Structure database (LMSD)

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LM IDLMFA07050097
Common Name(15Z)-3-oxotetracosenoyl-CoA
Systematic Name3-oxo-15Z-tetracosenoyl-CoA
Synonyms(15Z)-3-ketotetracosenoyl-CoA;(15Z)-3-ketotetracosenoyl-coenzyme A;(15Z)-3-
oxotetracosenoyl-coenzyme A
Exact Mass
1129.4337 (neutral)    Calculate m/z:
FormulaC45H78N7O18P3S
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl CoAs [FA0705]
Alternative ClassesUnsaturated fatty acids[FA0103], Branched fatty acids[FA0102], Oxo fatty acids[FA0106], Hydroxy fatty acids[FA0105], Amino fatty acids[FA0110], Carbocyclic fatty acids[FA0114]
PubChem CID71581076
CHEBI ID74133
SWISSLIPIDS IDSLM:000000594
InChIKeyOYATWRUGHUAXMW-YVBAAGQKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C45H78N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23
-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-
72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42
(37)52/h11-12,31-32,34,38-40,44,56-57H,4-10,13-30H2,1-3H3,(H,47,54)(H,48,58)(H,6
2,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/b12-11-/t34-,38-,39-,40+,44-/m1/s1
SMILES[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(CC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms74Rings3Aromatic Rings2Rotatable Bonds41
 van der Waals
Molecular Volume
1017.64Topological Polar
Surface Area
382.77Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
22
 logP9.47Molar
Refractivity
278.59