Metabolite 16-HETE

Name
16-HETE
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 320.473
Monoisotopic: 320.23514489
Chemical Formula
C20H32O3
InChI Key
JEKNPVYFNMZRJG-UFINWASNSA-N
InChI
InChI=1S/C20H32O3/c1-2-3-16-19(21)17-14-12-10-8-6-4-5-7-9-11-13-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14-
IUPAC Name
(5Z,8Z,11Z,14Z)-16-hydroxyicosa-5,8,11,14-tetraenoic acid
SMILES
[H]OC(=O)C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])(O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f79-1395000000-2d2f3d1378670c5688f9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0009000000-48b5f68444c613d7530f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-02t9-0096000000-fcb5db63ca6823af3603
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-1490000000-bd20af48cc6f1725c8ef
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-1290000000-3ae2e73f46093d913139
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-002f-9700000000-b3e25da6a3e8956bf8dc
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-188.207
predicted
DeepCCS 1.0 (2019)
[M+H]+189.93071
predicted
DeepCCS 1.0 (2019)
[M+Na]+196.1087
predicted
DeepCCS 1.0 (2019)
ChemSpider
4946801
ChEBI
63994
Predicted Properties
PropertyValueSource
Water Solubility0.00198 mg/mLALOGPS
logP5.77ALOGPS
logP5.36Chemaxon
logS-5.2ALOGPS
pKa (Strongest Acidic)4.82Chemaxon
pKa (Strongest Basic)-1.6Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area57.53 Å2Chemaxon
Rotatable Bond Count14Chemaxon
Refractivity101.47 m3·mol-1Chemaxon
Polarizability37.37 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon