Structure Database (LMSD)

Common Name
(7Z,10Z,13Z,16Z)-3-oxodocosatetraenoyl-CoA
Systematic Name
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(7Z,10Z,13Z,16Z)-3-oxodocosa-7,10,13,16,19-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms
  • 3-oxo-(7Z,10Z,13Z,16Z)-docosatetraenoyl-CoA
  • all-cis-7,10,13,16-3-oxodocosatetraenoyl-CoA
LM ID
LMFA07050128
Status
Active
Exact Mass
Calculate m/z
1095.355449
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)
VMAJWSSWCPBIJY-KPOVBLHLSA-N
InChi (Click to copy)
InChI=1S/C43H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h8-9,11-12,14-15,17-18,29-30,32,36-38,42,54-55H,4-7,10,13,16,19-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/b9-8-,12-11-,15-14-,18-17-/t32-,36-,37-,38+,42-/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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)O1)N1C=NC2C(N)=NC=NC1=2

References

Other Databases

CHEBI ID
PubChem CID
SwissLipids ID

Calculated Physicochemical Properties

Heavy Atoms 72
Rings 3
Aromatic Rings 2
Rotatable Bonds 36
Van der Waals Molecular Volume 975.12
Topological Polar Surface Area 382.77
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 22
logP 8.02
Molar Refractivity 269.07

Reactions

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Reactions graph legend

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Created at
-
Updated at
25th Apr 2022