Structure database (LMSD)

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LM IDLMFA03020024
Common Name12-oxo-LTB4
Systematic Name5S-hydroxy-12-keto-6Z,8E,10E,14Z-eicosatetraenoic acid
Synonyms12-oxo-Leukotriene B4
Exact Mass
334.2144 (neutral)    Calculate m/z:
FormulaC20H30O4
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassLeukotrienes [FA0302]
Alternative ClassesUnsaturated fatty acids[FA0103], Oxo fatty acids[FA0106], Hydroxy fatty acids[FA0105]
LIPIDBANK IDXPR3111
PubChem CID5280876
KEGG IDC05949
HMDB IDHMDB0004234
CHEBI ID27814
CAYMAN ID20140
InChIKeySJVWVCVZWMJXOK-NOJHDUNKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)2
4/h6-11,14-15,19,22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t1
9-/m1/s1
SMILESC(C(=O)/C=C/C=C/C=C\[C@@H](O)CCCC(O)=O)/C=C\CCCCC
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms24Rings0Aromatic Rings0Rotatable Bonds14
 van der Waals
Molecular Volume
373.88Topological Polar
Surface Area
74.60Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP4.65Molar
Refractivity
98.33