Structure database (LMSD)

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LM IDLMFA07050037
Common NameCoA(22:2(13Z,16Z))
Systematic Name13Z,16Z-docosadienoyl-CoA
Synonyms-
Exact Mass
1085.4075 (neutral)    Calculate m/z:
FormulaC43H74N7O17P3S
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl CoAs [FA0705]
Alternative ClassesUnsaturated fatty acids[FA0103], Branched fatty acids[FA0102], Hydroxy fatty acids[FA0105], Amino fatty acids[FA0110], Carbocyclic fatty acids[FA0114]
PubChem CID52922025
InChIKeyZLXWEKYVHIYDIY-FXJMERBRSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C43H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23
-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)
63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h8
-9,11-12,30-32,36-38,42,53-54H,4-7,10,13-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(
H,61,62)(H2,44,47,48)(H2,56,57,58)/b9-8-,12-11-/t32-,36?,37?,38+,42-/m1/s1
SMILESC([C@@](C)(C)[C@](C(=O)NCCC(=O)NCCSC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O)(O)[H])OP(O)
(OP(O)(=O)OC[C@@H]1C(C([C@@H](O1)N1C=NC2C(=NC=NC1=2)N)O)OP(O)(O)=O)=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms71Rings3Aromatic Rings2Rotatable Bonds38
 van der Waals
Molecular Volume
974.25Topological Polar
Surface Area
365.70Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
21
 logP9.29Molar
Refractivity
268.87