LIPID MAPS

Structure Database (LMSD)

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Common Name

alpha-carboxyethylhydroxychroman

Systematic Name

5-[(2R)-6-Hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]-propanoic acid

Synonyms

CEHC

LM ID

LMPR02020080

Formula

C₁₆H₂₂O₄

Exact Mass

Calculate m/z

278.15181

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

AXODOWFEFKOVSH-INIZCTEOSA-N

InChi (Click to copy)

InChI=1S/C16H22O4/c1-9-10(2)15-12(11(3)14(9)19)5-7-16(4,20-15)8-6-13(17)18/h19H,5-8H2,1-4H3,(H,17,18)/t16-/m0/s1

SMILES (Click to copy)

C1(C)=C(C)C2O[C@@](CCC(=O)O)(C)CCC=2C(C)=C1O

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

DOI: 10.3945/ajcn.112.042929

Other Databases

PubChem CID

12073949

Calculated Physicochemical Properties

Heavy Atoms 20

Rings 2

Aromatic Rings 1

Rotatable Bonds 3

Van der Waals Molecular Volume 274.34

Topological Polar Surface Area 68.83

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 4

logP 3.55

Molar Refractivity 77.05

Admin

Created at

5th Aug 2021

Updated at