Structure Database (LMSD)

Common Name
(S)-carnitinyl-CoA betaine
Systematic Name
3S-hydroxy-5-trimethylammonio-pentanoyl-CoA
Synonyms
  • (S)-carnitinyl-CoA inner salt
  • D-carnitinyl-CoA betaine
  • D-carnitinyl-CoA inner salt
LM ID
LMFA07050162
Formula
C28H49N8O18P3S
Exact Mass
Calculate m/z
910.209848
Status
Active
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]

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)
BBRISSLDTUHWKG-ZORKKWTOSA-N
InChi (Click to copy)
InChI=1S/C28H49N8O18P3S/c1-28(2,23(41)26(42)31-7-6-18(38)30-8-9-58-19(39)10-16(37)11-36(3,4)5)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(40)27(52-17)35-15-34-20-24(29)32-14-33-25(20)35/h14-17,21-23,27,37,40-41H,6-13H2,1-5H3,(H7-,29,30,31,32,33,38,42,43,44,45,46,47,48,49)/t16-,17+,21+,22+,23-,27+/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)C[N+](C)(C)C)=O)C)O1)N1C=NC2C(N)=NC=NC1=2

Other Databases

CHEBI ID
62194
PubChem CID
52921576

Calculated Physicochemical Properties

Heavy Atoms 58
Rings 3
Aromatic Rings 2
Rotatable Bonds 24
Van der Waals Molecular Volume 739.82
Topological Polar Surface Area 388.76
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 23
logP 1.14
Molar Refractivity 203.49

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Created at
-
Updated at
25th Apr 2022