Name
3S-Hydroxy-6Z-dodecenoyl-CoA
Systematic Name
3S-Hydroxy-6Z-dodecenoyl-CoA
Synonyms
LM ID
LMFA07050471
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
963.261549
Formula
Abbrev


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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
XPCGRNRSXHPWGU-MQKGXVDMSA-N
InChi (Click to copy)
InChI=1S/C33H56N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h8-9,19-22,26-28,32,41,44-45H,4-7,10-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/b9-8-/t21-,22+,26+,27+,28-,32+/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\CCCCC)=O)C)O1)N1C=NC2C(N)=NC=NC1=2

Calculated Physicochemical Properties

Heavy Atoms 62
Rings 3
Aromatic Rings 2
Rotatable Bonds 29
Van der Waals Molecular Volume 812.68
Topological Polar Surface Area 385.93
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 25
logP 4.87
Molar Refractivity 224.70

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
20th Sep 2021
Updated at
25th Apr 2022