Structure database (LMSD)

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LM IDLMFA07050042
Common NameCoA(24:5(6Z,9Z,12Z,15Z,18Z))
Systematic Name6Z,9Z,12Z,15Z,18Z-tetracosapentaenoyl-CoA
Synonyms-
Exact Mass
1107.3918 (neutral)    Calculate m/z:
FormulaC45H72N7O17P3S
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], Carbocyclic fatty acids[FA0114]
PubChem CID52922030
HMDB IDHMDB0062240
SWISSLIPIDS IDSLM:000000875
InChIKeyXZYNVQDKYRHKFG-QOJZHLSOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C45H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23
-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(
61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37
)52/h8-9,11-12,14-15,17-18,20-21,32-34,38-40,44,55-56H,4-7,10,13,16,19,22-31H2,1
-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/b9-8-,12-11-
,15-14-,18-17-,21-20-/t34-,38-,39-,40+,44-/m1/s1
SMILESC(C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CCC(=O)SCCNC(=O)CCNC([C@H](O)C(C)(C)COP(O)
(=O)OP(O)(=O)OC[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H](O1)N1C=NC2C(N)=NC=NC1=2)
=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms20Rings1Aromatic Rings1Rotatable Bonds8
 van der Waals
Molecular Volume
269.68Topological Polar
Surface Area
107.97Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
6
 logP2.29Molar
Refractivity
71.49