Structure Database (LMSD)

Common Name
isopalmitoyl-CoA
Systematic Name
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(14-methylpentadecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms
  • 14-methylpentadecanoyl-CoA
  • 14-methylpentadecanoyl-coenzyme A
  • isohexadecanoyl-CoA
  • isohexadecanoyl-coenzyme A
  • isopalmitoyl-coenzyme A
LM ID
LMFA07050333
Status
Active
Exact Mass
Calculate m/z
1005.344884
Formula
Abbrev


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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
OUPDXZZMDVEBFS-BBECNAHFSA-N
InChi (Click to copy)
InChI=1S/C37H66N7O17P3S/c1-25(2)15-13-11-9-7-5-6-8-10-12-14-16-28(46)65-20-19-39-27(45)17-18-40-35(49)32(48)37(3,4)22-58-64(55,56)61-63(53,54)57-21-26-31(60-62(50,51)52)30(47)36(59-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-26,30-32,36,47-48H,5-22H2,1-4H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/t26-,30-,31-,32+,36-/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(=O)CCCCCCCCCCCCC(C)C)C)O1)N1C=NC2C(N)=NC=NC1=2

References

Other Databases

HMDB ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 65
Rings 3
Aromatic Rings 2
Rotatable Bonds 33
Van der Waals Molecular Volume 875.73
Topological Polar Surface Area 365.70
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 21
logP 7.25
Molar Refractivity 241.29

Reactions

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Reactions graph legend

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Created at
-
Updated at
25th Apr 2022