Structure Database (LMSD)

Common Name
alpha-carboxymethyloctylhydroxychroman
Systematic Name
(4S)-5-[(2R)-6-Hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]-4-methylheptanoic acid
Synonyms
  • CMHHC
LM ID
LMPR02020078
Formula
C21H32O4
Exact Mass
Calculate m/z
348.23006
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Quinones and hydroquinones [PR02]
Vitamin E [PR0202]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Novel metabolites and roles for α-tocopherol in humans and mice discovered by mass spectrometry-based metabolomics.,
Am J Clin Nutr, 2012
Pubmed ID: 22952181

String Representations

InChiKey (Click to copy)
RXYXCDMLSTZSRY-YEJXKQKISA-N
InChi (Click to copy)
InChI=1S/C21H32O4/c1-13(8-9-18(22)23)7-6-11-21(5)12-10-17-16(4)19(24)14(2)15(3)20(17)25-21/h13,24H,6-12H2,1-5H3,(H,22,23)/t13-,21+/m0/s1
SMILES (Click to copy)
C1(C)=C(C)C2O[C@@](CCC[C@]([H])(C)CCC(=O)O)(C)CCC=2C(C)=C1O

Other Databases

PubChem CID
171119215

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 2
Aromatic Rings 1
Rotatable Bonds 7
Van der Waals Molecular Volume 360.84
Topological Polar Surface Area 68.83
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 5.36
Molar Refractivity 100.07

Admin

Created at
5th Aug 2021
Updated at
5th Aug 2021