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
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