Structure Database (LMSD)

Common Name
Cerotoyl-CoA
Systematic Name
Hexacosanoyl-CoA
Synonyms
  • C26:0-CoA
  • C26:0-coenzyme A
  • cerotoyl-coenzyme A
  • hexacosanoyl-CoA (N-C26:0CoA)
  • hexacosanoyl-coenzyme A
LM ID
LMFA07050327
Formula
C47H86N7O17P3S
Exact Mass
Calculate m/z
1145.501384
Sum Composition
CoA 26:0
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]

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)
FHLYYFPJDVYWQH-CPIGOPAHSA-N
InChi (Click to copy)
InChI=1S/C47H86N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h34-36,40-42,46,57-58H,4-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/t36-,40-,41-,42+,46-/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(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)C)O1)N1C=NC2C(N)=NC=NC1=2

Other Databases

HMDB ID
HMDB06459
CHEBI ID
52966
PubChem CID
25246198
PDB ID
9NY

Calculated Physicochemical Properties

Heavy Atoms 75
Rings 3
Aromatic Rings 2
Rotatable Bonds 44
Van der Waals Molecular Volume 1048.73
Topological Polar Surface Area 365.70
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 24
logP 11.30
Molar Refractivity 287.53

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Created at
-
Updated at
13th Dec 2023