Metabolite 13-HETE

Name
13-HETE
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 320.4663
Monoisotopic: 320.23514489
Chemical Formula
C20H32O3
InChI Key
SAKQICHVWOJSNI-BWWNDVLWSA-N
InChI
InChI=1S/C20H32O3/c1-2-3-4-10-13-16-19(21)17-14-11-8-6-5-7-9-12-15-18-20(22)23/h6-9,13-14,16-17,19,21H,2-5,10-12,15,18H2,1H3,(H,22,23)/b8-6-,9-7-,16-13-,17-14-
IUPAC Name
(5Z,8Z,11Z,14Z)-13-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])(O)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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0udm-9573000000-fd1ef654a114fbdce8f9
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f79-0293000000-70095381b8db503f3be0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0009000000-61a1e81e96776bd0d536
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0uxr-0459000000-01e14d3f05a82a0f79d5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-1590000000-a9abb38e765d75470632
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001j-1291000000-09473aa2268d828da822
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0aou-5910000000-ebf636780b08988dcfd0
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-225.1068341
predicted
DarkChem Lite v0.1.0
[M-H]-190.84244
predicted
DeepCCS 1.0 (2019)
[M+H]+224.9328341
predicted
DarkChem Lite v0.1.0
[M+H]+193.20044
predicted
DeepCCS 1.0 (2019)
[M+Na]+224.9711341
predicted
DarkChem Lite v0.1.0
[M+Na]+199.2936
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0012567
ChemSpider
35032542
ChEBI
137345
Predicted Properties
PropertyValueSource
Water Solubility0.00165 mg/mLALOGPS
logP5.82ALOGPS
logP5.51Chemaxon
logS-5.3ALOGPS
pKa (Strongest Acidic)4.82Chemaxon
pKa (Strongest Basic)-1.9Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area57.53 Å2Chemaxon
Rotatable Bond Count14Chemaxon
Refractivity101.32 m3·mol-1Chemaxon
Polarizability38.02 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon