Structure Database (LMSD)

HO O H OH O
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

Main

Classification

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

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

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

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

Admin

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