Structure database (LMSD)

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LM IDLMFA07050256
Common Name3-ketotetradecanoyl-CoA
Systematic Name3-oxotetradecanoyl-CoA
Synonyms3-oxomyristoyl-CoA
Exact Mass
991.2928 (neutral)    Calculate m/z:
FormulaC35H60N7O18P3S
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl CoAs [FA0705]
PubChem CID11966197
KEGG IDC05261
HMDB IDHMDB0003935
CHEBI ID28726
SWISSLIPIDS IDSLM:000001022
InChIKeyIQNFBGHLIVBNOU-QSGBVPJFSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C35H60N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25
(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,
50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-22,24,28-30,34,46-4
7H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/t
24-,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(=O)CC(=O)CCCCCCCCCCC)C)O1)N1C=NC2C(N)=NC=NC1=2
MS Spectra-     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms64Rings3Aromatic Rings2Rotatable Bonds32
 van der Waals
Molecular Volume
847.28Topological Polar
Surface Area
382.77Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
22
 logP5.80Molar
Refractivity
232.51