LIPID MAPS

Structure Database (LMSD)

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Common Name

alpha-carboxymethylbutylhydroxychroman

Systematic Name

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

Synonyms

CMBHC

LM ID

LMPR02020079

Formula

C₁₉H₂₈O₄

Exact Mass

Calculate m/z

320.19876

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)

QWPNLVBAEZJBMI-JEOXALJRSA-N

InChi (Click to copy)

InChI=1S/C19H28O4/c1-11(18(21)22)7-6-9-19(5)10-8-15-14(4)16(20)12(2)13(3)17(15)23-19/h11,20H,6-10H2,1-5H3,(H,21,22)/t11-,19+/m0/s1

SMILES (Click to copy)

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

Other Databases

PubChem CID

29920068

Calculated Physicochemical Properties

Heavy Atoms 23

Rings 2

Aromatic Rings 1

Rotatable Bonds 5

Van der Waals Molecular Volume 326.24

Topological Polar Surface Area 68.83

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 4

logP 4.58

Molar Refractivity 90.83

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Created at

5th Aug 2021

Updated at