Metabolite 13'-hydroxy-alpha-tocopherol

Name
13'-hydroxy-alpha-tocopherol
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 446.7055
Monoisotopic: 446.375995466
Chemical Formula
C29H50O3
InChI Key
URYLCCKXLNXSRS-XIRVVSDESA-N
InChI
InChI=1S/C29H50O3/c1-20(13-9-14-22(3)19-30)11-8-12-21(2)15-10-17-29(7)18-16-26-25(6)27(31)23(4)24(5)28(26)32-29/h20-22,30-31H,8-19H2,1-7H3/t20-,21+,22?,29+/m0/s1
IUPAC Name
(2R)-2-[(4R,8S)-13-hydroxy-4,8,12-trimethyltridecyl]-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-6-ol
SMILES
CC(CO)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2C
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-05pk-2796500000-696d167e7dff626a2856
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004j-3633900000-a2957fb042fc9bd064c4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0000900000-b5da94f35f4c1e1335e2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0901700000-6087217d38266428866e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9605200000-4d351782e10ebdafde08
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03g0-0866900000-6ccdb8c568968fea8e0f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9740100000-141d3c6ecc98c6e1c71b
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-233.4299339
predicted
DarkChem Lite v0.1.0
[M-H]-213.07996
predicted
DeepCCS 1.0 (2019)
[M+H]+232.6837339
predicted
DarkChem Lite v0.1.0
[M+H]+215.47551
predicted
DeepCCS 1.0 (2019)
[M+Na]+232.9781339
predicted
DarkChem Lite v0.1.0
[M+Na]+221.38805
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0012559
ChemSpider
34999549
ChEBI
84962
Predicted Properties
PropertyValueSource
Water Solubility3.7e-05 mg/mLALOGPS
logP8.07ALOGPS
logP9.15Chemaxon
logS-7.1ALOGPS
pKa (Strongest Acidic)10.8Chemaxon
pKa (Strongest Basic)-1.7Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area49.69 Å2Chemaxon
Rotatable Bond Count13Chemaxon
Refractivity137.23 m3·mol-1Chemaxon
Polarizability57.32 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon