Structure Database (LMSD)

Common Name
cis-dodec-3-enoyl-CoA
Systematic Name
3Z-dodecenoyl-CoA
Synonyms
  • -
LM ID
LMFA07050302
Formula
Exact Mass
Calculate m/z
947.266634
Sum Composition
Status
Active

Classification

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)
XEMIVMKTVGRFTD-REDSNERGSA-N
InChi (Click to copy)
InChI=1S/C33H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h11-12,20-22,26-28,32,43-44H,4-10,13-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/b12-11-/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(C/C=C\CCCCCCCC)=O)C)O1)N1C=NC2C(N)=NC=NC1=2

Other Databases

KEGG ID
HMDB ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 61
Rings 3
Aromatic Rings 2
Rotatable Bonds 29
Van der Waals Molecular Volume 803.89
Topological Polar Surface Area 365.70
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 21
logP 5.61
Molar Refractivity 222.80

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Created at
-
Updated at
25th Apr 2022