LIPID MAPS

Structure Database (LMSD)

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Common Name

alpha-carboxyethylhydroxychroman sulfate

Systematic Name

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

Synonyms

CEHC sulfate

LM ID

LMPR02020083

Formula

C₁₆H₂₂O₇S

Exact Mass

Calculate m/z

358.108627

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

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

String Representations

InChiKey (Click to copy)

DFNUJIUXQRXFLH-INIZCTEOSA-N

InChi (Click to copy)

InChI=1S/C16H22O7S/c1-9-10(2)15-12(11(3)14(9)18)5-7-16(4,22-15)8-6-13(17)23-24(19,20)21/h18H,5-8H2,1-4H3,(H,19,20,21)/t16-/m0/s1

SMILES (Click to copy)

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

Other Databases

PubChem CID

171119213

Calculated Physicochemical Properties

Heavy Atoms 24

Rings 2

Aromatic Rings 1

Rotatable Bonds 5

Van der Waals Molecular Volume 319.22

Topological Polar Surface Area 112.20

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 7

logP 4.07

Molar Refractivity 86.97

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Created at

5th Aug 2021

Updated at