Structure Database (LMSD)

Common Name
Enanthyl-CoA
Systematic Name
Heptanoyl-CoA
Synonyms
  • 3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-4-[(3-{[2-(heptanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)
  • C7:0-CoA
  • enanthyl-CoA
  • enanthyl-coenzyme A
  • heptanoyl-CoA
LM ID
LMFA07050326
Formula
C28H48N7O17P3S
Exact Mass
Calculate m/z
879.204034
Sum Composition
CoA 7:0
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Fatty acyl CoAs [FA0705]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Branched fatty acids [FA0102]
Hydroxy fatty acids [FA0105]
Amino fatty acids [FA0110]
Carbocyclic fatty acids [FA0114]

Biological Context

Reactions

Filter by species:
ⓘ 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)
CHVYGJMBUXUTSX-SVHODSNWSA-N
InChi (Click to copy)
InChI=1S/C28H48N7O17P3S/c1-4-5-6-7-8-19(37)56-12-11-30-18(36)9-10-31-26(40)23(39)28(2,3)14-49-55(46,47)52-54(44,45)48-13-17-22(51-53(41,42)43)21(38)27(50-17)35-16-34-20-24(29)32-15-33-25(20)35/h15-17,21-23,27,38-39H,4-14H2,1-3H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,21-,22-,23+,27-/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(CCCCCC)=O)C)O1)N1C=NC2C(N)=NC=NC1=2

Other Databases

CHEBI ID
37283
PubChem CID
11966235

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 3
Aromatic Rings 2
Rotatable Bonds 25
Van der Waals Molecular Volume 720.03
Topological Polar Surface Area 365.70
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 21
logP 3.89
Molar Refractivity 199.81

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Created at
-
Updated at
25th Apr 2022