Structure Database (LMSD)

Common Name
N-methylanthraniloyl-CoA
Systematic Name
N-methylanthraniloyl-CoA
Synonyms
  • N-methylanthraniloyl-coenzyme A
  • N-methylanthranilyl-CoA
  • N-methylanthranilyl-coenzyme A
  • S-[2-(methylamino)benzoyl]-coenzyme A
LM ID
LMFA07050353
Formula
C29H43N8O17P3S
Exact Mass
Calculate m/z
900.167983
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)
DYCZFHXLKCLDQL-SXQYHYLKSA-N
InChi (Click to copy)
InChI=1S/C29H43N8O17P3S/c1-29(2,23(40)26(41)33-9-8-19(38)32-10-11-58-28(42)16-6-4-5-7-17(16)31-3)13-51-57(48,49)54-56(46,47)50-12-18-22(53-55(43,44)45)21(39)27(52-18)37-15-36-20-24(30)34-14-35-25(20)37/h4-7,14-15,18,21-23,27,31,39-40H,8-13H2,1-3H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,30,34,35)(H2,43,44,45)/t18-,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(C2C(NC)=CC=CC=2)=O)C)O1)N1C=NC2C(N)=NC=NC1=2

Other Databases

CHEBI ID
30305
PubChem CID
24883420
PDB ID
FWC

Calculated Physicochemical Properties

Heavy Atoms 58
Rings 4
Aromatic Rings 3
Rotatable Bonds 22
Van der Waals Molecular Volume 717.15
Topological Polar Surface Area 377.73
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 21
logP 3.27
Molar Refractivity 206.36

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Created at
-
Updated at
25th Apr 2022