Structure Database (LMSD)

Common Name
3-oxo-7Z-decenoyl-CoA
Systematic Name
3-oxo-7Z-decenoyl-CoA
Synonyms
LM ID
LMFA07050435
Formula
C31H50N7O18P3S
Exact Mass
Calculate m/z
933.214599
Sum Composition
CoA 10:2;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)
CAOIKCCYWOADLF-QNRDQHSLSA-N
InChi (Click to copy)
InChI=1S/C31H50N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h5-6,17-18,20,24-26,30,42-43H,4,7-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/b6-5-/t20-,24-,25-,26+,30-/m1/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(CC(=O)CCC/C=C\CC)=O)C)O1)N1C=NC2C(N)=NC=NC1=2

Other Databases

PubChem CID
171119044

Calculated Physicochemical Properties

Heavy Atoms 60
Rings 3
Aromatic Rings 2
Rotatable Bonds 27
Van der Waals Molecular Volume 775.44
Topological Polar Surface Area 382.77
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 25
logP 4.01
Molar Refractivity 213.95

Admin

Created at
15th Sep 2021
Updated at
25th Apr 2022