Structure database (LMSD)

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LM IDLMFA07050396
Common Nametrans-tetradec-2-enoyl-CoA
Systematic Name2E-tetradecenoyl-CoA
Synonymstrans-tetradec-2-enoyl-coenzyme A
Exact Mass
975.2979 (neutral)    Calculate m/z:
FormulaC35H60N7O17P3S
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl CoAs [FA0705]
PubChem CID11966172
KEGG IDC05273
HMDB IDHMDB03946
CHEBI ID27721
SWISSLIPIDS IDSLM:000001021
InChIKeyMBCVYCOKMMMWLX-YYMFEJJQSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C35H60N7O17P3S/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/h14-15,22-24,28-30,34,45-4
6H,4-13,16-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49
,50)/b15-14+/t24-,28-,29-,30+,34-/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(/C=C/CCCCCCCCCCC)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
MS Spectra-     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms63Rings3Aromatic Rings2Rotatable Bonds31
 van der Waals
Molecular Volume
838.49Topological Polar
Surface Area
365.70Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
21
 logP6.39Molar
Refractivity
232.03