Structure database (LMSD)

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LM IDLMFA07050044
Common NameCoA(20:3(11Z,14Z,17Z))
Systematic Name11Z,14Z,17Z-eicosatrienoyl-CoA
Synonyms-
Exact Mass
1055.3605 (neutral)    Calculate m/z:
FormulaC41H68N7O17P3S
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 CID52922032
HMDB IDHMDB0062216
SWISSLIPIDS IDSLM:000000776
InChIKeyBVBYYRVLCDMZNJ-UDTSHSQKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C41H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50
)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-
30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9
,11-12,28-30,34-36,40,51-52H,4,7,10,13-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,
59,60)(H2,42,45,46)(H2,54,55,56)/b6-5-,9-8-,12-11-/t30-,34?,35?,36+,40-/m1/s1
SMILESC([C@@](C)(C)[C@](C(=O)NCCC(=O)NCCSC(CCCCCCCCC/C=C\C/C=C\C/C=C\CC)=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 Atoms69Rings3Aromatic Rings2Rotatable Bonds35
 van der Waals
Molecular Volume
937.01Topological Polar
Surface Area
365.70Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
21
 logP8.29Molar
Refractivity
259.54