Structure Database (LMSD)

Common Name
(17Z)-hexacosenoyl-CoA
Systematic Name
17Z-hexacosenoyl-CoA
Synonyms
  • (17Z)-hexacosenoyl-coenzyme A
  • ximenoyl-CoA
  • ximenoyl-coenzyme A
LM ID
LMFA07050099
Status
Active
Exact Mass
Calculate m/z
1143.485734
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)
JVXVVYLDZADSQX-UNLUTKPOSA-N
InChi (Click to copy)
InChI=1S/C47H84N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h11-12,34-36,40-42,46,57-58H,4-10,13-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/b12-11-/t36-,40-,41-,42+,46-/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(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)C)O1)N1C=NC2C(N)=NC=NC1=2

References

Other Databases

CHEBI ID
PubChem CID
SwissLipids ID

Calculated Physicochemical Properties

Heavy Atoms 75
Rings 3
Aromatic Rings 2
Rotatable Bonds 43
Van der Waals Molecular Volume 1046.09
Topological Polar Surface Area 365.70
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 24
logP 11.07
Molar Refractivity 287.43

Reactions

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Reactions graph legend

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Created at
-
Updated at
25th Apr 2022