Structure Database (LMSD)

Common Name
(8Z,11Z,14Z,17Z)-3-oxoicosatetraenoyl-CoA
Systematic Name
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(8Z,11Z,14Z,14Z)-3-oxoicosa-8,11,14,17-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms
  • (8Z,11Z,14Z,17Z)-3-oxoeicosatetraenoyl-CoA
  • (8Z,11Z,14Z,17Z)-3-oxoeicosatetraenoyl-coenzyme A
  • (8Z,11Z,14Z,17Z)-3-oxoicosatetraenoyl-coenzyme A
LM ID
LMFA07050133
Status
Active
Exact Mass
Calculate m/z
1067.324149
Formula
Abbrev


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MDLMOL SDF CSV TSV
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Main

Classification

String Representations

InChiKey (Click to copy)
VVLBCJHQULSXJN-QWOXCLFSSA-N
InChi (Click to copy)
InChI=1S/C41H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h5-6,8-9,11-12,14-15,27-28,30,34-36,40,52-53H,4,7,10,13,16-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/b6-5-,9-8-,12-11-,15-14-/t30-,34-,35-,36+,40-/m1/s1
SMILES (Click to copy)
C(CC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)(=O)SCCNC(=O)CCNC([C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H](O1)N1C=NC2C(N)=NC=NC1=2)=O

References

Other Databases

HMDB ID
CHEBI ID
PubChem CID
SwissLipids ID

Calculated Physicochemical Properties

Heavy Atoms 70
Rings 3
Aromatic Rings 2
Rotatable Bonds 34
Van der Waals Molecular Volume 940.52
Topological Polar Surface Area 382.77
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 22
logP 7.24
Molar Refractivity 259.84

Reactions

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Reactions graph legend

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Created at
-
Updated at
25th Apr 2022