Structure Database (LMSD)

Common Name
alpha-carboxydimethyloctylhydroxychroman
Systematic Name
(2S,6R)-5-[(2R)-6-Hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]-5,9-dimethylnonanoic acid
Synonyms
  • CDMOHC
LM ID
LMPR02020077
Status
Active
Exact Mass
Calculate m/z
390.27701
Formula
C24H38O4
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

String Representations

InChiKey (Click to copy)
CUGVBZDXUTZXJO-JRLRZGBRSA-N
InChi (Click to copy)
InChI=1S/C24H38O4/c1-15(9-7-11-16(2)23(26)27)10-8-13-24(6)14-12-20-19(5)21(25)17(3)18(4)22(20)28-24/h15-16,25H,7-14H2,1-6H3,(H,26,27)/t15-,16+,24-/m1/s1
SMILES (Click to copy)
C1(C)=C(C)C2O[C@@](CCC[C@]([H])(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

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 2
Aromatic Rings 1
Rotatable Bonds 9
Van der Waals Molecular Volume 412.74
Topological Polar Surface Area 68.83
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 6.38
Molar Refractivity 113.85

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