Structure database (LMSD)

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LM IDLMFA07050099
Common Name(17Z)-hexacosenoyl-CoA
Systematic Name5'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(17Z)-hexacos-15-
enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-
oxobutyl] dihydrogen diphosphate}
Synonyms(17Z)-hexacosenoyl-coenzyme A;ximenoyl-CoA;ximenoyl-coenzyme A
Exact Mass
1143.4857 (neutral)    Calculate m/z:
FormulaC47H84N7O17P3S
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 CID71581067
CHEBI ID74149
SWISSLIPIDS IDSLM:000000610
InChIKeyJVXVVYLDZADSQX-UNLUTKPOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=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,6
3,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/b12-11-/t36-,40-,41-,42+,46-/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(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms75Rings3Aromatic Rings2Rotatable Bonds43
 van der Waals
Molecular Volume
1046.09Topological Polar
Surface Area
365.70Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
21
 logP11.07Molar
Refractivity
287.43