Structure Database (LMSD)

Common Name
3S-Hydroxy-6Z-dodecenoyl-CoA
Systematic Name
3S-Hydroxy-6Z-dodecenoyl-CoA
Synonyms
LM ID
LMFA07050471
Formula
C33H56N7O18P3S
Exact Mass
Calculate m/z
963.261549
Sum Composition
CoA 12:1;O
Status
Active (generated by computational methods)
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Fatty acyl CoAs [FA0705]

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

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

Other Databases

PubChem CID
162393673

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

Admin

Created at
20th Sep 2021
Updated at
25th Apr 2022