Metabolite 9-HETE

Name
9-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
KATOYYZUTNAWSA-ZMTMACIGSA-N
InChI
InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h6-7,9-11,13-14,17,19,21H,2-5,8,12,15-16,18H2,1H3,(H,22,23)/b7-6-,11-9-,13-10-,17-14-
IUPAC Name
(5Z,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoic acid
SMILES
[H]OC(=O)C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])/C(/[H])=C(/[H])C([H])(O)C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])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/MSsplash10-0f79-3396000000-67ede5c864865297ae66
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0039000000-79821cb8ac805f7ca894
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-055u-6690000000-60b6af4451158beb9976
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ldi-0695000000-14b1c6d9892e9b259f32
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-057l-9420000000-184ea05da9208820afc9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0uxr-0290000000-bf2e477b8f0a2c8c0011
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-189.95409
predicted
DeepCCS 1.0 (2019)
[M+H]+191.64043
predicted
DeepCCS 1.0 (2019)
[M+Na]+197.79726
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00163 mg/mLALOGPS
logP5.88ALOGPS
logP5.36Chemaxon
logS-5.3ALOGPS
pKa (Strongest Acidic)4.49Chemaxon
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
Polarizability38.35 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon