Structure Database (LMSD)

Common Name
3,5,7-trioxododecanoyl-CoA
Systematic Name
3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(3,5,7-trioxododecanoylsulfanyl)ethyl]amino}propyl)amino]butyl} dihydrogen diphosphate)
Synonyms
  • 3,5,7-trioxododecanoyl-coenzyme A
  • 3,5,7-trioxolauroyl-CoA
  • 3,5,7-trioxolauroyl-coenzyme A
LM ID
LMFA07050199
Status
Active
Exact Mass
Calculate m/z
991.220079
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)
VHFNTMSJVWRHBO-GMHMEAMDSA-N
InChi (Click to copy)
InChI=1S/C33H52N7O20P3S/c1-4-5-6-7-19(41)12-20(42)13-21(43)14-24(45)64-11-10-35-23(44)8-9-36-31(48)28(47)33(2,3)16-57-63(54,55)60-62(52,53)56-15-22-27(59-61(49,50)51)26(46)32(58-22)40-18-39-25-29(34)37-17-38-30(25)40/h17-18,22,26-28,32,46-47H,4-16H2,1-3H3,(H,35,44)(H,36,48)(H,52,53)(H,54,55)(H2,34,37,38)(H2,49,50,51)/t22-,26-,27-,28+,32-/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)CC(CC(=O)CC(=O)CCCCC)=O)C)O1)N1C=NC2C(N)=NC=NC1=2

References

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 64
Rings 3
Aromatic Rings 2
Rotatable Bonds 30
Van der Waals Molecular Volume 824.98
Topological Polar Surface Area 416.91
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 24
logP 3.37
Molar Refractivity 224.06

Reactions

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Reactions graph legend

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Created at
-
Updated at
25th Apr 2022