Structure database (LMSD)

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LM IDLMFA07050113
Common Name(3E,5Z)-tetradecadienoyl-CoA
Systematic Name3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-
{[(3E,5Z)-tetradeca-3,5-dienoyl]sulfanyl}ethyl)amino]propyl}amino)butyl]
dihydrogen diphosphate}
Synonyms(3E,5Z)-tetradeca-3,5-dienoyl-CoA;(3E,5Z)-tetradeca-3,5-dienoyl-coenzyme A;(3E,
5Z)-tetradecadienoyl-coenzyme A;3-trans,5-cis-tetradecadienoyl-CoA;3-trans,5-
cis-tetradecadienoyl-coenzyme A;megatomoyl-CoA;megatomoyl-coenzyme A
Exact Mass
973.2823 (neutral)    Calculate m/z:
FormulaC35H58N7O17P3S
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 CID25245148
CHEBI ID72001
InChIKeyQADUDNMSWUFMGZ-ROGIYNEGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C35H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43
)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)
50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h11-14,22-24,28-30,34,45-4
6H,4-10,15-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49
,50)/b12-11-,14-13+/t24-,28-,29-,30+,34-/m1/s1
SMILESS(CCNC(=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)C(C/C=C/C=C\CCCCCCCC)=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms63Rings3Aromatic Rings2Rotatable Bonds30
 van der Waals
Molecular Volume
835.85Topological Polar
Surface Area
365.70Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
21
 logP6.17Molar
Refractivity
231.94